data_5nwu_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 5nwu _Structure_validation_residue.Date_analyzed 2017-12-01 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 ' 2' ' ' ILE . . . . . . . . . . . . . 11.4 pt . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 109.35 -0.611 . . . . 74.32 109.35 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -68.96 -12.37 64.92 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.519 1.137 . . . . 64.12 110.989 179.92 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -78.97 -25.35 43.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 0.791 . . . . 74.21 109.288 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -68.47 -35.19 77.2 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.521 1.138 . . . . 73.24 109.332 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -63.75 -48.65 76.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 71.14 111.019 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -60.85 -30.87 70.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 75.02 109.276 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -63.66 -31.36 80.51 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.548 1.155 . . . . 74.2 111.04 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 8.5 t80 -70.28 -52.55 22.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 0.78 . . . . 63.21 110.948 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 6.2 mt -65.25 -31.2 72.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.421 1.076 . . . . 75.42 109.271 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -74.56 -41.49 35.8 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.468 1.105 . . . . 72.3 111.0 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.98 -47.77 73.45 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.489 0.758 . . . . 73.3 109.33 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -54.42 -23.92 17.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 75.24 109.342 179.928 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -70.49 -57.02 6.96 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.53 1.144 . . . . 61.52 111.019 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 37.8 m -62.29 -16.31 53.12 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.444 0.732 . . . . 73.13 110.046 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.2 tptp -84.13 -71.39 0.51 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 74.2 109.306 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.462 1.101 . . . . 75.51 109.299 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.1 tttt . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.303 -0.629 . . . . 75.12 109.303 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -78.22 -56.53 4.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 55.3 109.261 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.8 tt0 -55.24 -27.52 46.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 73.02 110.307 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.2 tm0? -69.7 -45.15 68.9 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.556 1.16 . . . . 75.13 110.272 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 43.3 mt-10 -64.22 -34.41 78.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.403 1.064 . . . . 74.13 110.256 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.94 -40.31 60.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.105 . . . . 75.21 109.307 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -69.74 -26.95 64.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 74.35 109.286 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 23.0 tt0 -58.54 -41.86 86.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.407 1.067 . . . . 63.43 110.239 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.87 -33.51 71.92 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 75.44 109.317 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -56.21 -40.22 73.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 74.25 109.331 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.9 ttmt -74.03 -29.36 61.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 75.54 109.295 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.437 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 7.6 t90 -70.1 -30.42 67.63 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.007 -1.108 . . . . 73.33 108.007 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.12 -30.93 50.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 62.12 109.259 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 23.2 m -52.79 -32.59 44.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.443 1.089 . . . . 65.5 109.964 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.79 -46.61 71.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.453 1.096 . . . . 74.12 109.27 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 37.7 m95 . . . . . 0 C--N 1.326 -0.432 0 N-CA-C 108.021 -1.103 . . . . 73.23 108.021 179.998 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.7 pt . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.272 -0.64 . . . . 72.13 109.272 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.79 -12.39 28.2 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.505 1.128 . . . . 74.34 111.044 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.19 -17.4 40.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 0.759 . . . . 74.22 109.338 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 10.2 mt -71.57 -36.95 71.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 75.41 109.276 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.593 ' C ' ' CD1' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -82.24 -33.49 29.23 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.501 1.125 . . . . 73.21 110.988 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.492 ' O ' ' CD1' ' A' ' 10' ' ' LEU . 0.3 OUTLIER -57.74 -29.81 65.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 74.53 109.345 -179.941 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -85.61 -22.49 50.26 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.508 1.13 . . . . 74.44 111.049 179.913 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -76.7 -54.78 6.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 0.744 . . . . 73.15 111.015 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.497 ' CD1' ' N ' ' A' ' 11' ' ' GLY . 0.0 OUTLIER -61.58 -23.11 65.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 71.0 109.318 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . 0.497 ' N ' ' CD1' ' A' ' 10' ' ' LEU . . . -68.22 -33.95 79.42 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.539 1.149 . . . . 74.03 111.034 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.16 -42.87 73.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 0.746 . . . . 62.25 109.236 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.3 -23.37 67.27 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.46 1.1 . . . . 74.22 109.283 -179.919 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -80.37 -56.3 3.23 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.482 1.114 . . . . 63.3 110.953 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 6.4 p -63.99 -14.77 56.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.454 0.738 . . . . 72.12 109.917 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.38 -57.02 7.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 73.32 109.345 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 4.4 tptt . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 75.03 109.305 179.994 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.3 mptt . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.32 -0.622 . . . . 65.45 109.32 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 4.4 m120 -49.52 111.97 0.58 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 55.41 109.316 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -56.58 -27.97 59.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.438 1.086 . . . . 72.42 110.223 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.5 tt0 -51.71 -46.1 63.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 74.42 110.267 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 7.1 mt-10 -53.67 -32.26 50.92 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.113 . . . . 73.54 110.388 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.16 -38.23 72.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 71.42 109.225 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.68 -28.92 68.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.437 1.086 . . . . 71.03 109.246 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -58.4 -35.87 72.69 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.534 1.146 . . . . 72.24 110.285 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.12 -31.32 70.83 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.553 1.158 . . . . 72.12 109.26 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . 0.422 ' O ' ' CB ' ' A' ' 31' ' ' ALA . 5.9 t70 -58.04 -49.47 76.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.585 1.178 . . . . 71.34 109.329 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.46 -38.06 89.7 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 1.112 . . . . 74.45 109.288 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.59 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 10.8 t90 -63.78 -22.5 66.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 75.54 107.974 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . 0.422 ' CB ' ' O ' ' A' ' 28' ' ' ASP . . . -59.83 -29.07 68.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 64.11 109.304 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 54.8 m -53.17 -33.24 51.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.435 1.084 . . . . 74.34 110.008 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -53.11 -42.94 66.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.103 . . . . 71.32 109.275 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 34.4 m95 . . . . . 0 C--N 1.326 -0.44 0 N-CA-C 107.979 -1.119 . . . . 75.14 107.979 -179.994 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.3 tt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.293 -0.632 . . . . 74.34 109.293 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -79.59 -8.47 87.71 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.519 1.137 . . . . 70.44 110.974 -179.929 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -76.51 -19.45 57.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.435 0.726 . . . . 73.53 109.205 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.0 mp -54.35 -29.22 47.52 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.498 1.124 . . . . 74.13 109.223 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.2 m-85 -86.45 -47.56 9.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 71.32 111.035 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.403 ' O ' ' N ' ' A' ' 11' ' ' GLY . 2.8 mp -52.74 -37.08 58.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.099 . . . . 75.03 109.299 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.89 -53.49 22.94 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.479 1.112 . . . . 75.01 110.991 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 13.9 m-30 -51.65 -51.34 56.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.437 0.728 . . . . 74.34 111.02 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.6 mt -76.09 -24.02 55.0 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 72.33 109.279 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . 0.403 ' N ' ' O ' ' A' ' 7' ' ' LEU . . . -60.56 -31.76 75.88 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.5 1.125 . . . . 63.23 111.048 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.14 -46.96 75.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 0.762 . . . . 75.44 109.305 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -69.57 -25.87 64.2 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.543 1.152 . . . . 72.54 109.26 -179.904 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -60.68 -60.25 8.8 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.558 1.161 . . . . 55.0 111.028 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 68.0 m -54.11 -42.33 69.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 0.779 . . . . 63.54 110.008 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -52.04 -69.23 0.12 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.436 1.085 . . . . 61.53 109.33 179.939 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 3.6 mmtp . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.454 1.096 . . . . 73.44 109.244 -179.99 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 19.6 mmmt . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.346 -0.613 . . . . 72.21 109.346 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -159.46 169.38 24.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 60.34 109.289 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -69.39 -46.03 67.86 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.557 1.161 . . . . 74.21 110.326 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 11.5 tt0 -58.11 -44.55 87.74 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.429 1.081 . . . . 74.44 110.269 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -55.24 -33.66 63.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 73.34 110.311 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.3 tt -72.21 -39.65 68.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 75.22 109.284 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.41 -28.43 69.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 75.14 109.294 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -58.05 -43.14 86.71 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.536 1.147 . . . . 62.23 110.266 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -64.3 -36.11 83.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 74.55 109.303 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 6.4 t0 -56.57 -39.73 73.99 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.584 1.177 . . . . 74.11 109.199 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 20.0 mtpt -74.72 -37.13 62.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 74.23 109.273 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.494 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 31.5 t90 -58.45 -19.79 39.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 74.04 108.067 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.84 -29.33 54.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 53.33 109.271 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -53.21 -32.93 50.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.435 1.084 . . . . 65.42 110.018 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.6 -47.47 70.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.156 . . . . 74.15 109.363 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 49.2 m95 . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.57 1.169 . . . . 65.14 108.009 179.973 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.243 -0.651 . . . . 71.13 109.243 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -82.56 -25.55 50.12 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.508 1.13 . . . . 72.11 110.936 -179.937 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -70.13 -50.13 43.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 0.757 . . . . 74.12 109.28 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -66.41 -38.95 88.6 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.5 1.125 . . . . 75.3 109.295 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -46.0 -43.36 14.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.433 1.083 . . . . 73.33 110.982 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -57.43 -42.67 82.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 70.34 109.302 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -55.65 -54.95 31.32 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.447 1.092 . . . . 70.23 111.013 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 25.7 m-85 -63.38 -27.47 69.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 0.802 . . . . 74.12 110.987 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -64.94 -35.52 81.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 73.51 109.322 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -49.28 -31.64 12.9 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.491 1.12 . . . . 64.11 110.965 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -74.73 -43.24 56.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 0.766 . . . . 74.2 109.259 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -60.36 -27.53 67.46 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 73.43 109.349 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -73.81 -57.95 4.68 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.488 1.118 . . . . 65.35 110.986 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 68.6 m -53.51 -20.96 5.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.49 0.759 . . . . 74.12 110.044 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -78.32 -61.48 1.99 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 73.45 109.306 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 75.12 109.34 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 7.0 mtmt . . . . . 0 N--CA 1.452 -0.36 0 N-CA-C 109.308 -0.627 . . . . 73.54 109.308 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 3.9 m-20 175.39 145.51 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 73.25 109.355 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -57.85 -40.44 80.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.438 1.087 . . . . 75.4 110.296 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -59.93 -45.61 92.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 72.34 110.281 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -59.25 -31.49 69.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 74.21 110.295 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.8 tt -75.27 -37.84 60.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.57 1.169 . . . . 72.05 109.275 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.48 -29.07 69.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 74.04 109.321 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -55.17 -52.81 62.14 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.486 1.116 . . . . 75.23 110.288 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -56.08 -31.0 62.82 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.135 . . . . 74.2 109.365 179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -58.92 -46.0 89.01 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.417 1.073 . . . . 74.43 109.254 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 7.8 mmtp -74.73 -33.27 62.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.433 1.083 . . . . 74.14 109.34 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.523 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 8.4 t90 -61.61 -25.61 67.46 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 107.977 -1.12 . . . . 73.31 107.977 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -59.25 -28.55 66.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 72.53 109.233 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 48.6 m -53.23 -33.1 51.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 70.11 110.023 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.15 -39.3 66.4 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.519 1.137 . . . . 73.44 109.295 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 57.7 m95 . . . . . 0 C--N 1.325 -0.471 0 N-CA-C 107.995 -1.113 . . . . 71.41 107.995 179.977 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.4 pt . . . . . 0 N--CA 1.454 -0.257 0 N-CA-C 109.333 -0.617 . . . . 71.03 109.333 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -71.51 -16.95 75.99 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.505 1.128 . . . . 42.44 110.974 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -53.2 -41.19 65.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 0.739 . . . . 74.2 109.297 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.9 mt -63.23 -40.63 98.0 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.116 . . . . 73.11 109.324 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.4 t80 -45.94 -32.63 2.82 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.082 . . . . 73.02 110.994 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.98 -42.36 89.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.586 1.179 . . . . 74.22 109.31 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -55.74 -28.83 53.24 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.523 1.139 . . . . 71.21 110.967 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -59.67 -55.86 29.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 0.765 . . . . 73.02 110.988 -179.923 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.96 -38.44 86.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.557 1.161 . . . . 72.34 109.273 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -54.96 -49.82 61.02 Favored Glycine 0 CA--C 1.531 1.089 0 O-C-N 124.459 1.099 . . . . 63.44 110.925 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -66.68 -38.73 87.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.571 0.807 . . . . 74.11 109.307 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.97 -29.01 69.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.569 1.168 . . . . 72.14 109.316 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.97 -56.9 10.64 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.482 1.114 . . . . 70.34 110.987 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.8 t -48.36 -42.16 30.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 0.742 . . . . 72.14 109.976 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 22.8 mtpt -69.05 -74.55 0.13 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 75.3 109.282 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 65.41 109.396 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 8.2 mtmt . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 109.242 -0.651 . . . . 73.4 109.242 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -135.97 126.77 27.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 74.51 109.3 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -64.06 -31.82 73.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 72.32 110.321 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 7.2 mt-30 -64.56 -54.72 27.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 74.42 110.318 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -54.91 -33.15 61.8 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 74.21 110.33 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.61 -37.49 62.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 50.5 109.278 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -72.08 -26.62 62.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.162 . . . . 74.25 109.276 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 18.6 tt0 -58.99 -40.04 83.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 72.44 110.257 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.35 -33.14 74.13 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.526 1.141 . . . . 75.51 109.325 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 35.8 t0 -56.42 -45.93 80.48 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 1.152 . . . . 74.42 109.335 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.5 mtpm? -74.78 -32.46 62.03 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.469 1.106 . . . . 75.22 109.244 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.528 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 10.3 t90 -63.91 -25.73 68.28 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.132 . . . . 75.2 107.968 -179.911 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -56.78 -30.25 63.47 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.556 1.16 . . . . 60.53 109.254 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 5.5 t -53.08 -32.48 47.3 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.508 1.13 . . . . 72.1 109.983 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.27 -44.92 68.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.586 1.179 . . . . 72.13 109.292 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.6 m95 . . . . . 0 C--N 1.325 -0.494 0 N-CA-C 108.006 -1.109 . . . . 74.12 108.006 -179.994 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.2 tt . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.279 -0.637 . . . . 64.42 109.279 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -95.0 14.87 64.58 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.495 1.122 . . . . 62.45 110.981 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -75.37 -22.1 57.79 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.532 0.783 . . . . 75.13 109.283 -179.927 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -61.63 -44.56 96.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.564 1.165 . . . . 74.23 109.268 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.46 ' CD2' ' C ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -68.22 -33.27 74.1 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.451 1.094 . . . . 62.13 111.02 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 16.9 tp -69.64 -33.35 72.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 74.43 109.29 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.26 -34.18 55.33 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.458 1.099 . . . . 74.54 110.987 179.944 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.7 m-30 -65.64 -46.61 78.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 0.776 . . . . 70.12 110.966 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -68.28 -41.61 80.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 74.53 109.248 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -59.0 -24.7 58.64 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.435 1.084 . . . . 73.41 110.958 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -54.9 -44.24 73.97 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 0.778 . . . . 72.53 109.298 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -59.32 -25.36 64.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 61.1 109.27 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.91 -58.49 5.23 Favored Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.46 1.1 . . . . 63.43 110.983 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.5 t -54.04 -25.9 23.8 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.522 0.778 . . . . 70.25 110.023 179.949 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 18.1 ttpt -64.78 -58.71 5.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.567 1.167 . . . . 71.5 109.36 179.94 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 13.8 mmtp . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 74.34 109.302 -179.99 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.24 -0.652 . . . . 74.24 109.24 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -128.52 154.49 46.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 71.43 109.292 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -57.19 -49.48 75.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 75.1 110.246 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -51.99 -48.99 64.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 74.5 110.245 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 15.2 mt-10 -57.36 -32.63 66.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.149 . . . . 75.34 110.307 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -74.06 -41.43 61.76 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 74.0 109.24 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -65.75 -29.86 70.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.575 1.172 . . . . 75.15 109.303 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 24.8 tt0 -57.77 -43.56 85.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.162 . . . . 73.23 110.36 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -61.03 -33.16 72.84 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.107 . . . . 75.52 109.288 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -57.03 -56.89 15.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 74.22 109.285 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.25 -34.47 77.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.435 1.084 . . . . 74.32 109.265 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.417 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 6.0 t90 -58.81 -31.68 68.66 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.52 1.138 . . . . 53.31 107.973 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.78 -28.41 48.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.559 1.162 . . . . 62.53 109.308 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 23.7 p -57.12 -32.39 66.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.619 1.199 . . . . 74.34 110.017 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -53.41 -20.98 5.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 75.14 109.266 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 45.5 m95 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 75.51 107.972 179.977 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 10.9 tt . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.324 -0.621 . . . . 75.24 109.324 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -81.63 -5.86 89.56 Favored Glycine 0 CA--C 1.532 1.119 0 O-C-N 124.563 1.164 . . . . 75.5 110.979 -179.94 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.46 -24.38 67.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.591 0.818 . . . . 61.02 109.314 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.11 -30.68 71.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 73.54 109.287 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.9 t80 -85.98 -31.52 22.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.555 1.159 . . . . 73.14 111.007 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -58.91 -45.01 91.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.112 . . . . 72.14 109.326 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -52.45 -42.82 57.78 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.521 1.138 . . . . 74.44 110.981 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.5 t80 -62.82 -54.87 32.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 0.794 . . . . 73.43 110.996 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 31.7 mt -57.55 -23.68 51.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 74.21 109.326 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -53.62 -45.84 67.33 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.493 1.12 . . . . 42.5 110.968 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -70.25 -48.94 54.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 0.764 . . . . 63.2 109.288 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.41 ' O ' ' N ' ' A' ' 17' ' ' LYS . . . -56.94 -27.18 60.77 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.118 . . . . 73.44 109.239 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -49.34 -60.04 6.58 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.547 1.154 . . . . 61.4 111.002 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.3 t -78.66 -58.38 3.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 0.765 . . . . 74.24 110.042 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 22.1 mttt -46.4 -61.36 1.83 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.146 . . . . 75.12 109.269 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.41 ' N ' ' O ' ' A' ' 13' ' ' ALA . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.552 1.157 . . . . 74.14 109.29 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 12.7 mtpt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.324 -0.621 . . . . 75.31 109.324 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER 172.32 164.5 0.11 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 74.3 109.316 179.895 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -68.71 -44.31 74.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 74.53 110.294 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -57.2 -38.39 73.61 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.516 1.135 . . . . 65.23 110.325 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -59.21 -32.21 69.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.135 . . . . 61.41 110.305 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -73.27 -42.58 62.3 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 72.54 109.284 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -63.91 -29.67 70.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.155 . . . . 61.11 109.358 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -58.89 -39.76 82.39 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.458 1.099 . . . . 73.13 110.376 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -64.74 -32.39 74.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 64.01 109.3 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -55.99 -46.02 78.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 75.34 109.298 179.944 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.3 ttmt -74.22 -30.97 62.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 75.24 109.226 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.417 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 7.5 t90 -58.56 -30.51 67.2 Favored 'General case' 0 C--N 1.324 -0.519 0 N-CA-C 107.98 -1.118 . . . . 75.21 107.98 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.8 -28.4 48.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 74.11 109.29 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 49.4 m -57.03 -32.42 66.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 75.22 110.008 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.21 -21.13 4.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 74.41 109.283 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 45.3 m95 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 74.33 107.99 -179.958 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 14.7 pt . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.269 -0.641 . . . . 60.42 109.269 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -83.82 -7.91 85.1 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.526 1.141 . . . . 72.33 110.989 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.25 -49.5 75.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 0.763 . . . . 75.24 109.346 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.406 ' O ' ' N ' ' A' ' 8' ' ' GLY . 0.0 OUTLIER -51.79 -53.45 39.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.552 1.157 . . . . 74.4 109.27 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 53.2 t80 -46.72 -41.14 14.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 74.41 111.038 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 tp -61.6 -35.62 78.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 73.14 109.354 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . 0.406 ' N ' ' O ' ' A' ' 5' ' ' LEU . . . -72.95 -60.25 3.97 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.47 1.106 . . . . 71.33 111.053 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -48.89 -50.11 36.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 0.769 . . . . 75.31 110.937 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -70.92 -30.99 67.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 74.42 109.316 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -60.55 -31.29 74.25 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.554 1.159 . . . . 64.03 110.967 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.43 -47.86 83.82 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.601 0.824 . . . . 64.51 109.329 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -61.97 -25.15 67.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 73.1 109.325 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.72 -57.09 10.45 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.553 1.158 . . . . 74.54 111.009 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -49.7 -23.04 1.56 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.604 0.826 . . . . 72.14 109.966 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.3 mmpp? -83.64 -68.92 0.67 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 64.12 109.267 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.7 tptt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 74.42 109.307 -179.999 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 4.4 mttt . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.321 -0.622 . . . . 73.51 109.321 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 5.0 m120 -146.0 -66.69 0.29 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 74.54 109.278 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -66.66 -28.81 68.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.569 1.168 . . . . 74.52 110.305 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -65.52 -49.13 70.08 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.557 1.16 . . . . 73.32 110.289 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 88.0 mt-10 -55.31 -33.54 63.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 72.34 110.3 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 3.1 tm? -73.76 -37.97 64.87 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.519 1.137 . . . . 71.25 109.335 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.48 -33.67 76.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 75.23 109.333 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -54.68 -46.34 74.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.526 1.141 . . . . 73.14 110.331 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.89 -32.76 74.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.137 . . . . 62.21 109.288 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -57.99 -41.93 84.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 72.25 109.315 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.12 -37.56 66.62 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.554 1.159 . . . . 75.32 109.257 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.529 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 7.0 t90 -64.96 -27.23 68.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 1.158 . . . . 72.15 108.02 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.5 -29.88 51.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 73.25 109.27 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.65 -33.69 48.16 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.551 1.157 . . . . 71.23 109.932 -179.935 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.429 HD11 ' CE2' ' A' ' 30' ' ' TRP . 0.3 OUTLIER -53.88 -49.65 68.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.152 . . . . 75.03 109.323 -179.989 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 58.1 m95 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 74.53 108.01 179.968 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . 0.418 HG13 ' N ' ' A' ' 3' ' ' GLY . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.31 -0.626 . . . . 74.35 109.31 . . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . 0.418 ' N ' HG13 ' A' ' 2' ' ' ILE . . . -82.8 0.39 89.59 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.47 1.106 . . . . 75.32 111.028 179.944 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -85.92 -32.58 21.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 0.759 . . . . 75.25 109.24 -179.899 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -65.1 -33.11 75.25 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 74.35 109.324 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.448 ' HA ' ' CE1' ' A' ' 9' ' ' PHE . 4.0 t80 -55.21 -38.76 68.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 75.5 111.022 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -70.22 -31.71 69.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 73.44 109.29 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -55.35 -25.43 40.94 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.501 1.125 . . . . 73.33 111.049 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.448 ' CE1' ' HA ' ' A' ' 6' ' ' PHE . 12.2 m-30 -71.17 -41.48 70.32 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 0.756 . . . . 75.03 111.013 179.917 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.9 mt -76.74 -28.98 55.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 71.23 109.322 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -61.64 -21.8 60.99 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.519 1.137 . . . . 72.33 110.994 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -75.36 -36.94 60.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.39 0.7 . . . . 74.51 109.264 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.05 -26.33 62.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.097 . . . . 75.32 109.296 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -64.11 -60.62 6.97 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.541 1.151 . . . . 64.02 110.969 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.2 t -53.82 -42.05 68.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 0.759 . . . . 72.22 109.923 -179.928 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.6 mttm -47.08 -70.5 0.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 71.43 109.347 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.549 1.156 . . . . 74.11 109.368 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . 0.421 ' CG ' ' N ' ' A' ' 20' ' ' ASN . 4.9 tttt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.34 -0.615 . . . . 73.22 109.34 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.421 ' N ' ' CG ' ' A' ' 19' ' ' LYS . 7.1 m-20 -131.8 103.52 6.39 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 63.24 109.325 179.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -60.54 -39.33 87.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 75.31 110.363 179.936 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -59.53 -45.59 91.34 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 72.21 110.272 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -64.73 -33.39 75.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 75.2 110.294 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.67 -37.73 73.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 74.45 109.308 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.8 tp -64.76 -29.64 70.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 75.11 109.28 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -54.58 -44.52 73.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 71.34 110.266 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.01 -33.06 75.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 74.44 109.282 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -56.72 -51.55 68.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 74.32 109.367 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.3 -32.96 67.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 65.34 109.327 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 12.2 t90 -58.77 -28.28 65.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 75.15 108.033 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.93 -28.76 53.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 72.22 109.25 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.6 p -53.64 -32.89 53.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 73.32 110.019 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -59.82 -47.73 84.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 74.04 109.246 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 13.4 m95 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 73.22 108.004 -179.997 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 3.0 pt . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.254 -0.647 . . . . 71.3 109.254 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -103.46 -42.46 2.01 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.62 1.2 . . . . 64.4 110.97 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -54.56 -20.83 8.68 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.555 0.797 . . . . 73.23 109.262 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 55.2 tp -58.92 -44.78 91.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 74.53 109.328 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.5 t80 -66.42 -38.85 88.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 74.31 110.961 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.1 tt -53.33 -43.71 67.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.452 1.095 . . . . 75.22 109.348 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.72 -36.94 92.95 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.433 1.083 . . . . 73.42 110.993 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -58.96 -45.24 91.0 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 0.761 . . . . 73.43 110.995 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 30.4 mt -74.04 -43.69 57.0 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.416 1.072 . . . . 74.45 109.338 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -49.13 -25.92 5.87 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.472 1.107 . . . . 74.02 110.998 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -76.27 -49.24 17.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 0.803 . . . . 64.22 109.277 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -57.94 -35.29 70.89 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.513 1.133 . . . . 74.52 109.238 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.46 -58.31 6.62 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.54 1.15 . . . . 74.12 110.985 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 51.5 p -50.31 -30.01 11.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.446 0.733 . . . . 71.53 109.997 -179.936 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 22.5 tttt -64.7 -66.0 0.6 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 74.32 109.28 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.3 mppp? . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 75.32 109.316 -179.943 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.278 -0.638 . . . . 72.13 109.278 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.6 m120 -81.8 116.46 21.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 74.04 109.357 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -71.12 -36.97 72.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 74.1 110.286 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 17.3 mt-30 -52.81 -43.09 65.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 74.2 110.309 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -55.73 -33.59 64.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.444 1.09 . . . . 74.44 110.295 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -72.08 -41.22 67.6 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.481 1.113 . . . . 73.52 109.302 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.62 -29.52 68.86 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.508 1.13 . . . . 73.32 109.392 179.936 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -54.64 -43.63 72.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 73.43 110.326 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.27 -35.73 79.89 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 70.24 109.333 179.94 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 2.9 t0 -57.71 -56.04 27.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.591 1.182 . . . . 72.41 109.295 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.61 -31.32 72.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.562 1.164 . . . . 73.1 109.294 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.496 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 18.2 t90 -58.61 -24.56 61.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 74.41 108.009 -179.927 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -55.48 -30.31 60.36 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.496 1.123 . . . . 70.1 109.304 179.931 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 3.1 t -52.72 -32.7 44.31 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.548 1.155 . . . . 55.33 109.996 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -53.47 -35.98 61.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 72.23 109.276 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 24.9 m95 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 74.02 108.002 -179.971 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.248 -0.649 . . . . 75.24 109.248 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -73.55 -33.7 58.0 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.504 1.127 . . . . 63.32 110.981 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -78.51 -17.18 56.61 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.469 0.746 . . . . 62.31 109.325 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.401 ' O ' ' N ' ' A' ' 8' ' ' GLY . 27.9 tp -66.47 -30.14 70.41 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 73.25 109.297 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 35.8 t80 -44.94 -38.27 4.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 73.23 111.016 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -58.2 -42.08 85.36 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.471 1.107 . . . . 65.43 109.285 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . 0.401 ' N ' ' O ' ' A' ' 5' ' ' LEU . . . -70.22 -24.3 76.72 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.535 1.147 . . . . 65.22 110.96 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -64.03 -52.6 58.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 0.786 . . . . 73.55 110.961 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 10.7 mt -77.79 -26.7 49.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 75.3 109.306 -179.941 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -78.2 -23.85 64.98 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.456 1.097 . . . . 74.44 110.984 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.06 -40.13 95.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 0.788 . . . . 74.31 109.267 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -56.46 -25.44 50.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.149 . . . . 75.12 109.27 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -65.89 -57.22 11.32 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.497 1.123 . . . . 72.43 111.032 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -55.59 -32.42 63.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.536 0.786 . . . . 75.43 109.973 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 35.5 mttp -69.24 -57.57 5.17 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.363 1.039 . . . . 73.12 109.298 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.448 ' N ' ' CD ' ' A' ' 17' ' ' LYS . 0.9 OUTLIER . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.535 1.147 . . . . 74.45 109.288 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 6.1 mtmt . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.248 -0.649 . . . . 73.4 109.248 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 29.6 m-80 -150.79 103.26 3.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 74.43 109.306 -179.931 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -61.89 -30.12 70.66 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 71.33 110.284 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . 0.408 ' OE1' ' N ' ' A' ' 22' ' ' GLN . 0.2 OUTLIER -54.15 -37.81 64.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 71.22 110.232 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 78.2 mt-10 -59.06 -34.19 71.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 73.32 110.285 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -74.4 -35.94 63.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.571 1.17 . . . . 73.01 109.378 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 2.9 tp -66.48 -33.42 75.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.565 1.165 . . . . 75.35 109.245 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -54.51 -39.77 67.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 72.33 110.364 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.81 -31.98 72.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.59 1.181 . . . . 75.54 109.296 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . 0.428 ' CG ' ' N ' ' A' ' 29' ' ' LYS . 0.0 OUTLIER -57.33 -51.31 69.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.557 1.161 . . . . 62.14 109.294 179.982 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . 0.428 ' N ' ' CG ' ' A' ' 28' ' ' ASP . 11.2 mtmt -64.98 -37.44 87.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.433 1.083 . . . . 70.44 109.288 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.532 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 10.9 t90 -59.86 -24.83 64.54 Favored 'General case' 0 C--N 1.324 -0.51 0 N-CA-C 107.995 -1.113 . . . . 74.42 107.995 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.17 -29.78 65.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 54.15 109.281 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 6.2 t -52.72 -32.65 44.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 73.01 109.975 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.21 -37.76 62.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 63.51 109.322 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 29.0 m95 . . . . . 0 C--N 1.326 -0.437 0 N-CA-C 108.01 -1.107 . . . . 74.11 108.01 179.961 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.335 -0.617 . . . . 74.12 109.335 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -74.61 -6.18 76.08 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.511 1.132 . . . . 42.14 110.987 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -86.55 -32.87 20.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 0.754 . . . . 74.35 109.332 179.918 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 58.3 mt -59.0 -39.2 81.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 73.13 109.246 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.41 ' CE1' HD13 ' A' ' 10' ' ' LEU . 1.6 t80 -62.09 -39.39 92.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 72.4 111.027 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 20.5 tp -67.7 -36.49 80.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 73.41 109.236 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.55 -27.71 72.86 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.458 1.099 . . . . 72.45 111.039 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -62.05 -51.96 65.88 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.448 0.734 . . . . 75.13 111.018 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.41 HD13 ' CE1' ' A' ' 6' ' ' PHE . 5.1 mt -70.33 -47.55 60.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 73.41 109.299 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -48.19 -35.11 13.66 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.449 1.093 . . . . 73.42 110.964 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -70.13 -43.47 70.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.529 0.782 . . . . 70.32 109.284 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -59.48 -24.34 63.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 64.04 109.317 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -62.22 -56.64 20.91 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.477 1.111 . . . . 74.23 111.019 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.2 m -48.47 -47.68 38.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.561 0.8 . . . . 72.14 110.012 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.1 tptt -48.12 -62.74 1.32 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.459 1.099 . . . . 73.23 109.278 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 8.7 mmtt . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 72.32 109.259 -179.968 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 19.3 mmtt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.295 -0.631 . . . . 75.21 109.295 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.5 t-20 -159.84 -57.72 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.565 1.166 . . . . 73.24 109.28 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.5 pm0 -74.54 -29.64 61.45 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.483 1.114 . . . . 73.23 110.259 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.3 tt0 -68.03 -37.62 81.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 75.4 110.308 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -58.09 -31.69 67.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 74.14 110.246 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -73.08 -36.25 66.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 74.32 109.252 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.78 -36.68 80.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 74.52 109.257 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.63 -42.54 71.36 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 64.32 110.286 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -68.96 -31.25 69.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.115 . . . . 74.31 109.217 -179.95 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 15.8 t70 -58.99 -42.2 89.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.423 1.077 . . . . 74.21 109.275 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.34 -33.18 63.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.434 1.084 . . . . 64.52 109.315 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.52 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 19.2 t90 -61.25 -20.81 63.26 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.934 -1.136 . . . . 72.11 107.934 -179.919 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -59.74 -29.32 68.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 70.32 109.258 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 25.1 t -53.82 -32.75 53.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 74.34 109.96 -179.943 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.89 -39.55 68.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 71.44 109.297 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 38.0 m95 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.149 . . . . 75.04 108.022 179.993 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 3.0 pt . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.33 -0.618 . . . . 73.24 109.33 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -54.7 -44.61 80.0 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.395 1.06 . . . . 71.43 110.973 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -75.83 -47.53 25.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 0.784 . . . . 70.43 109.244 -179.925 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -54.78 -29.22 53.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 65.33 109.29 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 42.7 t80 -48.84 -38.76 23.26 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 74.41 111.016 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.3 mt -70.22 -44.21 69.07 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.502 1.126 . . . . 75.32 109.346 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.64 -26.25 71.92 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.443 1.09 . . . . 73.41 111.008 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 12.5 t80 -76.67 -45.42 29.8 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 0.734 . . . . 74.44 111.073 179.911 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -69.42 -31.91 70.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 73.02 109.363 179.924 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -49.53 -34.72 20.59 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.456 1.098 . . . . 72.42 110.966 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.29 -37.89 84.82 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.49 0.759 . . . . 64.12 109.274 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -69.95 -23.91 63.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 72.13 109.313 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -63.49 -59.96 8.1 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.535 1.147 . . . . 72.12 110.986 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 50.6 p -57.31 -36.18 70.79 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.448 0.734 . . . . 75.11 109.968 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -52.23 -67.78 0.22 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 74.24 109.259 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.432 1.083 . . . . 72.14 109.336 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 21' ' ' GLU . 4.5 mttt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.305 -0.628 . . . . 75.23 109.305 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.424 ' N ' ' ND2' ' A' ' 20' ' ' ASN . 0.1 OUTLIER -38.89 98.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 72.3 109.312 -179.953 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 19' ' ' LYS . 15.2 mt-10 -56.64 -28.26 60.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 75.15 110.265 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 3.0 tm0? -55.1 -51.17 67.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 73.14 110.258 -179.939 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -57.25 -32.12 66.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 74.43 110.304 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -72.52 -35.53 68.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.419 1.074 . . . . 73.14 109.309 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -71.57 -27.87 63.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 74.21 109.41 179.899 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -64.01 -34.91 79.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.122 . . . . 64.43 110.348 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.32 -31.3 72.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 73.44 109.295 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -56.52 -47.75 78.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 63.22 109.283 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.6 mmmm -69.92 -35.15 74.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 75.42 109.304 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.468 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.3 t90 -66.64 -26.32 67.0 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 74.42 108.03 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -55.06 -29.5 57.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 73.02 109.314 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 7.4 t -53.08 -32.75 48.76 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.531 1.144 . . . . 60.32 110.034 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.88 -48.18 73.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 62.43 109.301 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 32.8 m95 . . . . . 0 C--N 1.325 -0.492 0 N-CA-C 107.955 -1.128 . . . . 74.42 107.955 -179.986 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.8 pp . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.322 -0.622 . . . . 71.41 109.322 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -103.98 10.0 51.47 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.594 1.184 . . . . 73.23 110.981 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -70.0 -26.6 64.15 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.409 0.711 . . . . 74.22 109.276 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 6.3 tp -67.17 -28.7 68.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.376 1.048 . . . . 72.52 109.266 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 8.1 t80 -74.46 -35.12 63.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.517 1.136 . . . . 74.15 111.0 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 7.9 mp -53.06 -30.65 37.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 72.11 109.26 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.84 -32.17 57.3 Favored Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.405 1.065 . . . . 70.14 111.078 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 63.9 t80 -76.62 -54.51 6.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.433 0.726 . . . . 73.24 111.041 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.412 ' CD1' ' C ' ' A' ' 10' ' ' LEU . 0.3 OUTLIER -64.11 -37.13 86.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 72.34 109.227 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -56.93 -53.19 46.24 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.451 1.095 . . . . 72.44 110.974 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.31 -42.95 92.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 0.745 . . . . 72.41 109.396 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.1 -42.68 86.2 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 64.43 109.328 179.94 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -63.12 -57.43 15.62 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.427 1.079 . . . . 71.21 110.996 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 21.2 t -47.9 -59.53 3.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 0.754 . . . . 70.44 109.994 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -48.86 -72.5 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 75.42 109.246 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 74.22 109.333 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 15.8 mtmt . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.267 -0.642 . . . . 73.44 109.267 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -123.71 129.44 51.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.138 . . . . 71.02 109.344 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 24.3 pt-20 -74.81 -36.86 62.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 64.21 110.244 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.31 -34.98 72.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 74.52 110.315 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 64.8 mt-10 -69.17 -33.95 74.19 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 71.35 110.203 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -75.31 -35.72 61.21 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.506 1.129 . . . . 71.21 109.291 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.46 -32.35 68.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 72.32 109.364 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 18.6 tp10 -61.05 -37.04 81.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 72.02 110.333 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -59.9 -33.85 72.41 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.472 1.108 . . . . 72.33 109.31 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 9.1 t0 -57.56 -42.93 84.02 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.44 1.087 . . . . 70.14 109.299 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.0 ttmm -74.79 -29.27 61.05 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.501 1.125 . . . . 73.12 109.232 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.603 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.9 t90 -70.64 -20.28 62.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 72.11 108.0 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.77 -31.0 47.08 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 62.43 109.293 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 37.4 t -52.49 -32.26 39.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.095 . . . . 73.42 109.978 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.569 ' HG ' ' CZ2' ' A' ' 30' ' ' TRP . 0.6 OUTLIER -52.41 -52.49 53.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 74.15 109.297 179.948 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 44.4 m95 . . . . . 0 C--N 1.325 -0.464 0 N-CA-C 107.962 -1.125 . . . . 74.14 107.962 -179.951 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 19.7 pt . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.365 -0.605 . . . . 75.32 109.365 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -70.49 -28.04 71.72 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.54 1.15 . . . . 62.32 111.009 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -83.16 -13.48 55.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 0.784 . . . . 73.13 109.361 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 7.6 tp -70.86 -44.27 66.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 74.15 109.332 179.925 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.451 ' C ' ' CD1' ' A' ' 6' ' ' PHE . 0.8 OUTLIER -83.33 -32.97 26.01 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 75.14 111.083 179.964 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 8.9 tt -68.16 -30.9 70.12 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.426 1.079 . . . . 72.31 109.316 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.67 -38.59 42.77 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.569 1.168 . . . . 73.11 111.007 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -68.17 -50.32 55.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 0.733 . . . . 73.21 110.993 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.02 -35.54 61.95 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.411 1.069 . . . . 74.31 109.259 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -54.39 -33.03 52.76 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.548 1.155 . . . . 64.43 111.026 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.52 -42.06 77.79 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 0.764 . . . . 75.15 109.29 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -70.34 -32.95 70.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 72.01 109.235 -179.933 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -51.62 -56.92 13.46 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.469 1.106 . . . . 70.22 110.976 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -53.52 -46.82 70.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.44 0.73 . . . . 73.41 109.93 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 3.1 mmmp? -52.68 -63.73 1.05 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 75.42 109.322 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.1 mptp? . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 74.21 109.333 179.983 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . 0.409 ' O ' ' N ' ' A' ' 22' ' ' GLN . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.274 -0.639 . . . . 74.14 109.274 . . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 11.3 m120 -46.5 -53.99 10.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.42 1.075 . . . . 62.54 109.286 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.1 tt0 -57.79 -27.92 63.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.547 1.154 . . . . 72.25 110.272 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . 0.409 ' N ' ' O ' ' A' ' 19' ' ' LYS . 1.6 tt0 -65.44 -34.53 78.5 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.554 1.159 . . . . 75.14 110.315 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.8 mm-40 -60.69 -31.09 70.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 70.4 110.337 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.2 tm? -75.67 -34.8 60.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 73.54 109.293 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -73.47 -29.4 62.5 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.127 . . . . 74.42 109.289 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 10.4 tt0 -56.99 -40.06 75.84 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.567 1.167 . . . . 72.14 110.273 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.85 -32.56 73.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.432 1.082 . . . . 73.44 109.273 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -58.35 -46.78 85.61 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.498 1.124 . . . . 65.54 109.275 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.1 pttt -72.75 -29.29 63.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 73.34 109.306 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.592 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.4 t90 -72.05 -20.33 61.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.587 1.179 . . . . 74.32 108.041 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.87 -31.04 48.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.562 1.164 . . . . 75.44 109.281 -179.949 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 73.1 p -52.4 -32.25 37.99 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.145 . . . . 60.24 109.98 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.563 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.6 OUTLIER -52.5 -52.48 54.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.106 . . . . 71.05 109.293 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 41.4 m95 . . . . . 0 C--N 1.325 -0.499 0 N-CA-C 107.992 -1.114 . . . . 73.25 107.992 -179.975 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.5 pp . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.318 -0.623 . . . . 74.51 109.318 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -87.89 10.25 71.12 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.53 1.144 . . . . 52.43 111.0 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -84.32 -8.02 59.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 0.745 . . . . 74.04 109.259 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.71 -50.34 71.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 75.25 109.244 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -54.53 -38.46 66.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 73.53 111.079 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.95 -30.25 58.5 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.544 1.152 . . . . 74.1 109.335 179.943 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -73.71 -40.62 45.22 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.525 1.14 . . . . 73.53 110.949 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -57.21 -52.89 63.48 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 0.766 . . . . 75.14 111.037 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 12.6 mt -73.22 -42.45 62.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 75.2 109.32 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -57.02 -26.6 55.9 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.48 1.113 . . . . 71.34 111.072 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -60.05 -46.91 87.96 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.52 0.776 . . . . 74.21 109.327 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.6 -26.49 63.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 72.04 109.294 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.87 -56.15 13.96 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.517 1.136 . . . . 71.24 111.007 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.4 t -57.77 -17.49 15.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 0.767 . . . . 41.53 110.02 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.9 mmtm -79.92 -75.44 0.26 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.425 1.078 . . . . 73.32 109.314 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.429 1.081 . . . . 74.12 109.295 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 12.2 mtpt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.337 -0.616 . . . . 75.15 109.337 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER 178.8 129.32 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 75.35 109.237 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.2 mt-10 -73.89 -35.88 64.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.086 . . . . 72.34 110.266 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . 0.485 ' CA ' ' OE1' ' A' ' 22' ' ' GLN . 0.0 OUTLIER -55.29 -41.16 71.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 71.01 110.284 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 70.8 mt-10 -58.85 -32.75 69.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 72.11 110.252 -179.925 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.96 -43.51 62.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.504 1.127 . . . . 75.35 109.315 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 2.8 tp -66.47 -29.06 69.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.472 1.107 . . . . 74.32 109.262 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 8.0 tt0 -57.51 -34.17 68.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 64.5 110.351 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.2 -30.99 71.08 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.542 1.151 . . . . 75.31 109.302 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 4.5 t70 -57.21 -53.38 58.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 74.2 109.292 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.21 -29.8 67.84 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 72.51 109.337 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.6 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 13.0 t90 -58.9 -20.35 50.72 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.005 -1.109 . . . . 73.31 108.005 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.67 -31.14 46.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 75.54 109.321 179.925 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.38 -32.22 37.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 65.14 110.056 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.565 ' HG ' ' CZ2' ' A' ' 30' ' ' TRP . 0.6 OUTLIER -52.57 -52.4 55.2 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.107 . . . . 74.15 109.262 -179.965 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 73.2 m95 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 74.11 107.984 -179.984 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.252 -0.647 . . . . 75.11 109.252 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -87.76 16.84 48.68 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.453 1.096 . . . . 64.31 111.02 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -71.76 -34.69 69.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.527 0.781 . . . . 60.13 109.352 179.931 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -51.32 -43.57 61.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 72.31 109.247 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -58.84 -43.59 90.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 63.14 111.044 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.489 ' O ' ' CD1' ' A' ' 10' ' ' LEU . 0.2 OUTLIER -59.26 -29.71 67.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.095 . . . . 74.53 109.278 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -84.86 -22.1 53.93 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.597 1.186 . . . . 72.53 110.979 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -76.44 -52.3 10.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 0.79 . . . . 75.44 110.93 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.501 ' CD1' ' N ' ' A' ' 11' ' ' GLY . 0.0 OUTLIER -66.66 -23.15 66.11 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.565 1.166 . . . . 74.3 109.346 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . 0.501 ' N ' ' CD1' ' A' ' 10' ' ' LEU . . . -56.77 -49.62 69.28 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.465 1.103 . . . . 52.43 110.98 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.43 -44.02 68.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 0.745 . . . . 73.43 109.331 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -66.43 -31.48 72.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.149 . . . . 73.21 109.324 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -64.31 -59.9 7.79 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.529 1.143 . . . . 60.12 111.011 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -48.8 -52.02 26.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 0.744 . . . . 74.11 110.006 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 2.3 tppp? -45.82 -67.42 0.28 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.417 1.073 . . . . 73.32 109.349 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 10.4 mmtp . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.545 1.153 . . . . 74.52 109.326 179.951 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.268 -0.641 . . . . 70.41 109.268 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -141.0 117.33 10.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.099 . . . . 74.51 109.297 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -70.11 -33.99 72.54 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.576 1.172 . . . . 74.04 110.307 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -58.31 -42.06 85.85 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.545 1.153 . . . . 64.33 110.316 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 11.5 mt-10 -54.49 -31.91 56.85 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.512 1.132 . . . . 73.14 110.301 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 10.8 tp -74.86 -37.43 62.2 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.558 1.161 . . . . 74.53 109.339 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.6 tp -68.57 -26.98 65.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 75.24 109.287 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -58.13 -46.51 85.49 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 71.24 110.241 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.05 -35.38 64.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 74.23 109.348 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 11.9 t0 -56.05 -37.52 69.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 73.15 109.29 -179.944 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.87 -33.47 62.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 73.34 109.275 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.589 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.8 t90 -74.65 -20.26 59.95 Favored 'General case' 0 C--N 1.326 -0.445 0 N-CA-C 108.022 -1.103 . . . . 75.42 108.022 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.55 -33.14 53.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.115 . . . . 73.24 109.281 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 45.5 t -52.39 -32.11 37.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.08 . . . . 73.41 110.023 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.568 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -52.58 -50.11 63.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.118 . . . . 72.21 109.18 -179.944 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 31.2 m95 . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.558 1.161 . . . . 75.03 107.933 -179.958 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.29 -0.633 . . . . 64.0 109.29 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.41 1.41 43.1 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.551 1.157 . . . . 71.32 110.99 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -76.12 -37.08 58.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 0.792 . . . . 70.24 109.322 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 13.1 tp -48.76 -51.96 26.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 75.42 109.327 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -58.34 -32.01 68.12 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.508 1.13 . . . . 74.13 111.037 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -64.35 -36.02 82.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 75.1 109.338 179.941 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -63.2 -51.62 53.58 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.533 1.146 . . . . 34.34 110.968 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -56.32 -50.69 70.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 0.779 . . . . 75.45 111.023 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -67.65 -30.94 70.63 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.448 1.092 . . . . 72.31 109.281 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -54.18 -45.27 73.89 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.547 1.154 . . . . 70.11 111.026 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.75 -42.59 68.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 0.728 . . . . 74.32 109.348 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.27 -23.44 67.42 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.465 1.103 . . . . 73.15 109.229 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.28 -59.24 5.07 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.533 1.145 . . . . 55.13 110.968 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 3.0 t -57.93 -41.97 83.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.459 0.741 . . . . 72.41 109.986 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.9 tmtt? -45.51 -70.49 0.1 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.155 . . . . 72.24 109.349 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 7.3 tptt . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.547 1.155 . . . . 72.31 109.275 179.988 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 8.1 mtpt . . . . . 0 N--CA 1.454 -0.257 0 N-CA-C 109.263 -0.643 . . . . 72.32 109.263 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -122.0 -167.42 1.54 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 65.22 109.31 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 16.1 tt0 -65.59 -26.82 68.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 71.35 110.285 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 42.9 tt0 -61.38 -54.5 42.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 73.42 110.363 179.948 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -56.2 -31.83 63.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 74.44 110.31 179.935 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 10.0 tp -72.58 -37.92 68.04 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.508 1.13 . . . . 74.12 109.26 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -68.14 -33.06 73.78 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.467 1.104 . . . . 73.23 109.293 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -61.89 -32.05 72.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 74.41 110.345 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -72.05 -32.22 66.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.635 1.21 . . . . 75.12 109.306 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -58.63 -38.8 78.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 74.01 109.265 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 7.4 tttp -74.81 -29.19 61.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 75.2 109.253 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.591 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.9 t90 -73.38 -20.29 60.79 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.93 -1.137 . . . . 73.45 107.93 -179.925 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.53 -33.09 53.27 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.541 1.151 . . . . 71.14 109.274 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.46 -32.17 38.38 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 75.3 109.975 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.566 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -52.48 -50.16 63.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.145 . . . . 74.03 109.33 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 66.1 m95 . . . . . 0 C--N 1.325 -0.457 0 N-CA-C 107.993 -1.114 . . . . 74.44 107.993 179.95 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.366 -0.605 . . . . 74.43 109.366 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -83.78 4.04 83.61 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.53 1.144 . . . . 62.3 111.013 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -86.71 -11.19 51.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 0.788 . . . . 64.51 109.257 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.3 mp -71.49 -46.79 58.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.164 . . . . 73.53 109.323 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.559 ' CG ' ' N ' ' A' ' 7' ' ' LEU . 0.1 OUTLIER -79.96 -43.73 21.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 72.34 111.029 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.559 ' N ' ' CG ' ' A' ' 6' ' ' PHE . 1.3 tm? -59.88 -39.7 86.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.14 . . . . 75.13 109.3 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.0 -45.94 60.99 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.448 1.092 . . . . 64.4 111.011 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -48.36 -44.26 34.38 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 0.748 . . . . 74.33 110.967 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -76.46 -34.22 58.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 65.14 109.295 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -52.49 -27.16 25.13 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.529 1.143 . . . . 72.54 111.014 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -74.0 -42.33 60.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 0.751 . . . . 55.11 109.295 179.926 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -61.57 -26.08 67.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.477 1.111 . . . . 74.14 109.246 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -65.9 -57.94 9.96 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.553 1.158 . . . . 44.43 111.013 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.78 -59.19 5.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 0.761 . . . . 71.0 109.971 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 4.2 tttt -48.78 -67.45 0.27 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 74.14 109.263 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.148 . . . . 74.2 109.257 -179.936 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 35.6 mttt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.28 -0.637 . . . . 75.15 109.28 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 5.4 m-20 -139.5 -172.97 3.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.55 1.156 . . . . 63.24 109.217 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -70.97 -26.55 63.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 65.44 110.313 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -57.23 -40.61 77.92 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.462 1.101 . . . . 75.35 110.386 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 8.3 mm-40 -61.01 -33.91 74.01 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.473 1.108 . . . . 71.34 110.318 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -74.38 -33.96 63.2 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.512 1.133 . . . . 71.42 109.312 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -72.08 -28.78 63.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 72.12 109.286 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -62.47 -32.98 73.96 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 74.21 110.279 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.08 -33.43 75.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.584 1.178 . . . . 74.33 109.295 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 16.4 t70 -59.53 -43.71 93.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.563 1.164 . . . . 73.11 109.344 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 5.4 tttm -74.81 -29.17 60.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 72.34 109.281 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.593 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.8 t90 -68.99 -20.3 64.16 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 107.974 -1.121 . . . . 71.14 107.974 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.53 -33.08 53.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.609 1.193 . . . . 65.42 109.306 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 22.5 t -52.42 -32.21 38.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 63.22 109.967 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.557 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -52.48 -50.35 62.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 72.11 109.293 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 76.0 m95 . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 74.44 108.039 179.963 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.0 pt . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.257 -0.646 . . . . 73.51 109.257 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.23 17.31 48.04 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.462 1.101 . . . . 75.53 111.001 179.936 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -71.06 -7.69 48.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.457 0.739 . . . . 63.33 109.291 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -70.87 -28.85 64.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.585 1.178 . . . . 73.33 109.269 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -74.53 -42.29 59.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 73.14 111.017 179.941 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.3 tp -56.91 -45.41 82.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 75.31 109.281 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . 0.414 ' O ' ' N ' ' A' ' 12' ' ' ALA . . . -66.65 -37.19 92.29 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.49 1.119 . . . . 64.43 111.019 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 5.0 t80 -54.51 -47.4 73.14 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.503 0.767 . . . . 73.5 110.982 -179.916 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.95 -27.07 60.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 71.53 109.291 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -78.56 -19.96 72.56 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.441 1.088 . . . . 72.41 110.959 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . 0.414 ' N ' ' O ' ' A' ' 8' ' ' GLY . . . -68.25 -42.79 79.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 0.736 . . . . 73.12 109.283 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.98 -27.42 65.37 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.5 1.125 . . . . 74.13 109.306 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -77.26 -57.18 3.73 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.475 1.109 . . . . 55.03 110.99 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.91 -32.36 44.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 0.762 . . . . 71.33 109.96 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.17 -59.69 3.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 75.21 109.307 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.439 1.087 . . . . 73.11 109.297 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.273 -0.64 . . . . 72.14 109.273 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -141.44 143.52 33.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 75.15 109.271 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -56.8 -34.35 67.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.107 . . . . 73.34 110.272 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -54.42 -42.56 70.65 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 74.53 110.306 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -57.79 -32.08 67.19 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.571 1.169 . . . . 63.55 110.272 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.9 tt -75.38 -37.28 60.66 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.473 1.108 . . . . 72.45 109.303 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -69.72 -28.63 65.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 72.41 109.274 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -59.0 -36.89 75.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 74.44 110.339 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.9 -31.08 69.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 74.41 109.315 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 10.5 t0 -57.65 -46.78 83.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.434 1.084 . . . . 72.34 109.309 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 41.8 tttt -74.71 -35.05 62.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 75.22 109.309 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.593 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.8 t90 -64.29 -20.33 66.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 71.14 107.985 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.56 -33.16 53.71 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 74.51 109.222 -179.934 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 3.8 m -52.36 -32.19 37.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 72.11 110.026 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.56 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -52.46 -50.59 62.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 74.22 109.352 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 31.2 m95 . . . . . 0 C--N 1.325 -0.457 0 N-CA-C 107.983 -1.117 . . . . 75.12 107.983 179.981 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 N-CA-C 110.989 -0.844 . . . . 72.32 110.989 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.4 pt -83.69 -38.47 14.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.499 0.764 . . . . 74.32 109.35 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -68.96 -12.37 64.92 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.519 1.137 . . . . 64.12 110.989 179.92 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -78.97 -25.35 43.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 0.791 . . . . 74.21 109.288 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -68.47 -35.19 77.2 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.521 1.138 . . . . 73.24 109.332 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -63.75 -48.65 76.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 71.14 111.019 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -60.85 -30.87 70.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 75.02 109.276 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -63.66 -31.36 80.51 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.548 1.155 . . . . 74.2 111.04 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 8.5 t80 -70.28 -52.55 22.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 0.78 . . . . 63.21 110.948 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 6.2 mt -65.25 -31.2 72.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.421 1.076 . . . . 75.42 109.271 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -74.56 -41.49 35.8 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.468 1.105 . . . . 72.3 111.0 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.98 -47.77 73.45 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.489 0.758 . . . . 73.3 109.33 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -54.42 -23.92 17.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 75.24 109.342 179.928 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -70.49 -57.02 6.96 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.53 1.144 . . . . 61.52 111.019 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 37.8 m -62.29 -16.31 53.12 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.444 0.732 . . . . 73.13 110.046 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.2 tptp -84.13 -71.39 0.51 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 74.2 109.306 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.462 1.101 . . . . 75.51 109.299 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.326 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.1 tttt . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.303 -0.629 . . . . 75.12 109.303 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -78.22 -56.53 4.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 55.3 109.261 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.8 tt0 -55.24 -27.52 46.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 73.02 110.307 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.459 ' CB ' ' C1 ' ' A' ' 18' ' ' ACA . 1.2 tm0? -69.7 -45.15 68.9 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.556 1.16 . . . . 75.13 110.272 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 43.3 mt-10 -64.22 -34.41 78.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.403 1.064 . . . . 74.13 110.256 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.94 -40.31 60.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.105 . . . . 75.21 109.307 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -69.74 -26.95 64.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 74.35 109.286 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 23.0 tt0 -58.54 -41.86 86.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.407 1.067 . . . . 63.43 110.239 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.87 -33.51 71.92 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 75.44 109.317 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -56.21 -40.22 73.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 74.25 109.331 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.9 ttmt -74.03 -29.36 61.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 75.54 109.295 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.437 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 7.6 t90 -70.1 -30.42 67.63 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.007 -1.108 . . . . 73.33 108.007 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.12 -30.93 50.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 62.12 109.259 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 23.2 m -52.79 -32.59 44.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.443 1.089 . . . . 65.5 109.964 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.79 -46.61 71.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.453 1.096 . . . . 74.12 109.27 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 37.7 m95 -51.06 -53.93 29.4 Favored 'General case' 0 C--N 1.326 -0.432 0 N-CA-C 108.021 -1.103 . . . . 73.23 108.021 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.085 . . . . 75.31 109.291 179.986 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 N-CA-C 111.039 -0.824 . . . . 52.42 111.039 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.7 pt -76.1 -12.2 14.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.509 0.77 . . . . 72.13 109.272 -179.925 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.79 -12.39 28.2 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.505 1.128 . . . . 74.34 111.044 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.19 -17.4 40.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 0.759 . . . . 74.22 109.338 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 10.2 mt -71.57 -36.95 71.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 75.41 109.276 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.593 ' C ' ' CD1' ' A' ' 6' ' ' PHE . 0.0 OUTLIER -82.24 -33.49 29.23 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.501 1.125 . . . . 73.21 110.988 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.492 ' O ' ' CD1' ' A' ' 10' ' ' LEU . 0.3 OUTLIER -57.74 -29.81 65.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 74.53 109.345 -179.941 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -85.61 -22.49 50.26 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.508 1.13 . . . . 74.44 111.049 179.913 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -76.7 -54.78 6.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 0.744 . . . . 73.15 111.015 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.497 ' CD1' ' N ' ' A' ' 11' ' ' GLY . 0.0 OUTLIER -61.58 -23.11 65.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 71.0 109.318 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . 0.497 ' N ' ' CD1' ' A' ' 10' ' ' LEU . . . -68.22 -33.95 79.42 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.539 1.149 . . . . 74.03 111.034 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.16 -42.87 73.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 0.746 . . . . 62.25 109.236 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.3 -23.37 67.27 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.46 1.1 . . . . 74.22 109.283 -179.919 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -80.37 -56.3 3.23 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.482 1.114 . . . . 63.3 110.953 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 6.4 p -63.99 -14.77 56.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.454 0.738 . . . . 72.12 109.917 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.38 -57.02 7.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 73.32 109.345 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 4.4 tptt . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 75.03 109.305 179.994 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.325 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.3 mptt . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.32 -0.622 . . . . 65.45 109.32 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 4.4 m120 -49.52 111.97 0.58 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 55.41 109.316 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -56.58 -27.97 59.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.438 1.086 . . . . 72.42 110.223 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.5 tt0 -51.71 -46.1 63.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 74.42 110.267 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 7.1 mt-10 -53.67 -32.26 50.92 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.113 . . . . 73.54 110.388 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.16 -38.23 72.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 71.42 109.225 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.68 -28.92 68.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.437 1.086 . . . . 71.03 109.246 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -58.4 -35.87 72.69 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.534 1.146 . . . . 72.24 110.285 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.12 -31.32 70.83 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.553 1.158 . . . . 72.12 109.26 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . 0.422 ' O ' ' CB ' ' A' ' 31' ' ' ALA . 5.9 t70 -58.04 -49.47 76.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.585 1.178 . . . . 71.34 109.329 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.46 -38.06 89.7 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 1.112 . . . . 74.45 109.288 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.59 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 10.8 t90 -63.78 -22.5 66.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 75.54 107.974 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.422 ' CB ' ' O ' ' A' ' 28' ' ' ASP . . . -59.83 -29.07 68.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 64.11 109.304 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 54.8 m -53.17 -33.24 51.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.435 1.084 . . . . 74.34 110.008 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -53.11 -42.94 66.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.103 . . . . 71.32 109.275 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.461 ' O ' ' CB ' ' A' ' 35' ' ' ASN . 34.4 m95 -59.24 -38.23 79.49 Favored 'General case' 0 C--N 1.326 -0.44 0 N-CA-C 107.979 -1.119 . . . . 75.14 107.979 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.461 ' CB ' ' O ' ' A' ' 34' ' ' TRP . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 64.53 109.271 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.015 0 N-CA-C 110.979 -0.848 . . . . 73.32 110.979 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.3 tt -112.11 -38.44 3.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.553 0.796 . . . . 74.34 109.293 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -79.59 -8.47 87.71 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.519 1.137 . . . . 70.44 110.974 -179.929 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -76.51 -19.45 57.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.435 0.726 . . . . 73.53 109.205 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.0 mp -54.35 -29.22 47.52 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.498 1.124 . . . . 74.13 109.223 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.2 m-85 -86.45 -47.56 9.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 71.32 111.035 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.403 ' O ' ' N ' ' A' ' 11' ' ' GLY . 2.8 mp -52.74 -37.08 58.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.099 . . . . 75.03 109.299 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.89 -53.49 22.94 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.479 1.112 . . . . 75.01 110.991 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 13.9 m-30 -51.65 -51.34 56.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.437 0.728 . . . . 74.34 111.02 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.6 mt -76.09 -24.02 55.0 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 72.33 109.279 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . 0.403 ' N ' ' O ' ' A' ' 7' ' ' LEU . . . -60.56 -31.76 75.88 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.5 1.125 . . . . 63.23 111.048 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.14 -46.96 75.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 0.762 . . . . 75.44 109.305 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -69.57 -25.87 64.2 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.543 1.152 . . . . 72.54 109.26 -179.904 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -60.68 -60.25 8.8 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.558 1.161 . . . . 55.0 111.028 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 68.0 m -54.11 -42.33 69.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 0.779 . . . . 63.54 110.008 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -52.04 -69.23 0.12 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.436 1.085 . . . . 61.53 109.33 179.939 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 3.6 mmtp . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.454 1.096 . . . . 73.44 109.244 -179.99 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.327 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 19.6 mmmt . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.346 -0.613 . . . . 72.21 109.346 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -159.46 169.38 24.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 60.34 109.289 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -69.39 -46.03 67.86 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.557 1.161 . . . . 74.21 110.326 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 11.5 tt0 -58.11 -44.55 87.74 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.429 1.081 . . . . 74.44 110.269 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -55.24 -33.66 63.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 73.34 110.311 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.3 tt -72.21 -39.65 68.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 75.22 109.284 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.41 -28.43 69.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 75.14 109.294 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -58.05 -43.14 86.71 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.536 1.147 . . . . 62.23 110.266 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -64.3 -36.11 83.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 74.55 109.303 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 6.4 t0 -56.57 -39.73 73.99 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.584 1.177 . . . . 74.11 109.199 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 20.0 mtpt -74.72 -37.13 62.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 74.23 109.273 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.494 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 31.5 t90 -58.45 -19.79 39.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 74.04 108.067 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.84 -29.33 54.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 53.33 109.271 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -53.21 -32.93 50.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.435 1.084 . . . . 65.42 110.018 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.6 -47.47 70.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.156 . . . . 74.15 109.363 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 49.2 m95 -51.93 -53.48 40.64 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.57 1.169 . . . . 65.14 108.009 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 71.51 109.333 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 N-CA-C 110.937 -0.865 . . . . 63.04 110.937 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -87.44 -30.34 5.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.454 0.738 . . . . 71.13 109.243 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -82.56 -25.55 50.12 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.508 1.13 . . . . 72.11 110.936 -179.937 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -70.13 -50.13 43.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 0.757 . . . . 74.12 109.28 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -66.41 -38.95 88.6 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.5 1.125 . . . . 75.3 109.295 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -46.0 -43.36 14.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.433 1.083 . . . . 73.33 110.982 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -57.43 -42.67 82.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 70.34 109.302 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -55.65 -54.95 31.32 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.447 1.092 . . . . 70.23 111.013 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 25.7 m-85 -63.38 -27.47 69.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 0.802 . . . . 74.12 110.987 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -64.94 -35.52 81.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 73.51 109.322 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -49.28 -31.64 12.9 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.491 1.12 . . . . 64.11 110.965 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -74.73 -43.24 56.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 0.766 . . . . 74.2 109.259 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -60.36 -27.53 67.46 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 73.43 109.349 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -73.81 -57.95 4.68 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.488 1.118 . . . . 65.35 110.986 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 68.6 m -53.51 -20.96 5.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.49 0.759 . . . . 74.12 110.044 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -78.32 -61.48 1.99 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 73.45 109.306 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 75.12 109.34 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.319 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 7.0 mtmt . . . . . 0 N--CA 1.452 -0.36 0 N-CA-C 109.308 -0.627 . . . . 73.54 109.308 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 3.9 m-20 175.39 145.51 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 73.25 109.355 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -57.85 -40.44 80.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.438 1.087 . . . . 75.4 110.296 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -59.93 -45.61 92.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 72.34 110.281 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -59.25 -31.49 69.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 74.21 110.295 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.8 tt -75.27 -37.84 60.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.57 1.169 . . . . 72.05 109.275 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.48 -29.07 69.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 74.04 109.321 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -55.17 -52.81 62.14 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.486 1.116 . . . . 75.23 110.288 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -56.08 -31.0 62.82 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.135 . . . . 74.2 109.365 179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -58.92 -46.0 89.01 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.417 1.073 . . . . 74.43 109.254 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 7.8 mmtp -74.73 -33.27 62.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.433 1.083 . . . . 74.14 109.34 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.523 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 8.4 t90 -61.61 -25.61 67.46 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 107.977 -1.12 . . . . 73.31 107.977 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -59.25 -28.55 66.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 72.53 109.233 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 48.6 m -53.23 -33.1 51.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 70.11 110.023 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.15 -39.3 66.4 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.519 1.137 . . . . 73.44 109.295 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 57.7 m95 -63.81 -41.79 97.82 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.995 -1.113 . . . . 71.41 107.995 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 28.0 m-80 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 74.43 109.345 -179.997 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.987 0 N-CA-C 111.036 -0.826 . . . . 75.33 111.036 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.4 pt -111.17 32.81 1.02 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.548 0.793 . . . . 71.03 109.333 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -71.51 -16.95 75.99 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.505 1.128 . . . . 42.44 110.974 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -53.2 -41.19 65.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 0.739 . . . . 74.2 109.297 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.9 mt -63.23 -40.63 98.0 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.116 . . . . 73.11 109.324 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.4 t80 -45.94 -32.63 2.82 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.082 . . . . 73.02 110.994 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.98 -42.36 89.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.586 1.179 . . . . 74.22 109.31 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -55.74 -28.83 53.24 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.523 1.139 . . . . 71.21 110.967 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -59.67 -55.86 29.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 0.765 . . . . 73.02 110.988 -179.923 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.96 -38.44 86.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.557 1.161 . . . . 72.34 109.273 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -54.96 -49.82 61.02 Favored Glycine 0 CA--C 1.531 1.089 0 O-C-N 124.459 1.099 . . . . 63.44 110.925 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -66.68 -38.73 87.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.571 0.807 . . . . 74.11 109.307 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.97 -29.01 69.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.569 1.168 . . . . 72.14 109.316 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.97 -56.9 10.64 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.482 1.114 . . . . 70.34 110.987 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.8 t -48.36 -42.16 30.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 0.742 . . . . 72.14 109.976 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 22.8 mtpt -69.05 -74.55 0.13 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 75.3 109.282 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 65.41 109.396 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.335 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 8.2 mtmt . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 109.242 -0.651 . . . . 73.4 109.242 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -135.97 126.77 27.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 74.51 109.3 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -64.06 -31.82 73.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 72.32 110.321 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 7.2 mt-30 -64.56 -54.72 27.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 74.42 110.318 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -54.91 -33.15 61.8 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 74.21 110.33 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.61 -37.49 62.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 50.5 109.278 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -72.08 -26.62 62.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.162 . . . . 74.25 109.276 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 18.6 tt0 -58.99 -40.04 83.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 72.44 110.257 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.35 -33.14 74.13 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.526 1.141 . . . . 75.51 109.325 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 35.8 t0 -56.42 -45.93 80.48 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 1.152 . . . . 74.42 109.335 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.5 mtpm? -74.78 -32.46 62.03 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.469 1.106 . . . . 75.22 109.244 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.528 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 10.3 t90 -63.91 -25.73 68.28 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.132 . . . . 75.2 107.968 -179.911 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -56.78 -30.25 63.47 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.556 1.16 . . . . 60.53 109.254 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 5.5 t -53.08 -32.48 47.3 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.508 1.13 . . . . 72.1 109.983 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.27 -44.92 68.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.586 1.179 . . . . 72.13 109.292 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.6 m95 -49.38 -40.03 34.49 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.006 -1.109 . . . . 74.12 108.006 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 2.7 m-20 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 73.22 109.356 179.986 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.977 0 N-CA-C 111.035 -0.826 . . . . 75.11 111.035 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.2 tt -83.02 77.14 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.523 0.778 . . . . 64.42 109.279 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -95.0 14.87 64.58 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.495 1.122 . . . . 62.45 110.981 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -75.37 -22.1 57.79 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.532 0.783 . . . . 75.13 109.283 -179.927 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -61.63 -44.56 96.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.564 1.165 . . . . 74.23 109.268 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.46 ' CD2' ' C ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -68.22 -33.27 74.1 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.451 1.094 . . . . 62.13 111.02 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 16.9 tp -69.64 -33.35 72.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 74.43 109.29 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.26 -34.18 55.33 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.458 1.099 . . . . 74.54 110.987 179.944 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.7 m-30 -65.64 -46.61 78.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 0.776 . . . . 70.12 110.966 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -68.28 -41.61 80.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 74.53 109.248 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -59.0 -24.7 58.64 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.435 1.084 . . . . 73.41 110.958 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -54.9 -44.24 73.97 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 0.778 . . . . 72.53 109.298 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -59.32 -25.36 64.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 61.1 109.27 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.91 -58.49 5.23 Favored Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.46 1.1 . . . . 63.43 110.983 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.5 t -54.04 -25.9 23.8 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.522 0.778 . . . . 70.25 110.023 179.949 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 18.1 ttpt -64.78 -58.71 5.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.567 1.167 . . . . 71.5 109.36 179.94 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 13.8 mmtp . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 74.34 109.302 -179.99 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.32 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.24 -0.652 . . . . 74.24 109.24 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -128.52 154.49 46.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 71.43 109.292 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -57.19 -49.48 75.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 75.1 110.246 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -51.99 -48.99 64.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 74.5 110.245 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 15.2 mt-10 -57.36 -32.63 66.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.149 . . . . 75.34 110.307 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -74.06 -41.43 61.76 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 74.0 109.24 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -65.75 -29.86 70.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.575 1.172 . . . . 75.15 109.303 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 24.8 tt0 -57.77 -43.56 85.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.162 . . . . 73.23 110.36 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -61.03 -33.16 72.84 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.107 . . . . 75.52 109.288 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -57.03 -56.89 15.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 74.22 109.285 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.25 -34.47 77.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.435 1.084 . . . . 74.32 109.265 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.417 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 6.0 t90 -58.81 -31.68 68.66 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.52 1.138 . . . . 53.31 107.973 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.78 -28.41 48.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.559 1.162 . . . . 62.53 109.308 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.447 ' O ' ' N ' ' A' ' 35' ' ' ASN . 23.7 p -57.12 -32.39 66.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.619 1.199 . . . . 74.34 110.017 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -53.41 -20.98 5.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 75.14 109.266 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 45.5 m95 -95.41 28.99 2.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 75.51 107.972 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.447 ' N ' ' O ' ' A' ' 32' ' ' SER . 7.7 m120 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.154 . . . . 74.35 109.327 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 N-CA-C 110.977 -0.849 . . . . 72.01 110.977 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 10.9 tt -128.27 81.6 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.468 0.746 . . . . 75.24 109.324 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -81.63 -5.86 89.56 Favored Glycine 0 CA--C 1.532 1.119 0 O-C-N 124.563 1.164 . . . . 75.5 110.979 -179.94 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.46 -24.38 67.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.591 0.818 . . . . 61.02 109.314 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.11 -30.68 71.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 73.54 109.287 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.9 t80 -85.98 -31.52 22.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.555 1.159 . . . . 73.14 111.007 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -58.91 -45.01 91.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.112 . . . . 72.14 109.326 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -52.45 -42.82 57.78 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.521 1.138 . . . . 74.44 110.981 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.5 t80 -62.82 -54.87 32.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 0.794 . . . . 73.43 110.996 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 31.7 mt -57.55 -23.68 51.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 74.21 109.326 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -53.62 -45.84 67.33 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.493 1.12 . . . . 42.5 110.968 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -70.25 -48.94 54.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 0.764 . . . . 63.2 109.288 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.41 ' O ' ' N ' ' A' ' 17' ' ' LYS . . . -56.94 -27.18 60.77 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.118 . . . . 73.44 109.239 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -49.34 -60.04 6.58 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.547 1.154 . . . . 61.4 111.002 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.3 t -78.66 -58.38 3.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 0.765 . . . . 74.24 110.042 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 22.1 mttt -46.4 -61.36 1.83 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.146 . . . . 75.12 109.269 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.41 ' N ' ' O ' ' A' ' 13' ' ' ALA . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.552 1.157 . . . . 74.14 109.29 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.318 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 12.7 mtpt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.324 -0.621 . . . . 75.31 109.324 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER 172.32 164.5 0.11 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 74.3 109.316 179.895 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -68.71 -44.31 74.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 74.53 110.294 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -57.2 -38.39 73.61 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.516 1.135 . . . . 65.23 110.325 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -59.21 -32.21 69.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.135 . . . . 61.41 110.305 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -73.27 -42.58 62.3 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 72.54 109.284 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -63.91 -29.67 70.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.155 . . . . 61.11 109.358 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -58.89 -39.76 82.39 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.458 1.099 . . . . 73.13 110.376 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -64.74 -32.39 74.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 64.01 109.3 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -55.99 -46.02 78.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 75.34 109.298 179.944 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.3 ttmt -74.22 -30.97 62.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 75.24 109.226 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.417 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 7.5 t90 -58.56 -30.51 67.2 Favored 'General case' 0 C--N 1.324 -0.519 0 N-CA-C 107.98 -1.118 . . . . 75.21 107.98 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.8 -28.4 48.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 74.11 109.29 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.446 ' O ' ' N ' ' A' ' 35' ' ' ASN . 49.4 m -57.03 -32.42 66.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 75.22 110.008 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.21 -21.13 4.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 74.41 109.283 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 45.3 m95 -95.33 29.03 2.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 74.33 107.99 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.446 ' N ' ' O ' ' A' ' 32' ' ' SER . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.103 . . . . 74.02 109.275 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 110.929 -0.868 . . . . 70.42 110.929 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 14.7 pt -89.52 144.22 9.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.457 0.739 . . . . 60.42 109.269 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -83.82 -7.91 85.1 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.526 1.141 . . . . 72.33 110.989 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.25 -49.5 75.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 0.763 . . . . 75.24 109.346 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.406 ' O ' ' N ' ' A' ' 8' ' ' GLY . 0.0 OUTLIER -51.79 -53.45 39.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.552 1.157 . . . . 74.4 109.27 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 53.2 t80 -46.72 -41.14 14.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 74.41 111.038 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 tp -61.6 -35.62 78.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 73.14 109.354 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . 0.406 ' N ' ' O ' ' A' ' 5' ' ' LEU . . . -72.95 -60.25 3.97 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.47 1.106 . . . . 71.33 111.053 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -48.89 -50.11 36.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 0.769 . . . . 75.31 110.937 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -70.92 -30.99 67.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 74.42 109.316 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -60.55 -31.29 74.25 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.554 1.159 . . . . 64.03 110.967 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.43 -47.86 83.82 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.601 0.824 . . . . 64.51 109.329 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -61.97 -25.15 67.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 73.1 109.325 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.72 -57.09 10.45 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.553 1.158 . . . . 74.54 111.009 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -49.7 -23.04 1.56 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.604 0.826 . . . . 72.14 109.966 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.3 mmpp? -83.64 -68.92 0.67 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 64.12 109.267 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.7 tptt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 74.42 109.307 -179.999 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.334 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 4.4 mttt . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.321 -0.622 . . . . 73.51 109.321 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 5.0 m120 -146.0 -66.69 0.29 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 74.54 109.278 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -66.66 -28.81 68.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.569 1.168 . . . . 74.52 110.305 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -65.52 -49.13 70.08 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.557 1.16 . . . . 73.32 110.289 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 88.0 mt-10 -55.31 -33.54 63.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 72.34 110.3 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 3.1 tm? -73.76 -37.97 64.87 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.519 1.137 . . . . 71.25 109.335 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.48 -33.67 76.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 75.23 109.333 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -54.68 -46.34 74.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.526 1.141 . . . . 73.14 110.331 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.89 -32.76 74.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.137 . . . . 62.21 109.288 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -57.99 -41.93 84.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 72.25 109.315 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.12 -37.56 66.62 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.554 1.159 . . . . 75.32 109.257 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.529 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 7.0 t90 -64.96 -27.23 68.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 1.158 . . . . 72.15 108.02 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.5 -29.88 51.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 73.25 109.27 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.65 -33.69 48.16 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.551 1.157 . . . . 71.23 109.932 -179.935 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.429 HD11 ' CE2' ' A' ' 30' ' ' TRP . 0.3 OUTLIER -53.88 -49.65 68.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.152 . . . . 75.03 109.323 -179.989 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 58.1 m95 -49.32 -59.79 3.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 74.53 108.01 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.424 1.078 . . . . 73.12 109.273 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 111.008 -0.837 . . . . 72.32 111.008 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.418 HG13 ' N ' ' A' ' 3' ' ' GLY . 0.1 OUTLIER -123.68 -56.72 2.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.542 0.79 . . . . 74.35 109.31 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.418 ' N ' HG13 ' A' ' 2' ' ' ILE . . . -82.8 0.39 89.59 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.47 1.106 . . . . 75.32 111.028 179.944 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -85.92 -32.58 21.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 0.759 . . . . 75.25 109.24 -179.899 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -65.1 -33.11 75.25 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 74.35 109.324 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.448 ' HA ' ' CE1' ' A' ' 9' ' ' PHE . 4.0 t80 -55.21 -38.76 68.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 75.5 111.022 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -70.22 -31.71 69.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 73.44 109.29 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -55.35 -25.43 40.94 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.501 1.125 . . . . 73.33 111.049 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.448 ' CE1' ' HA ' ' A' ' 6' ' ' PHE . 12.2 m-30 -71.17 -41.48 70.32 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 0.756 . . . . 75.03 111.013 179.917 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.9 mt -76.74 -28.98 55.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 71.23 109.322 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -61.64 -21.8 60.99 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.519 1.137 . . . . 72.33 110.994 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -75.36 -36.94 60.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.39 0.7 . . . . 74.51 109.264 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.05 -26.33 62.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.097 . . . . 75.32 109.296 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -64.11 -60.62 6.97 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.541 1.151 . . . . 64.02 110.969 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.2 t -53.82 -42.05 68.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 0.759 . . . . 72.22 109.923 -179.928 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.6 mttm -47.08 -70.5 0.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 71.43 109.347 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.549 1.156 . . . . 74.11 109.368 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.302 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . 0.421 ' CG ' ' N ' ' A' ' 20' ' ' ASN . 4.9 tttt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.34 -0.615 . . . . 73.22 109.34 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.421 ' N ' ' CG ' ' A' ' 19' ' ' LYS . 7.1 m-20 -131.8 103.52 6.39 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 63.24 109.325 179.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -60.54 -39.33 87.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 75.31 110.363 179.936 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -59.53 -45.59 91.34 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 72.21 110.272 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -64.73 -33.39 75.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 75.2 110.294 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.67 -37.73 73.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 74.45 109.308 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.8 tp -64.76 -29.64 70.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 75.11 109.28 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -54.58 -44.52 73.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 71.34 110.266 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.01 -33.06 75.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 74.44 109.282 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -56.72 -51.55 68.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 74.32 109.367 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.3 -32.96 67.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 65.34 109.327 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 12.2 t90 -58.77 -28.28 65.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 75.15 108.033 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.93 -28.76 53.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 72.22 109.25 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.6 p -53.64 -32.89 53.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 73.32 110.019 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -59.82 -47.73 84.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 74.04 109.246 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 13.4 m95 -48.84 -53.62 18.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 73.22 108.004 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 27.5 m120 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.416 1.072 . . . . 74.24 109.29 179.988 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.051 0 N-CA-C 111.016 -0.834 . . . . 70.34 111.016 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 3.0 pt -108.95 -6.81 11.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.535 0.785 . . . . 71.3 109.254 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -103.46 -42.46 2.01 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.62 1.2 . . . . 64.4 110.97 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -54.56 -20.83 8.68 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.555 0.797 . . . . 73.23 109.262 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 55.2 tp -58.92 -44.78 91.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 74.53 109.328 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.5 t80 -66.42 -38.85 88.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 74.31 110.961 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.1 tt -53.33 -43.71 67.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.452 1.095 . . . . 75.22 109.348 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.72 -36.94 92.95 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.433 1.083 . . . . 73.42 110.993 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -58.96 -45.24 91.0 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 0.761 . . . . 73.43 110.995 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 30.4 mt -74.04 -43.69 57.0 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.416 1.072 . . . . 74.45 109.338 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -49.13 -25.92 5.87 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.472 1.107 . . . . 74.02 110.998 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -76.27 -49.24 17.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 0.803 . . . . 64.22 109.277 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -57.94 -35.29 70.89 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.513 1.133 . . . . 74.52 109.238 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.46 -58.31 6.62 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.54 1.15 . . . . 74.12 110.985 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 51.5 p -50.31 -30.01 11.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.446 0.733 . . . . 71.53 109.997 -179.936 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 22.5 tttt -64.7 -66.0 0.6 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 74.32 109.28 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.3 mppp? . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 75.32 109.316 -179.943 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.323 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.278 -0.638 . . . . 72.13 109.278 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.6 m120 -81.8 116.46 21.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 74.04 109.357 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -71.12 -36.97 72.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 74.1 110.286 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 17.3 mt-30 -52.81 -43.09 65.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 74.2 110.309 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -55.73 -33.59 64.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.444 1.09 . . . . 74.44 110.295 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -72.08 -41.22 67.6 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.481 1.113 . . . . 73.52 109.302 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.62 -29.52 68.86 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.508 1.13 . . . . 73.32 109.392 179.936 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -54.64 -43.63 72.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 73.43 110.326 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.27 -35.73 79.89 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 70.24 109.333 179.94 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 2.9 t0 -57.71 -56.04 27.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.591 1.182 . . . . 72.41 109.295 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.61 -31.32 72.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.562 1.164 . . . . 73.1 109.294 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.496 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 18.2 t90 -58.61 -24.56 61.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 74.41 108.009 -179.927 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -55.48 -30.31 60.36 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.496 1.123 . . . . 70.1 109.304 179.931 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 3.1 t -52.72 -32.7 44.31 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.548 1.155 . . . . 55.33 109.996 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -53.47 -35.98 61.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 72.23 109.276 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 24.9 m95 -52.73 -53.16 51.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 74.02 108.002 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.52 1.137 . . . . 73.15 109.335 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.938 0 N-CA-C 111.08 -0.808 . . . . 64.03 111.08 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -105.43 -24.42 4.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.48 0.753 . . . . 75.24 109.248 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -73.55 -33.7 58.0 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.504 1.127 . . . . 63.32 110.981 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -78.51 -17.18 56.61 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.469 0.746 . . . . 62.31 109.325 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.401 ' O ' ' N ' ' A' ' 8' ' ' GLY . 27.9 tp -66.47 -30.14 70.41 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 73.25 109.297 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 35.8 t80 -44.94 -38.27 4.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 73.23 111.016 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -58.2 -42.08 85.36 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.471 1.107 . . . . 65.43 109.285 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . 0.401 ' N ' ' O ' ' A' ' 5' ' ' LEU . . . -70.22 -24.3 76.72 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.535 1.147 . . . . 65.22 110.96 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -64.03 -52.6 58.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 0.786 . . . . 73.55 110.961 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 10.7 mt -77.79 -26.7 49.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 75.3 109.306 -179.941 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -78.2 -23.85 64.98 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.456 1.097 . . . . 74.44 110.984 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.06 -40.13 95.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 0.788 . . . . 74.31 109.267 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -56.46 -25.44 50.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.149 . . . . 75.12 109.27 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -65.89 -57.22 11.32 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.497 1.123 . . . . 72.43 111.032 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -55.59 -32.42 63.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.536 0.786 . . . . 75.43 109.973 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 35.5 mttp -69.24 -57.57 5.17 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.363 1.039 . . . . 73.12 109.298 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.448 ' N ' ' CD ' ' A' ' 17' ' ' LYS . 0.9 OUTLIER . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.535 1.147 . . . . 74.45 109.288 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.309 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 6.1 mtmt . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.248 -0.649 . . . . 73.4 109.248 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 29.6 m-80 -150.79 103.26 3.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 74.43 109.306 -179.931 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -61.89 -30.12 70.66 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 71.33 110.284 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.408 ' OE1' ' N ' ' A' ' 22' ' ' GLN . 0.2 OUTLIER -54.15 -37.81 64.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 71.22 110.232 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 78.2 mt-10 -59.06 -34.19 71.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 73.32 110.285 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -74.4 -35.94 63.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.571 1.17 . . . . 73.01 109.378 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 2.9 tp -66.48 -33.42 75.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.565 1.165 . . . . 75.35 109.245 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -54.51 -39.77 67.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 72.33 110.364 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.81 -31.98 72.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.59 1.181 . . . . 75.54 109.296 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . 0.428 ' CG ' ' N ' ' A' ' 29' ' ' LYS . 0.0 OUTLIER -57.33 -51.31 69.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.557 1.161 . . . . 62.14 109.294 179.982 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.428 ' N ' ' CG ' ' A' ' 28' ' ' ASP . 11.2 mtmt -64.98 -37.44 87.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.433 1.083 . . . . 70.44 109.288 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.532 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 10.9 t90 -59.86 -24.83 64.54 Favored 'General case' 0 C--N 1.324 -0.51 0 N-CA-C 107.995 -1.113 . . . . 74.42 107.995 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.17 -29.78 65.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 54.15 109.281 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 6.2 t -52.72 -32.65 44.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 73.01 109.975 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.21 -37.76 62.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 63.51 109.322 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 29.0 m95 -50.63 -51.93 44.27 Favored 'General case' 0 C--N 1.326 -0.437 0 N-CA-C 108.01 -1.107 . . . . 74.11 108.01 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 37.1 t30 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 64.34 109.25 179.978 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.985 0 N-CA-C 110.979 -0.849 . . . . 72.04 110.979 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -92.96 -1.41 10.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.451 0.736 . . . . 74.12 109.335 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -74.61 -6.18 76.08 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.511 1.132 . . . . 42.14 110.987 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -86.55 -32.87 20.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 0.754 . . . . 74.35 109.332 179.918 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 58.3 mt -59.0 -39.2 81.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 73.13 109.246 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.41 ' CE1' HD13 ' A' ' 10' ' ' LEU . 1.6 t80 -62.09 -39.39 92.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 72.4 111.027 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 20.5 tp -67.7 -36.49 80.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 73.41 109.236 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.55 -27.71 72.86 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.458 1.099 . . . . 72.45 111.039 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -62.05 -51.96 65.88 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.448 0.734 . . . . 75.13 111.018 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.41 HD13 ' CE1' ' A' ' 6' ' ' PHE . 5.1 mt -70.33 -47.55 60.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 73.41 109.299 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -48.19 -35.11 13.66 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.449 1.093 . . . . 73.42 110.964 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -70.13 -43.47 70.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.529 0.782 . . . . 70.32 109.284 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -59.48 -24.34 63.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 64.04 109.317 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -62.22 -56.64 20.91 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.477 1.111 . . . . 74.23 111.019 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.2 m -48.47 -47.68 38.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.561 0.8 . . . . 72.14 110.012 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.1 tptt -48.12 -62.74 1.32 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.459 1.099 . . . . 73.23 109.278 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 8.7 mmtt . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 72.32 109.259 -179.968 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.325 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 19.3 mmtt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.295 -0.631 . . . . 75.21 109.295 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.5 t-20 -159.84 -57.72 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.565 1.166 . . . . 73.24 109.28 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.5 pm0 -74.54 -29.64 61.45 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.483 1.114 . . . . 73.23 110.259 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.3 tt0 -68.03 -37.62 81.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 75.4 110.308 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -58.09 -31.69 67.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 74.14 110.246 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -73.08 -36.25 66.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 74.32 109.252 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.78 -36.68 80.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 74.52 109.257 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.63 -42.54 71.36 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 64.32 110.286 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -68.96 -31.25 69.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.115 . . . . 74.31 109.217 -179.95 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 15.8 t70 -58.99 -42.2 89.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.423 1.077 . . . . 74.21 109.275 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.34 -33.18 63.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.434 1.084 . . . . 64.52 109.315 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.52 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 19.2 t90 -61.25 -20.81 63.26 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.934 -1.136 . . . . 72.11 107.934 -179.919 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -59.74 -29.32 68.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 70.32 109.258 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 25.1 t -53.82 -32.75 53.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 74.34 109.96 -179.943 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.89 -39.55 68.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 71.44 109.297 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 38.0 m95 -66.68 -48.98 67.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.149 . . . . 75.04 108.022 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 4.6 m-20 . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.436 1.085 . . . . 74.32 109.275 -179.993 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 N-CA-C 111.007 -0.837 . . . . 71.22 111.007 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 3.0 pt -103.57 -37.49 4.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.564 0.802 . . . . 73.24 109.33 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -54.7 -44.61 80.0 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.395 1.06 . . . . 71.43 110.973 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -75.83 -47.53 25.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 0.784 . . . . 70.43 109.244 -179.925 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -54.78 -29.22 53.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 65.33 109.29 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 42.7 t80 -48.84 -38.76 23.26 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 74.41 111.016 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.3 mt -70.22 -44.21 69.07 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.502 1.126 . . . . 75.32 109.346 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.64 -26.25 71.92 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.443 1.09 . . . . 73.41 111.008 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 12.5 t80 -76.67 -45.42 29.8 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 0.734 . . . . 74.44 111.073 179.911 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -69.42 -31.91 70.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 73.02 109.363 179.924 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -49.53 -34.72 20.59 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.456 1.098 . . . . 72.42 110.966 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.29 -37.89 84.82 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.49 0.759 . . . . 64.12 109.274 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -69.95 -23.91 63.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 72.13 109.313 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -63.49 -59.96 8.1 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.535 1.147 . . . . 72.12 110.986 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 50.6 p -57.31 -36.18 70.79 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.448 0.734 . . . . 75.11 109.968 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -52.23 -67.78 0.22 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 74.24 109.259 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.432 1.083 . . . . 72.14 109.336 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.34 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 21' ' ' GLU . 4.5 mttt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.305 -0.628 . . . . 75.23 109.305 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.424 ' N ' ' ND2' ' A' ' 20' ' ' ASN . 0.1 OUTLIER -38.89 98.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 72.3 109.312 -179.953 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 19' ' ' LYS . 15.2 mt-10 -56.64 -28.26 60.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 75.15 110.265 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 3.0 tm0? -55.1 -51.17 67.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 73.14 110.258 -179.939 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -57.25 -32.12 66.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 74.43 110.304 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -72.52 -35.53 68.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.419 1.074 . . . . 73.14 109.309 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -71.57 -27.87 63.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 74.21 109.41 179.899 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -64.01 -34.91 79.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.122 . . . . 64.43 110.348 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.32 -31.3 72.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 73.44 109.295 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -56.52 -47.75 78.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 63.22 109.283 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.6 mmmm -69.92 -35.15 74.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 75.42 109.304 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.468 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.3 t90 -66.64 -26.32 67.0 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 74.42 108.03 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -55.06 -29.5 57.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 73.02 109.314 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 7.4 t -53.08 -32.75 48.76 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.531 1.144 . . . . 60.32 110.034 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.88 -48.18 73.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 62.43 109.301 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 32.8 m95 -53.53 -65.65 0.53 Allowed 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 107.955 -1.128 . . . . 74.42 107.955 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 73.45 109.299 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.089 0 N-CA-C 111.011 -0.836 . . . . 75.12 111.011 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.8 pp -106.08 122.22 59.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.58 0.812 . . . . 71.41 109.322 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -103.98 10.0 51.47 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.594 1.184 . . . . 73.23 110.981 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -70.0 -26.6 64.15 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.409 0.711 . . . . 74.22 109.276 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 6.3 tp -67.17 -28.7 68.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.376 1.048 . . . . 72.52 109.266 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 8.1 t80 -74.46 -35.12 63.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.517 1.136 . . . . 74.15 111.0 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 7.9 mp -53.06 -30.65 37.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 72.11 109.26 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.84 -32.17 57.3 Favored Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.405 1.065 . . . . 70.14 111.078 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 63.9 t80 -76.62 -54.51 6.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.433 0.726 . . . . 73.24 111.041 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.412 ' CD1' ' C ' ' A' ' 10' ' ' LEU . 0.3 OUTLIER -64.11 -37.13 86.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 72.34 109.227 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -56.93 -53.19 46.24 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.451 1.095 . . . . 72.44 110.974 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.31 -42.95 92.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 0.745 . . . . 72.41 109.396 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.1 -42.68 86.2 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 64.43 109.328 179.94 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -63.12 -57.43 15.62 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.427 1.079 . . . . 71.21 110.996 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 21.2 t -47.9 -59.53 3.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 0.754 . . . . 70.44 109.994 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -48.86 -72.5 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 75.42 109.246 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 74.22 109.333 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.334 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 15.8 mtmt . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.267 -0.642 . . . . 73.44 109.267 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -123.71 129.44 51.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.138 . . . . 71.02 109.344 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 24.3 pt-20 -74.81 -36.86 62.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 64.21 110.244 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.31 -34.98 72.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 74.52 110.315 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 64.8 mt-10 -69.17 -33.95 74.19 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 71.35 110.203 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -75.31 -35.72 61.21 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.506 1.129 . . . . 71.21 109.291 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.46 -32.35 68.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 72.32 109.364 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 18.6 tp10 -61.05 -37.04 81.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 72.02 110.333 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -59.9 -33.85 72.41 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.472 1.108 . . . . 72.33 109.31 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 9.1 t0 -57.56 -42.93 84.02 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.44 1.087 . . . . 70.14 109.299 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.0 ttmm -74.79 -29.27 61.05 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.501 1.125 . . . . 73.12 109.232 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.603 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.9 t90 -70.64 -20.28 62.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 72.11 108.0 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.77 -31.0 47.08 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 62.43 109.293 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 37.4 t -52.49 -32.26 39.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.095 . . . . 73.42 109.978 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.569 ' HG ' ' CZ2' ' A' ' 30' ' ' TRP . 0.6 OUTLIER -52.41 -52.49 53.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 74.15 109.297 179.948 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 44.4 m95 -50.41 -57.12 8.72 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 107.962 -1.125 . . . . 74.14 107.962 -179.951 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 3.1 p30 . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.505 1.128 . . . . 72.43 109.258 -179.933 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.014 0 N-CA-C 111.01 -0.836 . . . . 74.2 111.01 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 19.7 pt -126.57 23.75 2.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.567 0.804 . . . . 75.32 109.365 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -70.49 -28.04 71.72 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.54 1.15 . . . . 62.32 111.009 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -83.16 -13.48 55.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 0.784 . . . . 73.13 109.361 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 7.6 tp -70.86 -44.27 66.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 74.15 109.332 179.925 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.451 ' C ' ' CD1' ' A' ' 6' ' ' PHE . 0.8 OUTLIER -83.33 -32.97 26.01 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 75.14 111.083 179.964 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 8.9 tt -68.16 -30.9 70.12 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.426 1.079 . . . . 72.31 109.316 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.67 -38.59 42.77 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.569 1.168 . . . . 73.11 111.007 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -68.17 -50.32 55.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 0.733 . . . . 73.21 110.993 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.02 -35.54 61.95 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.411 1.069 . . . . 74.31 109.259 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -54.39 -33.03 52.76 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.548 1.155 . . . . 64.43 111.026 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.52 -42.06 77.79 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 0.764 . . . . 75.15 109.29 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -70.34 -32.95 70.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 72.01 109.235 -179.933 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -51.62 -56.92 13.46 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.469 1.106 . . . . 70.22 110.976 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -53.52 -46.82 70.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.44 0.73 . . . . 73.41 109.93 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 3.1 mmmp? -52.68 -63.73 1.05 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 75.42 109.322 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.1 mptp? . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 74.21 109.333 179.983 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.315 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . 0.409 ' O ' ' N ' ' A' ' 22' ' ' GLN . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.274 -0.639 . . . . 74.14 109.274 . . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 11.3 m120 -46.5 -53.99 10.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.42 1.075 . . . . 62.54 109.286 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.1 tt0 -57.79 -27.92 63.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.547 1.154 . . . . 72.25 110.272 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.409 ' N ' ' O ' ' A' ' 19' ' ' LYS . 1.6 tt0 -65.44 -34.53 78.5 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.554 1.159 . . . . 75.14 110.315 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.8 mm-40 -60.69 -31.09 70.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 70.4 110.337 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.2 tm? -75.67 -34.8 60.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 73.54 109.293 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -73.47 -29.4 62.5 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.127 . . . . 74.42 109.289 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 10.4 tt0 -56.99 -40.06 75.84 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.567 1.167 . . . . 72.14 110.273 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.85 -32.56 73.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.432 1.082 . . . . 73.44 109.273 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -58.35 -46.78 85.61 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.498 1.124 . . . . 65.54 109.275 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.1 pttt -72.75 -29.29 63.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 73.34 109.306 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.592 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.4 t90 -72.05 -20.33 61.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.587 1.179 . . . . 74.32 108.041 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.87 -31.04 48.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.562 1.164 . . . . 75.44 109.281 -179.949 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 73.1 p -52.4 -32.25 37.99 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.145 . . . . 60.24 109.98 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.563 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.6 OUTLIER -52.5 -52.48 54.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.106 . . . . 71.05 109.293 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 41.4 m95 -50.82 -34.28 27.11 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 107.992 -1.114 . . . . 73.25 107.992 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 73.13 109.294 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.016 0 N-CA-C 111.017 -0.833 . . . . 51.33 111.017 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.5 pp -77.46 -5.35 7.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.467 0.746 . . . . 74.51 109.318 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -87.89 10.25 71.12 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.53 1.144 . . . . 52.43 111.0 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -84.32 -8.02 59.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 0.745 . . . . 74.04 109.259 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.71 -50.34 71.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 75.25 109.244 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -54.53 -38.46 66.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 73.53 111.079 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.95 -30.25 58.5 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.544 1.152 . . . . 74.1 109.335 179.943 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -73.71 -40.62 45.22 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.525 1.14 . . . . 73.53 110.949 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -57.21 -52.89 63.48 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 0.766 . . . . 75.14 111.037 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 12.6 mt -73.22 -42.45 62.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 75.2 109.32 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -57.02 -26.6 55.9 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.48 1.113 . . . . 71.34 111.072 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -60.05 -46.91 87.96 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.52 0.776 . . . . 74.21 109.327 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.6 -26.49 63.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 72.04 109.294 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.87 -56.15 13.96 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.517 1.136 . . . . 71.24 111.007 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.4 t -57.77 -17.49 15.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 0.767 . . . . 41.53 110.02 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.9 mmtm -79.92 -75.44 0.26 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.425 1.078 . . . . 73.32 109.314 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.429 1.081 . . . . 74.12 109.295 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.305 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 12.2 mtpt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.337 -0.616 . . . . 75.15 109.337 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER 178.8 129.32 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 75.35 109.237 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.2 mt-10 -73.89 -35.88 64.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.086 . . . . 72.34 110.266 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.485 ' CA ' ' OE1' ' A' ' 22' ' ' GLN . 0.0 OUTLIER -55.29 -41.16 71.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 71.01 110.284 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 70.8 mt-10 -58.85 -32.75 69.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 72.11 110.252 -179.925 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.96 -43.51 62.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.504 1.127 . . . . 75.35 109.315 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 2.8 tp -66.47 -29.06 69.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.472 1.107 . . . . 74.32 109.262 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 8.0 tt0 -57.51 -34.17 68.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 64.5 110.351 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.2 -30.99 71.08 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.542 1.151 . . . . 75.31 109.302 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 4.5 t70 -57.21 -53.38 58.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 74.2 109.292 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.21 -29.8 67.84 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 72.51 109.337 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.6 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 13.0 t90 -58.9 -20.35 50.72 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.005 -1.109 . . . . 73.31 108.005 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.67 -31.14 46.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 75.54 109.321 179.925 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.38 -32.22 37.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 65.14 110.056 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.565 ' HG ' ' CZ2' ' A' ' 30' ' ' TRP . 0.6 OUTLIER -52.57 -52.4 55.2 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.107 . . . . 74.15 109.262 -179.965 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 73.2 m95 -48.99 -61.99 1.77 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 74.11 107.984 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 1.9 t30 . . . . . 0 C--N 1.326 -0.436 0 O-C-N 124.492 1.12 . . . . 74.5 109.327 -179.994 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 N-CA-C 111.014 -0.834 . . . . 64.2 111.014 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -91.22 -151.43 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.51 0.771 . . . . 75.11 109.252 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -87.76 16.84 48.68 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.453 1.096 . . . . 64.31 111.02 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -71.76 -34.69 69.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.527 0.781 . . . . 60.13 109.352 179.931 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -51.32 -43.57 61.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 72.31 109.247 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -58.84 -43.59 90.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 63.14 111.044 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.489 ' O ' ' CD1' ' A' ' 10' ' ' LEU . 0.2 OUTLIER -59.26 -29.71 67.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.095 . . . . 74.53 109.278 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -84.86 -22.1 53.93 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.597 1.186 . . . . 72.53 110.979 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -76.44 -52.3 10.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 0.79 . . . . 75.44 110.93 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.501 ' CD1' ' N ' ' A' ' 11' ' ' GLY . 0.0 OUTLIER -66.66 -23.15 66.11 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.565 1.166 . . . . 74.3 109.346 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . 0.501 ' N ' ' CD1' ' A' ' 10' ' ' LEU . . . -56.77 -49.62 69.28 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.465 1.103 . . . . 52.43 110.98 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.43 -44.02 68.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 0.745 . . . . 73.43 109.331 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -66.43 -31.48 72.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.149 . . . . 73.21 109.324 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -64.31 -59.9 7.79 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.529 1.143 . . . . 60.12 111.011 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -48.8 -52.02 26.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 0.744 . . . . 74.11 110.006 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 2.3 tppp? -45.82 -67.42 0.28 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.417 1.073 . . . . 73.32 109.349 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 10.4 mmtp . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.545 1.153 . . . . 74.52 109.326 179.951 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.316 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.268 -0.641 . . . . 70.41 109.268 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -141.0 117.33 10.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.099 . . . . 74.51 109.297 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -70.11 -33.99 72.54 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.576 1.172 . . . . 74.04 110.307 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -58.31 -42.06 85.85 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.545 1.153 . . . . 64.33 110.316 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 11.5 mt-10 -54.49 -31.91 56.85 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.512 1.132 . . . . 73.14 110.301 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 10.8 tp -74.86 -37.43 62.2 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.558 1.161 . . . . 74.53 109.339 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.6 tp -68.57 -26.98 65.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 75.24 109.287 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -58.13 -46.51 85.49 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 71.24 110.241 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.05 -35.38 64.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 74.23 109.348 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 11.9 t0 -56.05 -37.52 69.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 73.15 109.29 -179.944 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.87 -33.47 62.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 73.34 109.275 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.589 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.8 t90 -74.65 -20.26 59.95 Favored 'General case' 0 C--N 1.326 -0.445 0 N-CA-C 108.022 -1.103 . . . . 75.42 108.022 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.55 -33.14 53.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.115 . . . . 73.24 109.281 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 45.5 t -52.39 -32.11 37.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.08 . . . . 73.41 110.023 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.568 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -52.58 -50.11 63.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.118 . . . . 72.21 109.18 -179.944 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 31.2 m95 -49.11 -55.02 13.55 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.558 1.161 . . . . 75.03 107.933 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 17.7 t-20 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.568 1.167 . . . . 71.11 109.305 -179.96 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.012 0 N-CA-C 110.975 -0.85 . . . . 72.23 110.975 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -110.43 82.38 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.486 0.757 . . . . 64.0 109.29 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.41 1.41 43.1 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.551 1.157 . . . . 71.32 110.99 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -76.12 -37.08 58.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 0.792 . . . . 70.24 109.322 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 13.1 tp -48.76 -51.96 26.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 75.42 109.327 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -58.34 -32.01 68.12 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.508 1.13 . . . . 74.13 111.037 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -64.35 -36.02 82.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 75.1 109.338 179.941 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -63.2 -51.62 53.58 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.533 1.146 . . . . 34.34 110.968 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -56.32 -50.69 70.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 0.779 . . . . 75.45 111.023 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -67.65 -30.94 70.63 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.448 1.092 . . . . 72.31 109.281 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -54.18 -45.27 73.89 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.547 1.154 . . . . 70.11 111.026 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.75 -42.59 68.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 0.728 . . . . 74.32 109.348 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.27 -23.44 67.42 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.465 1.103 . . . . 73.15 109.229 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.28 -59.24 5.07 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.533 1.145 . . . . 55.13 110.968 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 3.0 t -57.93 -41.97 83.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.459 0.741 . . . . 72.41 109.986 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.9 tmtt? -45.51 -70.49 0.1 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.155 . . . . 72.24 109.349 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 7.3 tptt . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.547 1.155 . . . . 72.31 109.275 179.988 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.307 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 8.1 mtpt . . . . . 0 N--CA 1.454 -0.257 0 N-CA-C 109.263 -0.643 . . . . 72.32 109.263 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -122.0 -167.42 1.54 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 65.22 109.31 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 16.1 tt0 -65.59 -26.82 68.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 71.35 110.285 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 42.9 tt0 -61.38 -54.5 42.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 73.42 110.363 179.948 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -56.2 -31.83 63.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 74.44 110.31 179.935 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 10.0 tp -72.58 -37.92 68.04 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.508 1.13 . . . . 74.12 109.26 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -68.14 -33.06 73.78 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.467 1.104 . . . . 73.23 109.293 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -61.89 -32.05 72.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 74.41 110.345 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -72.05 -32.22 66.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.635 1.21 . . . . 75.12 109.306 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -58.63 -38.8 78.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 74.01 109.265 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 7.4 tttp -74.81 -29.19 61.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 75.2 109.253 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.591 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.9 t90 -73.38 -20.29 60.79 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.93 -1.137 . . . . 73.45 107.93 -179.925 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.53 -33.09 53.27 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.541 1.151 . . . . 71.14 109.274 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.46 -32.17 38.38 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 75.3 109.975 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.566 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -52.48 -50.16 63.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.145 . . . . 74.03 109.33 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 66.1 m95 -50.94 -54.41 24.49 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.993 -1.114 . . . . 74.44 107.993 179.95 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.457 1.098 . . . . 75.25 109.344 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.968 0 N-CA-C 111.001 -0.84 . . . . 62.31 111.001 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -101.32 13.92 5.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.459 0.741 . . . . 74.43 109.366 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -83.78 4.04 83.61 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.53 1.144 . . . . 62.3 111.013 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -86.71 -11.19 51.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 0.788 . . . . 64.51 109.257 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.3 mp -71.49 -46.79 58.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.164 . . . . 73.53 109.323 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.559 ' CG ' ' N ' ' A' ' 7' ' ' LEU . 0.1 OUTLIER -79.96 -43.73 21.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 72.34 111.029 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.559 ' N ' ' CG ' ' A' ' 6' ' ' PHE . 1.3 tm? -59.88 -39.7 86.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.14 . . . . 75.13 109.3 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.0 -45.94 60.99 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.448 1.092 . . . . 64.4 111.011 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -48.36 -44.26 34.38 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 0.748 . . . . 74.33 110.967 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -76.46 -34.22 58.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 65.14 109.295 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -52.49 -27.16 25.13 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.529 1.143 . . . . 72.54 111.014 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -74.0 -42.33 60.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 0.751 . . . . 55.11 109.295 179.926 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -61.57 -26.08 67.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.477 1.111 . . . . 74.14 109.246 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -65.9 -57.94 9.96 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.553 1.158 . . . . 44.43 111.013 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.78 -59.19 5.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 0.761 . . . . 71.0 109.971 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 4.2 tttt -48.78 -67.45 0.27 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 74.14 109.263 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.148 . . . . 74.2 109.257 -179.936 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.336 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 35.6 mttt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.28 -0.637 . . . . 75.15 109.28 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 5.4 m-20 -139.5 -172.97 3.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.55 1.156 . . . . 63.24 109.217 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -70.97 -26.55 63.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 65.44 110.313 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -57.23 -40.61 77.92 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.462 1.101 . . . . 75.35 110.386 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 8.3 mm-40 -61.01 -33.91 74.01 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.473 1.108 . . . . 71.34 110.318 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -74.38 -33.96 63.2 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.512 1.133 . . . . 71.42 109.312 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -72.08 -28.78 63.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 72.12 109.286 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -62.47 -32.98 73.96 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 74.21 110.279 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.08 -33.43 75.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.584 1.178 . . . . 74.33 109.295 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 16.4 t70 -59.53 -43.71 93.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.563 1.164 . . . . 73.11 109.344 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 5.4 tttm -74.81 -29.17 60.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 72.34 109.281 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.593 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.8 t90 -68.99 -20.3 64.16 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 107.974 -1.121 . . . . 71.14 107.974 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.53 -33.08 53.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.609 1.193 . . . . 65.42 109.306 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 22.5 t -52.42 -32.21 38.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 63.22 109.967 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.557 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -52.48 -50.35 62.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 72.11 109.293 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 76.0 m95 -50.01 -40.38 44.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 74.44 108.039 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 30.6 t30 . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.571 1.17 . . . . 71.4 109.292 179.989 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.019 0 N-CA-C 110.975 -0.85 . . . . 72.34 110.975 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.0 pt -102.34 1.01 10.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.533 0.784 . . . . 73.51 109.257 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.23 17.31 48.04 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.462 1.101 . . . . 75.53 111.001 179.936 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -71.06 -7.69 48.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.457 0.739 . . . . 63.33 109.291 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -70.87 -28.85 64.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.585 1.178 . . . . 73.33 109.269 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -74.53 -42.29 59.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 73.14 111.017 179.941 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.3 tp -56.91 -45.41 82.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 75.31 109.281 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . 0.414 ' O ' ' N ' ' A' ' 12' ' ' ALA . . . -66.65 -37.19 92.29 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.49 1.119 . . . . 64.43 111.019 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 5.0 t80 -54.51 -47.4 73.14 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.503 0.767 . . . . 73.5 110.982 -179.916 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.95 -27.07 60.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 71.53 109.291 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -78.56 -19.96 72.56 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.441 1.088 . . . . 72.41 110.959 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . 0.414 ' N ' ' O ' ' A' ' 8' ' ' GLY . . . -68.25 -42.79 79.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 0.736 . . . . 73.12 109.283 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.98 -27.42 65.37 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.5 1.125 . . . . 74.13 109.306 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -77.26 -57.18 3.73 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.475 1.109 . . . . 55.03 110.99 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.91 -32.36 44.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 0.762 . . . . 71.33 109.96 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.17 -59.69 3.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 75.21 109.307 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.439 1.087 . . . . 73.11 109.297 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.33 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.273 -0.64 . . . . 72.14 109.273 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -141.44 143.52 33.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 75.15 109.271 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -56.8 -34.35 67.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.107 . . . . 73.34 110.272 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -54.42 -42.56 70.65 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 74.53 110.306 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -57.79 -32.08 67.19 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.571 1.169 . . . . 63.55 110.272 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.9 tt -75.38 -37.28 60.66 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.473 1.108 . . . . 72.45 109.303 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -69.72 -28.63 65.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 72.41 109.274 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -59.0 -36.89 75.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 74.44 110.339 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.9 -31.08 69.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 74.41 109.315 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 10.5 t0 -57.65 -46.78 83.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.434 1.084 . . . . 72.34 109.309 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 41.8 tttt -74.71 -35.05 62.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 75.22 109.309 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.593 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.8 t90 -64.29 -20.33 66.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 71.14 107.985 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.56 -33.16 53.71 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 74.51 109.222 -179.934 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 3.8 m -52.36 -32.19 37.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 72.11 110.026 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.56 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -52.46 -50.59 62.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 74.22 109.352 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 31.2 m95 -50.49 -65.93 0.47 Allowed 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.983 -1.117 . . . . 75.12 107.983 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 1.2 t30 . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.461 1.1 . . . . 74.42 109.298 179.933 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.4 pt . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 109.35 -0.611 . . . . 73.41 109.35 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -68.96 -12.37 64.92 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.519 1.137 . . . . 53.44 110.989 179.92 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -78.97 -25.35 43.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 0.791 . . . . 74.21 109.288 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -68.47 -35.19 77.2 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.521 1.138 . . . . 62.03 109.332 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -63.75 -48.65 76.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 71.14 111.019 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -60.85 -30.87 70.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 71.21 109.276 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -63.66 -31.36 80.51 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.548 1.155 . . . . 60.33 111.04 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 8.5 t80 -70.28 -52.55 22.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 0.78 . . . . 62.0 110.948 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.439 ' N ' HD23 ' A' ' 10' ' ' LEU . 6.2 mt -65.25 -31.2 72.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.421 1.076 . . . . 75.42 109.271 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -74.56 -41.49 35.8 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.468 1.105 . . . . 71.12 111.0 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.98 -47.77 73.45 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.489 0.758 . . . . 61.55 109.33 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -54.42 -23.92 17.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 75.24 109.342 179.928 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -70.49 -57.02 6.96 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.53 1.144 . . . . 61.52 111.019 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 37.8 m -62.29 -16.31 53.12 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.444 0.732 . . . . 73.13 110.046 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.2 tptp -84.13 -71.39 0.51 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 63.33 109.306 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.462 1.101 . . . . 74.34 109.299 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.1 tttt . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.303 -0.629 . . . . 74.25 109.303 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -78.22 -56.53 4.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 54.55 109.261 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.8 tt0 -55.24 -27.52 46.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 71.33 110.307 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.2 tm0? -69.7 -45.15 68.9 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.556 1.16 . . . . 63.33 110.272 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 43.3 mt-10 -64.22 -34.41 78.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.403 1.064 . . . . 74.13 110.256 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.94 -40.31 60.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.105 . . . . 71.12 109.307 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -69.74 -26.95 64.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 74.35 109.286 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 23.0 tt0 -58.54 -41.86 86.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.407 1.067 . . . . 63.43 110.239 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.46 HD13 ' O ' ' A' ' 27' ' ' LEU . 0.4 OUTLIER -59.87 -33.51 71.92 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 72.44 109.317 -179.958 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -56.21 -40.22 73.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 74.25 109.331 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.9 ttmt -74.03 -29.36 61.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 75.54 109.295 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.437 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 7.6 t90 -70.1 -30.42 67.63 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.007 -1.108 . . . . 73.33 108.007 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.12 -30.93 50.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 62.12 109.259 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 23.2 m -52.79 -32.59 44.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.443 1.089 . . . . 65.5 109.964 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.79 -46.61 71.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.453 1.096 . . . . 74.12 109.27 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 37.7 m95 . . . . . 0 C--N 1.326 -0.432 0 N-CA-C 108.021 -1.103 . . . . 73.13 108.021 179.998 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.7 pt . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.272 -0.64 . . . . 61.11 109.272 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.79 -12.39 28.2 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.505 1.128 . . . . 74.12 111.044 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.19 -17.4 40.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 0.759 . . . . 73.32 109.338 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 10.2 mt -71.57 -36.95 71.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 75.31 109.276 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.635 ' CZ ' HD22 ' A' ' 7' ' ' LEU . 0.0 OUTLIER -82.24 -33.49 29.23 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.501 1.125 . . . . 65.41 110.988 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.635 HD22 ' CZ ' ' A' ' 6' ' ' PHE . 0.3 OUTLIER -57.74 -29.81 65.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 74.53 109.345 -179.941 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -85.61 -22.49 50.26 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.508 1.13 . . . . 74.44 111.049 179.913 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -76.7 -54.78 6.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 0.744 . . . . 73.15 111.015 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 1.01 HD13 ' N ' ' A' ' 11' ' ' GLY . 0.0 OUTLIER -61.58 -23.11 65.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 64.33 109.318 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 11' ' ' GLY . . . . . 1.01 ' N ' HD13 ' A' ' 10' ' ' LEU . . . -68.22 -33.95 79.42 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.539 1.149 . . . . 52.14 111.034 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.16 -42.87 73.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 0.746 . . . . 62.23 109.236 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.3 -23.37 67.27 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.46 1.1 . . . . 74.22 109.283 -179.919 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -80.37 -56.3 3.23 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.482 1.114 . . . . 63.3 110.953 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 6.4 p -63.99 -14.77 56.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.454 0.738 . . . . 72.12 109.917 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.38 -57.02 7.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 73.13 109.345 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 4.4 tptt . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 74.21 109.305 179.994 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.3 mptt . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.32 -0.622 . . . . 61.3 109.32 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 4.4 m120 -49.52 111.97 0.58 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 52.42 109.316 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -56.58 -27.97 59.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.438 1.086 . . . . 72.42 110.223 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.5 tt0 -51.71 -46.1 63.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 63.12 110.267 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 7.1 mt-10 -53.67 -32.26 50.92 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.113 . . . . 63.35 110.388 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.16 -38.23 72.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 71.41 109.225 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.68 -28.92 68.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.437 1.086 . . . . 71.03 109.246 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -58.4 -35.87 72.69 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.534 1.146 . . . . 71.35 110.285 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.418 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -68.12 -31.32 70.83 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.553 1.158 . . . . 71.55 109.26 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 28' ' ' ASP . . . . . 0.694 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 5.9 t70 -58.04 -49.47 76.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.585 1.178 . . . . 71.34 109.329 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.46 -38.06 89.7 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 1.112 . . . . 74.45 109.288 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.59 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 10.8 t90 -63.78 -22.5 66.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 74.22 107.974 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.694 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -59.83 -29.07 68.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 35.32 109.304 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 54.8 m -53.17 -33.24 51.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.435 1.084 . . . . 74.34 110.008 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.44 HD13 ' CZ2' ' A' ' 30' ' ' TRP . 0.4 OUTLIER -53.11 -42.94 66.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.103 . . . . 64.33 109.275 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 34.4 m95 . . . . . 0 C--N 1.326 -0.44 0 N-CA-C 107.979 -1.119 . . . . 73.33 107.979 -179.994 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.3 tt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.293 -0.632 . . . . 50.22 109.293 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -79.59 -8.47 87.71 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.519 1.137 . . . . 70.44 110.974 -179.929 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -76.51 -19.45 57.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.435 0.726 . . . . 72.12 109.205 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.0 mp -54.35 -29.22 47.52 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.498 1.124 . . . . 71.13 109.223 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.2 m-85 -86.45 -47.56 9.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 71.32 111.035 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.403 ' O ' ' N ' ' A' ' 11' ' ' GLY . 2.8 mp -52.74 -37.08 58.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.099 . . . . 75.03 109.299 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.89 -53.49 22.94 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.479 1.112 . . . . 75.01 110.991 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 13.9 m-30 -51.65 -51.34 56.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.437 0.728 . . . . 74.34 111.02 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.6 mt -76.09 -24.02 55.0 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 62.4 109.279 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' GLY . . . . . 0.403 ' N ' ' O ' ' A' ' 7' ' ' LEU . . . -60.56 -31.76 75.88 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.5 1.125 . . . . 63.23 111.048 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.14 -46.96 75.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 0.762 . . . . 75.44 109.305 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -69.57 -25.87 64.2 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.543 1.152 . . . . 72.54 109.26 -179.904 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -60.68 -60.25 8.8 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.558 1.161 . . . . 24.44 111.028 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 68.0 m -54.11 -42.33 69.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 0.779 . . . . 63.33 110.008 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -52.04 -69.23 0.12 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.436 1.085 . . . . 61.13 109.33 179.939 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 3.6 mmtp . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.454 1.096 . . . . 73.44 109.244 -179.99 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 19.6 mmmt . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.346 -0.613 . . . . 62.14 109.346 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -159.46 169.38 24.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 60.34 109.289 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -69.39 -46.03 67.86 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.557 1.161 . . . . 74.21 110.326 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 11.5 tt0 -58.11 -44.55 87.74 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.429 1.081 . . . . 74.44 110.269 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -55.24 -33.66 63.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 73.34 110.311 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.3 tt -72.21 -39.65 68.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 75.22 109.284 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.41 -28.43 69.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 75.14 109.294 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -58.05 -43.14 86.71 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.536 1.147 . . . . 62.23 110.266 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.546 HD13 ' O ' ' A' ' 27' ' ' LEU . 0.3 OUTLIER -64.3 -36.11 83.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 74.55 109.303 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 28' ' ' ASP . . . . . 0.404 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 6.4 t0 -56.57 -39.73 73.99 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.584 1.177 . . . . 73.31 109.199 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 20.0 mtpt -74.72 -37.13 62.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 74.23 109.273 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.573 ' CE2' HD13 ' A' ' 33' ' ' LEU . 31.5 t90 -58.45 -19.79 39.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 74.04 108.067 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.404 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -54.84 -29.33 54.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 32.21 109.271 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -53.21 -32.93 50.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.435 1.084 . . . . 65.42 110.018 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.573 HD13 ' CE2' ' A' ' 30' ' ' TRP . 0.2 OUTLIER -53.6 -47.47 70.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.156 . . . . 74.15 109.363 179.95 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 49.2 m95 . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.57 1.169 . . . . 62.44 108.009 179.973 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.243 -0.651 . . . . 63.44 109.243 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -82.56 -25.55 50.12 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.508 1.13 . . . . 72.11 110.936 -179.937 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -70.13 -50.13 43.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 0.757 . . . . 74.12 109.28 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -66.41 -38.95 88.6 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.5 1.125 . . . . 70.14 109.295 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -46.0 -43.36 14.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.433 1.083 . . . . 73.33 110.982 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -57.43 -42.67 82.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 70.34 109.302 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -55.65 -54.95 31.32 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.447 1.092 . . . . 70.23 111.013 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 25.7 m-85 -63.38 -27.47 69.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 0.802 . . . . 73.2 110.987 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.712 ' O ' HD12 ' A' ' 10' ' ' LEU . 0.1 OUTLIER -64.94 -35.52 81.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 62.1 109.322 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -49.28 -31.64 12.9 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.491 1.12 . . . . 64.11 110.965 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -74.73 -43.24 56.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 0.766 . . . . 74.2 109.259 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -60.36 -27.53 67.46 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 73.43 109.349 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -73.81 -57.95 4.68 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.488 1.118 . . . . 65.35 110.986 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 68.6 m -53.51 -20.96 5.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.49 0.759 . . . . 73.13 110.044 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -78.32 -61.48 1.99 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 73.45 109.306 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 75.12 109.34 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 7.0 mtmt . . . . . 0 N--CA 1.452 -0.36 0 N-CA-C 109.308 -0.627 . . . . 73.54 109.308 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 3.9 m-20 175.39 145.51 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 70.34 109.355 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -57.85 -40.44 80.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.438 1.087 . . . . 75.4 110.296 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -59.93 -45.61 92.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 51.52 110.281 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -59.25 -31.49 69.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 74.21 110.295 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.597 ' C ' HD23 ' A' ' 24' ' ' LEU . 2.8 tt -75.27 -37.84 60.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.57 1.169 . . . . 72.05 109.275 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.48 -29.07 69.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 74.04 109.321 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -55.17 -52.81 62.14 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.486 1.116 . . . . 64.41 110.288 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.496 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -56.08 -31.0 62.82 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.135 . . . . 74.2 109.365 179.949 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 28' ' ' ASP . . . . . 0.412 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 1.0 OUTLIER -58.92 -46.0 89.01 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.417 1.073 . . . . 74.43 109.254 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 7.8 mmtp -74.73 -33.27 62.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.433 1.083 . . . . 74.14 109.34 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.523 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 8.4 t90 -61.61 -25.61 67.46 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 107.977 -1.12 . . . . 73.31 107.977 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.412 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -59.25 -28.55 66.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 54.05 109.233 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 48.6 m -53.23 -33.1 51.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 70.11 110.023 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.15 -39.3 66.4 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.519 1.137 . . . . 73.44 109.295 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 57.7 m95 . . . . . 0 C--N 1.325 -0.471 0 N-CA-C 107.995 -1.113 . . . . 71.41 107.995 179.977 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.4 pt . . . . . 0 N--CA 1.454 -0.257 0 N-CA-C 109.333 -0.617 . . . . 71.03 109.333 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -71.51 -16.95 75.99 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.505 1.128 . . . . 41.31 110.974 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -53.2 -41.19 65.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 0.739 . . . . 74.2 109.297 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.9 mt -63.23 -40.63 98.0 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.116 . . . . 73.11 109.324 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.4 t80 -45.94 -32.63 2.82 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.082 . . . . 73.02 110.994 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.98 -42.36 89.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.586 1.179 . . . . 70.42 109.31 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -55.74 -28.83 53.24 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.523 1.139 . . . . 71.21 110.967 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -59.67 -55.86 29.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 0.765 . . . . 65.23 110.988 -179.923 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.96 -38.44 86.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.557 1.161 . . . . 52.24 109.273 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -54.96 -49.82 61.02 Favored Glycine 0 CA--C 1.531 1.089 0 O-C-N 124.459 1.099 . . . . 51.52 110.925 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -66.68 -38.73 87.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.571 0.807 . . . . 74.11 109.307 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.97 -29.01 69.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.569 1.168 . . . . 72.14 109.316 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.97 -56.9 10.64 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.482 1.114 . . . . 70.34 110.987 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.8 t -48.36 -42.16 30.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 0.742 . . . . 72.14 109.976 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 22.8 mtpt -69.05 -74.55 0.13 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 73.51 109.282 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 65.41 109.396 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 8.2 mtmt . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 109.242 -0.651 . . . . 70.24 109.242 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -135.97 126.77 27.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 64.44 109.3 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -64.06 -31.82 73.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 72.32 110.321 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 7.2 mt-30 -64.56 -54.72 27.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 74.42 110.318 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -54.91 -33.15 61.8 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 71.4 110.33 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.61 -37.49 62.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 32.51 109.278 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -72.08 -26.62 62.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.162 . . . . 74.25 109.276 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 18.6 tt0 -58.99 -40.04 83.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 72.44 110.257 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.35 -33.14 74.13 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.526 1.141 . . . . 75.34 109.325 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 28' ' ' ASP . . . . . 0.411 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 35.8 t0 -56.42 -45.93 80.48 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 1.152 . . . . 74.24 109.335 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.5 mtpm? -74.78 -32.46 62.03 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.469 1.106 . . . . 75.22 109.244 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.528 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 10.3 t90 -63.91 -25.73 68.28 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.132 . . . . 75.2 107.968 -179.911 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.411 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -56.78 -30.25 63.47 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.556 1.16 . . . . 55.12 109.254 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 5.5 t -53.08 -32.48 47.3 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.508 1.13 . . . . 72.1 109.983 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.27 -44.92 68.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.586 1.179 . . . . 61.32 109.292 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.6 m95 . . . . . 0 C--N 1.325 -0.494 0 N-CA-C 108.006 -1.109 . . . . 73.32 108.006 -179.994 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.2 tt . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.279 -0.637 . . . . 55.23 109.279 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -95.0 14.87 64.58 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.495 1.122 . . . . 62.45 110.981 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -75.37 -22.1 57.79 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.532 0.783 . . . . 71.32 109.283 -179.927 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -61.63 -44.56 96.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.564 1.165 . . . . 63.22 109.268 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.46 ' CD2' ' C ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -68.22 -33.27 74.1 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.451 1.094 . . . . 62.13 111.02 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 16.9 tp -69.64 -33.35 72.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 71.22 109.29 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.26 -34.18 55.33 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.458 1.099 . . . . 74.54 110.987 179.944 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.408 ' O ' ' HB3' ' A' ' 12' ' ' ALA . 2.7 m-30 -65.64 -46.61 78.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 0.776 . . . . 70.12 110.966 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -68.28 -41.61 80.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 74.53 109.248 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -59.0 -24.7 58.64 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.435 1.084 . . . . 73.41 110.958 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' ALA . . . . . 0.408 ' HB3' ' O ' ' A' ' 9' ' ' PHE . . . -54.9 -44.24 73.97 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 0.778 . . . . 44.33 109.298 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -59.32 -25.36 64.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 54.02 109.27 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.91 -58.49 5.23 Favored Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.46 1.1 . . . . 63.43 110.983 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.5 t -54.04 -25.9 23.8 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.522 0.778 . . . . 64.11 110.023 179.949 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 18.1 ttpt -64.78 -58.71 5.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.567 1.167 . . . . 64.41 109.36 179.94 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 13.8 mmtp . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 74.34 109.302 -179.99 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.24 -0.652 . . . . 72.32 109.24 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -128.52 154.49 46.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 70.43 109.292 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -57.19 -49.48 75.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 74.32 110.246 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -51.99 -48.99 64.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 74.31 110.245 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 15.2 mt-10 -57.36 -32.63 66.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.149 . . . . 63.53 110.307 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.414 ' HA ' HD13 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -74.06 -41.43 61.76 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 65.35 109.24 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -65.75 -29.86 70.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.575 1.172 . . . . 74.04 109.303 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 24.8 tt0 -57.77 -43.56 85.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.162 . . . . 54.23 110.36 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.463 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -61.03 -33.16 72.84 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.107 . . . . 74.43 109.288 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 28' ' ' ASP . . . . . 0.533 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 1.5 t0 -57.03 -56.89 15.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 60.12 109.285 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.25 -34.47 77.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.435 1.084 . . . . 74.32 109.265 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.417 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 6.0 t90 -58.81 -31.68 68.66 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.52 1.138 . . . . 53.31 107.973 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.533 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -54.78 -28.41 48.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.559 1.162 . . . . 62.53 109.308 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 23.7 p -57.12 -32.39 66.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.619 1.199 . . . . 74.34 110.017 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -53.41 -20.98 5.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 75.14 109.266 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 45.5 m95 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 74.42 107.972 179.977 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 10.9 tt . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.324 -0.621 . . . . 75.24 109.324 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -81.63 -5.86 89.56 Favored Glycine 0 CA--C 1.532 1.119 0 O-C-N 124.563 1.164 . . . . 75.5 110.979 -179.94 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.46 -24.38 67.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.591 0.818 . . . . 53.42 109.314 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.11 -30.68 71.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 65.42 109.287 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.9 t80 -85.98 -31.52 22.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.555 1.159 . . . . 70.22 111.007 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -58.91 -45.01 91.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.112 . . . . 62.43 109.326 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -52.45 -42.82 57.78 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.521 1.138 . . . . 74.44 110.981 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.5 t80 -62.82 -54.87 32.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 0.794 . . . . 73.43 110.996 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 31.7 mt -57.55 -23.68 51.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 74.12 109.326 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -53.62 -45.84 67.33 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.493 1.12 . . . . 42.5 110.968 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -70.25 -48.94 54.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 0.764 . . . . 25.53 109.288 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.41 ' O ' ' N ' ' A' ' 17' ' ' LYS . . . -56.94 -27.18 60.77 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.118 . . . . 72.34 109.239 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -49.34 -60.04 6.58 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.547 1.154 . . . . 61.4 111.002 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.3 t -78.66 -58.38 3.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 0.765 . . . . 74.24 110.042 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 22.1 mttt -46.4 -61.36 1.83 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.146 . . . . 71.54 109.269 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.41 ' N ' ' O ' ' A' ' 13' ' ' ALA . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.552 1.157 . . . . 62.44 109.29 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 12.7 mtpt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.324 -0.621 . . . . 73.42 109.324 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER 172.32 164.5 0.11 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 64.45 109.316 179.895 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -68.71 -44.31 74.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 74.53 110.294 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -57.2 -38.39 73.61 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.516 1.135 . . . . 65.23 110.325 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -59.21 -32.21 69.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.135 . . . . 51.25 110.305 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -73.27 -42.58 62.3 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 30.33 109.284 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -63.91 -29.67 70.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.155 . . . . 50.35 109.358 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -58.89 -39.76 82.39 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.458 1.099 . . . . 73.13 110.376 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.511 HD13 ' O ' ' A' ' 27' ' ' LEU . 0.5 OUTLIER -64.74 -32.39 74.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 64.01 109.3 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -55.99 -46.02 78.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 64.43 109.298 179.944 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.3 ttmt -74.22 -30.97 62.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 75.24 109.226 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.417 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 7.5 t90 -58.56 -30.51 67.2 Favored 'General case' 0 C--N 1.324 -0.519 0 N-CA-C 107.98 -1.118 . . . . 71.25 107.98 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.8 -28.4 48.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 62.41 109.29 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 49.4 m -57.03 -32.42 66.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 75.22 110.008 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.21 -21.13 4.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 50.3 109.283 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 45.3 m95 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 71.43 107.99 -179.958 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 2' ' ' ILE . . . . . 0.729 HD12 ' HB3' ' A' ' 4' ' ' ALA . 14.7 pt . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.269 -0.641 . . . . 44.51 109.269 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -83.82 -7.91 85.1 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.526 1.141 . . . . 71.32 110.989 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 4' ' ' ALA . . . . . 0.729 ' HB3' HD12 ' A' ' 2' ' ' ILE . . . -62.25 -49.5 75.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 0.763 . . . . 64.4 109.346 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.412 HD13 ' HA ' ' A' ' 5' ' ' LEU . 0.0 OUTLIER -51.79 -53.45 39.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.552 1.157 . . . . 71.03 109.27 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 53.2 t80 -46.72 -41.14 14.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 74.41 111.038 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 tp -61.6 -35.62 78.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 73.14 109.354 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' GLY . . . . . 0.406 ' N ' ' O ' ' A' ' 5' ' ' LEU . . . -72.95 -60.25 3.97 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.47 1.106 . . . . 71.33 111.053 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -48.89 -50.11 36.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 0.769 . . . . 65.23 110.937 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -70.92 -30.99 67.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 74.42 109.316 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -60.55 -31.29 74.25 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.554 1.159 . . . . 64.03 110.967 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.43 -47.86 83.82 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.601 0.824 . . . . 64.51 109.329 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -61.97 -25.15 67.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 64.11 109.325 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.72 -57.09 10.45 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.553 1.158 . . . . 63.03 111.009 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -49.7 -23.04 1.56 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.604 0.826 . . . . 64.33 109.966 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.3 mmpp? -83.64 -68.92 0.67 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 62.22 109.267 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.7 tptt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 74.42 109.307 -179.999 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 4.4 mttt . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.321 -0.622 . . . . 73.51 109.321 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 5.0 m120 -146.0 -66.69 0.29 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 55.22 109.278 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -66.66 -28.81 68.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.569 1.168 . . . . 74.52 110.305 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -65.52 -49.13 70.08 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.557 1.16 . . . . 73.32 110.289 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 88.0 mt-10 -55.31 -33.54 63.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 72.14 110.3 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 3.1 tm? -73.76 -37.97 64.87 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.519 1.137 . . . . 64.41 109.335 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.48 -33.67 76.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 74.23 109.333 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -54.68 -46.34 74.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.526 1.141 . . . . 73.14 110.331 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.463 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -64.89 -32.76 74.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.137 . . . . 61.43 109.288 179.954 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 28' ' ' ASP . . . . . 0.495 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 0.3 OUTLIER -57.99 -41.93 84.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 65.43 109.315 179.952 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.12 -37.56 66.62 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.554 1.159 . . . . 75.32 109.257 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.585 ' CZ2' HD13 ' A' ' 33' ' ' LEU . 7.0 t90 -64.96 -27.23 68.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 1.158 . . . . 71.12 108.02 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.495 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -54.5 -29.88 51.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 50.22 109.27 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.65 -33.69 48.16 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.551 1.157 . . . . 71.23 109.932 -179.935 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.585 HD13 ' CZ2' ' A' ' 30' ' ' TRP . 0.3 OUTLIER -53.88 -49.65 68.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.152 . . . . 75.03 109.323 -179.989 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 58.1 m95 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 64.32 108.01 179.968 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 2' ' ' ILE . . . . . 0.569 ' O ' HD12 ' A' ' 2' ' ' ILE . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.31 -0.626 . . . . 74.35 109.31 . . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 3' ' ' GLY . . . . . 0.418 ' N ' HG13 ' A' ' 2' ' ' ILE . . . -82.8 0.39 89.59 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.47 1.106 . . . . 75.32 111.028 179.944 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -85.92 -32.58 21.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 0.759 . . . . 64.13 109.24 -179.899 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -65.1 -33.11 75.25 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 74.35 109.324 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.441 ' HA ' ' CE1' ' A' ' 9' ' ' PHE . 4.0 t80 -55.21 -38.76 68.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 72.23 111.022 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -70.22 -31.71 69.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 73.44 109.29 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -55.35 -25.43 40.94 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.501 1.125 . . . . 73.33 111.049 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.441 ' CE1' ' HA ' ' A' ' 6' ' ' PHE . 12.2 m-30 -71.17 -41.48 70.32 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 0.756 . . . . 75.03 111.013 179.917 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.9 mt -76.74 -28.98 55.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 60.11 109.322 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -61.64 -21.8 60.99 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.519 1.137 . . . . 64.23 110.994 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -75.36 -36.94 60.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.39 0.7 . . . . 71.32 109.264 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.05 -26.33 62.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.097 . . . . 75.11 109.296 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -64.11 -60.62 6.97 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.541 1.151 . . . . 64.02 110.969 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.2 t -53.82 -42.05 68.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 0.759 . . . . 72.22 109.923 -179.928 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.6 mttm -47.08 -70.5 0.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 65.01 109.347 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.549 1.156 . . . . 74.11 109.368 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' LYS . . . . . 0.421 ' CG ' ' N ' ' A' ' 20' ' ' ASN . 4.9 tttt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.34 -0.615 . . . . 71.54 109.34 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.421 ' N ' ' CG ' ' A' ' 19' ' ' LYS . 7.1 m-20 -131.8 103.52 6.39 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 63.24 109.325 179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -60.54 -39.33 87.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 75.31 110.363 179.936 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -59.53 -45.59 91.34 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 72.21 110.272 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -64.73 -33.39 75.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 75.2 110.294 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.67 -37.73 73.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 74.45 109.308 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.8 tp -64.76 -29.64 70.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 75.11 109.28 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -54.58 -44.52 73.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 71.34 110.266 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.01 -33.06 75.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 63.22 109.282 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -56.72 -51.55 68.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 74.32 109.367 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.3 -32.96 67.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 63.32 109.327 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 12.2 t90 -58.77 -28.28 65.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 75.15 108.033 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.93 -28.76 53.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 42.21 109.25 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.6 p -53.64 -32.89 53.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 73.32 110.019 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -59.82 -47.73 84.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 74.04 109.246 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 13.4 m95 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 72.33 108.004 -179.997 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 3.0 pt . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.254 -0.647 . . . . 64.22 109.254 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -103.46 -42.46 2.01 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.62 1.2 . . . . 64.4 110.97 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -54.56 -20.83 8.68 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.555 0.797 . . . . 73.23 109.262 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 55.2 tp -58.92 -44.78 91.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 72.24 109.328 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.5 t80 -66.42 -38.85 88.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 74.31 110.961 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.1 tt -53.33 -43.71 67.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.452 1.095 . . . . 65.42 109.348 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.72 -36.94 92.95 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.433 1.083 . . . . 73.42 110.993 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -58.96 -45.24 91.0 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 0.761 . . . . 73.43 110.995 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 30.4 mt -74.04 -43.69 57.0 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.416 1.072 . . . . 74.45 109.338 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -49.13 -25.92 5.87 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.472 1.107 . . . . 51.41 110.998 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -76.27 -49.24 17.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 0.803 . . . . 42.31 109.277 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -57.94 -35.29 70.89 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.513 1.133 . . . . 73.3 109.238 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.46 -58.31 6.62 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.54 1.15 . . . . 64.52 110.985 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 51.5 p -50.31 -30.01 11.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.446 0.733 . . . . 51.13 109.997 -179.936 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 22.5 tttt -64.7 -66.0 0.6 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 74.32 109.28 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.3 mppp? . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 74.14 109.316 -179.943 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.278 -0.638 . . . . 72.13 109.278 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.6 m120 -81.8 116.46 21.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 73.3 109.357 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -71.12 -36.97 72.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 74.1 110.286 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 17.3 mt-30 -52.81 -43.09 65.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 73.12 110.309 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -55.73 -33.59 64.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.444 1.09 . . . . 74.44 110.295 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -72.08 -41.22 67.6 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.481 1.113 . . . . 71.24 109.302 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.62 -29.52 68.86 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.508 1.13 . . . . 71.41 109.392 179.936 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -54.64 -43.63 72.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 73.43 110.326 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.431 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -62.27 -35.73 79.89 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 70.24 109.333 179.94 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 28' ' ' ASP . . . . . 0.41 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 2.9 t0 -57.71 -56.04 27.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.591 1.182 . . . . 43.52 109.295 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.61 -31.32 72.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.562 1.164 . . . . 72.54 109.294 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.753 ' CZ2' HD22 ' A' ' 33' ' ' LEU . 18.2 t90 -58.61 -24.56 61.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 63.24 108.009 -179.927 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.41 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -55.48 -30.31 60.36 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.496 1.123 . . . . 61.42 109.304 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 3.1 t -52.72 -32.7 44.31 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.548 1.155 . . . . 55.33 109.996 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.753 HD22 ' CZ2' ' A' ' 30' ' ' TRP . 0.3 OUTLIER -53.47 -35.98 61.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 61.43 109.276 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 24.9 m95 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 74.02 108.002 -179.971 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.248 -0.649 . . . . 75.24 109.248 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -73.55 -33.7 58.0 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.504 1.127 . . . . 63.32 110.981 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -78.51 -17.18 56.61 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.469 0.746 . . . . 62.31 109.325 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.401 ' O ' ' N ' ' A' ' 8' ' ' GLY . 27.9 tp -66.47 -30.14 70.41 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 73.25 109.297 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.545 ' CZ ' HD11 ' A' ' 10' ' ' LEU . 35.8 t80 -44.94 -38.27 4.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 73.0 111.016 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -58.2 -42.08 85.36 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.471 1.107 . . . . 64.24 109.285 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 8' ' ' GLY . . . . . 0.469 ' O ' ' HB2' ' A' ' 12' ' ' ALA . . . -70.22 -24.3 76.72 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.535 1.147 . . . . 65.22 110.96 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -64.03 -52.6 58.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 0.786 . . . . 73.55 110.961 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.545 HD11 ' CZ ' ' A' ' 6' ' ' PHE . 10.7 mt -77.79 -26.7 49.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 75.22 109.306 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -78.2 -23.85 64.98 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.456 1.097 . . . . 74.44 110.984 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' ALA . . . . . 0.469 ' HB2' ' O ' ' A' ' 8' ' ' GLY . . . -64.06 -40.13 95.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 0.788 . . . . 65.31 109.267 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -56.46 -25.44 50.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.149 . . . . 64.21 109.27 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -65.89 -57.22 11.32 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.497 1.123 . . . . 72.43 111.032 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -55.59 -32.42 63.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.536 0.786 . . . . 75.43 109.973 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 35.5 mttp -69.24 -57.57 5.17 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.363 1.039 . . . . 63.14 109.298 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.448 ' N ' ' CD ' ' A' ' 17' ' ' LYS . 0.9 OUTLIER . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.535 1.147 . . . . 72.13 109.288 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 6.1 mtmt . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.248 -0.649 . . . . 53.21 109.248 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 29.6 m-80 -150.79 103.26 3.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 74.43 109.306 -179.931 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -61.89 -30.12 70.66 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 71.33 110.284 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.408 ' OE1' ' N ' ' A' ' 22' ' ' GLN . 0.2 OUTLIER -54.15 -37.81 64.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 61.34 110.232 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 78.2 mt-10 -59.06 -34.19 71.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 70.22 110.285 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.491 HD22 ' HA ' ' A' ' 24' ' ' LEU . 0.4 OUTLIER -74.4 -35.94 63.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.571 1.17 . . . . 73.01 109.378 179.969 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 2.9 tp -66.48 -33.42 75.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.565 1.165 . . . . 75.02 109.245 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -54.51 -39.77 67.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 72.33 110.364 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.432 HD13 ' O ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -67.81 -31.98 72.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.59 1.181 . . . . 63.11 109.296 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 28' ' ' ASP . . . . . 0.614 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 0.0 OUTLIER -57.33 -51.31 69.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.557 1.161 . . . . 62.14 109.294 179.982 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 29' ' ' LYS . . . . . 0.428 ' N ' ' CG ' ' A' ' 28' ' ' ASP . 11.2 mtmt -64.98 -37.44 87.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.433 1.083 . . . . 70.44 109.288 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.532 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 10.9 t90 -59.86 -24.83 64.54 Favored 'General case' 0 C--N 1.324 -0.51 0 N-CA-C 107.995 -1.113 . . . . 65.04 107.995 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.614 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -58.17 -29.78 65.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 54.15 109.281 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 6.2 t -52.72 -32.65 44.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 63.32 109.975 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.21 -37.76 62.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 63.51 109.322 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 29.0 m95 . . . . . 0 C--N 1.326 -0.437 0 N-CA-C 108.01 -1.107 . . . . 74.11 108.01 179.961 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.335 -0.617 . . . . 73.52 109.335 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -74.61 -6.18 76.08 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.511 1.132 . . . . 33.52 110.987 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -86.55 -32.87 20.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 0.754 . . . . 72.24 109.332 179.918 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 58.3 mt -59.0 -39.2 81.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 73.13 109.246 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -62.09 -39.39 92.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 72.4 111.027 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 20.5 tp -67.7 -36.49 80.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 72.14 109.236 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.55 -27.71 72.86 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.458 1.099 . . . . 72.45 111.039 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -62.05 -51.96 65.88 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.448 0.734 . . . . 64.54 111.018 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 5.1 mt -70.33 -47.55 60.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 73.41 109.299 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -48.19 -35.11 13.66 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.449 1.093 . . . . 73.42 110.964 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -70.13 -43.47 70.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.529 0.782 . . . . 63.15 109.284 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -59.48 -24.34 63.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 64.04 109.317 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -62.22 -56.64 20.91 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.477 1.111 . . . . 65.34 111.019 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.2 m -48.47 -47.68 38.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.561 0.8 . . . . 72.14 110.012 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.1 tptt -48.12 -62.74 1.32 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.459 1.099 . . . . 73.23 109.278 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 8.7 mmtt . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 72.32 109.259 -179.968 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 19.3 mmtt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.295 -0.631 . . . . 73.0 109.295 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.5 t-20 -159.84 -57.72 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.565 1.166 . . . . 73.24 109.28 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.5 pm0 -74.54 -29.64 61.45 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.483 1.114 . . . . 71.54 110.259 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.3 tt0 -68.03 -37.62 81.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 75.4 110.308 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -58.09 -31.69 67.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 72.25 110.246 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -73.08 -36.25 66.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 52.44 109.252 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.78 -36.68 80.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 72.43 109.257 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.63 -42.54 71.36 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 64.03 110.286 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.447 HD13 ' O ' ' A' ' 27' ' ' LEU . 0.3 OUTLIER -68.96 -31.25 69.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.115 . . . . 52.25 109.217 -179.95 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 28' ' ' ASP . . . . . 0.418 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 15.8 t70 -58.99 -42.2 89.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.423 1.077 . . . . 74.21 109.275 -179.941 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.34 -33.18 63.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.434 1.084 . . . . 61.01 109.315 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.52 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 19.2 t90 -61.25 -20.81 63.26 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.934 -1.136 . . . . 70.33 107.934 -179.919 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.418 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -59.74 -29.32 68.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 70.13 109.258 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 25.1 t -53.82 -32.75 53.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 44.31 109.96 -179.943 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.404 HD13 ' CE2' ' A' ' 30' ' ' TRP . 0.2 OUTLIER -54.89 -39.55 68.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 63.52 109.297 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 38.0 m95 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.149 . . . . 73.13 108.022 179.993 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 3.0 pt . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.33 -0.618 . . . . 54.23 109.33 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -54.7 -44.61 80.0 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.395 1.06 . . . . 71.43 110.973 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -75.83 -47.53 25.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 0.784 . . . . 70.43 109.244 -179.925 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -54.78 -29.22 53.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 65.33 109.29 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 42.7 t80 -48.84 -38.76 23.26 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 74.14 111.016 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.3 mt -70.22 -44.21 69.07 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.502 1.126 . . . . 75.32 109.346 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.64 -26.25 71.92 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.443 1.09 . . . . 73.41 111.008 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 12.5 t80 -76.67 -45.42 29.8 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 0.734 . . . . 74.44 111.073 179.911 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.662 ' O ' HD12 ' A' ' 10' ' ' LEU . 0.1 OUTLIER -69.42 -31.91 70.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 73.02 109.363 179.924 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -49.53 -34.72 20.59 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.456 1.098 . . . . 53.31 110.966 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.29 -37.89 84.82 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.49 0.759 . . . . 60.35 109.274 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -69.95 -23.91 63.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 64.02 109.313 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -63.49 -59.96 8.1 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.535 1.147 . . . . 72.12 110.986 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 50.6 p -57.31 -36.18 70.79 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.448 0.734 . . . . 64.43 109.968 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -52.23 -67.78 0.22 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 73.41 109.259 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.432 1.083 . . . . 71.55 109.336 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 21' ' ' GLU . 4.5 mttt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.305 -0.628 . . . . 73.45 109.305 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.424 ' N ' ' ND2' ' A' ' 20' ' ' ASN . 0.1 OUTLIER -38.89 98.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 72.3 109.312 -179.953 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 19' ' ' LYS . 15.2 mt-10 -56.64 -28.26 60.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 75.15 110.265 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 3.0 tm0? -55.1 -51.17 67.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 71.23 110.258 -179.939 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -57.25 -32.12 66.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 64.52 110.304 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -72.52 -35.53 68.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.419 1.074 . . . . 73.14 109.309 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -71.57 -27.87 63.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 70.32 109.41 179.899 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -64.01 -34.91 79.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.122 . . . . 64.4 110.348 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.32 -31.3 72.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 70.54 109.295 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 28' ' ' ASP . . . . . 0.541 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 9.8 t70 -56.52 -47.75 78.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 43.1 109.283 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.6 mmmm -69.92 -35.15 74.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 75.42 109.304 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.468 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.3 t90 -66.64 -26.32 67.0 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 74.42 108.03 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.541 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -55.06 -29.5 57.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 73.02 109.314 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 7.4 t -53.08 -32.75 48.76 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.531 1.144 . . . . 60.32 110.034 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.445 HD13 ' CE2' ' A' ' 30' ' ' TRP . 0.2 OUTLIER -54.88 -48.18 73.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 62.43 109.301 179.949 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 32.8 m95 . . . . . 0 C--N 1.325 -0.492 0 N-CA-C 107.955 -1.128 . . . . 72.42 107.955 -179.986 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.8 pp . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.322 -0.622 . . . . 71.41 109.322 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -103.98 10.0 51.47 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.594 1.184 . . . . 73.23 110.981 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -70.0 -26.6 64.15 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.409 0.711 . . . . 70.55 109.276 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 6.3 tp -67.17 -28.7 68.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.376 1.048 . . . . 72.52 109.266 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 8.1 t80 -74.46 -35.12 63.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.517 1.136 . . . . 71.31 111.0 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 7.9 mp -53.06 -30.65 37.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 72.11 109.26 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.84 -32.17 57.3 Favored Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.405 1.065 . . . . 70.14 111.078 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 63.9 t80 -76.62 -54.51 6.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.433 0.726 . . . . 72.22 111.041 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.661 HD12 ' C ' ' A' ' 10' ' ' LEU . 0.3 OUTLIER -64.11 -37.13 86.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 72.34 109.227 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -56.93 -53.19 46.24 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.451 1.095 . . . . 72.24 110.974 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.31 -42.95 92.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 0.745 . . . . 72.41 109.396 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.1 -42.68 86.2 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 54.41 109.328 179.94 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -63.12 -57.43 15.62 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.427 1.079 . . . . 71.21 110.996 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 21.2 t -47.9 -59.53 3.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 0.754 . . . . 70.44 109.994 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -48.86 -72.5 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 60.12 109.246 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 74.11 109.333 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 15.8 mtmt . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.267 -0.642 . . . . 71.43 109.267 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -123.71 129.44 51.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.138 . . . . 71.02 109.344 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 24.3 pt-20 -74.81 -36.86 62.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 61.12 110.244 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.31 -34.98 72.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 71.42 110.315 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 64.8 mt-10 -69.17 -33.95 74.19 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 71.35 110.203 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -75.31 -35.72 61.21 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.506 1.129 . . . . 53.31 109.291 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.46 -32.35 68.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 72.32 109.364 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 18.6 tp10 -61.05 -37.04 81.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 64.5 110.333 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.442 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.3 OUTLIER -59.9 -33.85 72.41 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.472 1.108 . . . . 61.42 109.31 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 28' ' ' ASP . . . . . 0.414 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 9.1 t0 -57.56 -42.93 84.02 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.44 1.087 . . . . 70.14 109.299 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.0 ttmm -74.79 -29.27 61.05 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.501 1.125 . . . . 65.31 109.232 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.603 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.9 t90 -70.64 -20.28 62.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 71.35 108.0 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.414 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -53.77 -31.0 47.08 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 41.31 109.293 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 37.4 t -52.49 -32.26 39.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.095 . . . . 65.54 109.978 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.663 ' O ' HD13 ' A' ' 33' ' ' LEU . 0.6 OUTLIER -52.41 -52.49 53.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 71.32 109.297 179.948 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 44.4 m95 . . . . . 0 C--N 1.325 -0.464 0 N-CA-C 107.962 -1.125 . . . . 74.14 107.962 -179.951 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 19.7 pt . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.365 -0.605 . . . . 72.41 109.365 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -70.49 -28.04 71.72 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.54 1.15 . . . . 62.32 111.009 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -83.16 -13.48 55.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 0.784 . . . . 72.13 109.361 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 7.6 tp -70.86 -44.27 66.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 74.15 109.332 179.925 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.451 ' C ' ' CD1' ' A' ' 6' ' ' PHE . 0.8 OUTLIER -83.33 -32.97 26.01 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 71.44 111.083 179.964 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.537 ' O ' HD23 ' A' ' 7' ' ' LEU . 8.9 tt -68.16 -30.9 70.12 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.426 1.079 . . . . 41.21 109.316 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.67 -38.59 42.77 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.569 1.168 . . . . 73.11 111.007 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -68.17 -50.32 55.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 0.733 . . . . 73.21 110.993 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.02 -35.54 61.95 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.411 1.069 . . . . 74.31 109.259 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -54.39 -33.03 52.76 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.548 1.155 . . . . 63.1 111.026 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.52 -42.06 77.79 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 0.764 . . . . 75.15 109.29 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -70.34 -32.95 70.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 72.01 109.235 -179.933 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -51.62 -56.92 13.46 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.469 1.106 . . . . 53.04 110.976 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -53.52 -46.82 70.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.44 0.73 . . . . 73.41 109.93 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 3.1 mmmp? -52.68 -63.73 1.05 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 65.24 109.322 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.1 mptp? . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 73.24 109.333 179.983 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 19' ' ' LYS . . . . . 0.409 ' O ' ' N ' ' A' ' 22' ' ' GLN . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.274 -0.639 . . . . 74.12 109.274 . . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 11.3 m120 -46.5 -53.99 10.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.42 1.075 . . . . 61.11 109.286 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.1 tt0 -57.79 -27.92 63.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.547 1.154 . . . . 72.25 110.272 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.409 ' N ' ' O ' ' A' ' 19' ' ' LYS . 1.6 tt0 -65.44 -34.53 78.5 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.554 1.159 . . . . 62.35 110.315 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.8 mm-40 -60.69 -31.09 70.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 70.4 110.337 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.446 HD22 ' HA ' ' A' ' 24' ' ' LEU . 2.2 tm? -75.67 -34.8 60.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 72.22 109.293 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -73.47 -29.4 62.5 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.127 . . . . 63.33 109.289 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 10.4 tt0 -56.99 -40.06 75.84 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.567 1.167 . . . . 72.14 110.273 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.85 -32.56 73.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.432 1.082 . . . . 62.53 109.273 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 28' ' ' ASP . . . . . 0.468 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 1.2 t70 -58.35 -46.78 85.61 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.498 1.124 . . . . 65.54 109.275 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.1 pttt -72.75 -29.29 63.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 54.11 109.306 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.592 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.4 t90 -72.05 -20.33 61.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.587 1.179 . . . . 73.52 108.041 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.468 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -53.87 -31.04 48.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.562 1.164 . . . . 75.44 109.281 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 73.1 p -52.4 -32.25 37.99 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.145 . . . . 60.24 109.98 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.663 ' O ' HD13 ' A' ' 33' ' ' LEU . 0.6 OUTLIER -52.5 -52.48 54.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.106 . . . . 35.1 109.293 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 41.4 m95 . . . . . 0 C--N 1.325 -0.499 0 N-CA-C 107.992 -1.114 . . . . 73.25 107.992 -179.975 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.5 pp . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.318 -0.623 . . . . 71.13 109.318 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -87.89 10.25 71.12 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.53 1.144 . . . . 52.43 111.0 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -84.32 -8.02 59.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 0.745 . . . . 74.04 109.259 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.416 HD22 ' HA ' ' A' ' 5' ' ' LEU . 0.4 OUTLIER -62.71 -50.34 71.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 64.2 109.244 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -54.53 -38.46 66.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 73.53 111.079 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.95 -30.25 58.5 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.544 1.152 . . . . 70.45 109.335 179.943 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -73.71 -40.62 45.22 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.525 1.14 . . . . 33.42 110.949 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -57.21 -52.89 63.48 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 0.766 . . . . 75.14 111.037 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 12.6 mt -73.22 -42.45 62.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 75.2 109.32 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -57.02 -26.6 55.9 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.48 1.113 . . . . 71.34 111.072 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -60.05 -46.91 87.96 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.52 0.776 . . . . 71.34 109.327 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.6 -26.49 63.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 64.41 109.294 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.87 -56.15 13.96 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.517 1.136 . . . . 52.23 111.007 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.4 t -57.77 -17.49 15.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 0.767 . . . . 41.32 110.02 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.9 mmtm -79.92 -75.44 0.26 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.425 1.078 . . . . 72.04 109.314 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.429 1.081 . . . . 73.15 109.295 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 19' ' ' LYS . . . . . 0.431 ' O ' ' ND2' ' A' ' 20' ' ' ASN . 12.2 mtpt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.337 -0.616 . . . . 73.54 109.337 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.431 ' ND2' ' O ' ' A' ' 19' ' ' LYS . 0.2 OUTLIER 178.8 129.32 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 75.35 109.237 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.2 mt-10 -73.89 -35.88 64.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.086 . . . . 72.34 110.266 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' GLN . . . . . 0.485 ' CA ' ' OE1' ' A' ' 22' ' ' GLN . 0.0 OUTLIER -55.29 -41.16 71.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 65.11 110.284 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 70.8 mt-10 -58.85 -32.75 69.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 72.11 110.252 -179.925 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.96 -43.51 62.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.504 1.127 . . . . 75.35 109.315 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 2.8 tp -66.47 -29.06 69.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.472 1.107 . . . . 74.32 109.262 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 8.0 tt0 -57.51 -34.17 68.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 64.5 110.351 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.42 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.3 OUTLIER -67.2 -30.99 71.08 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.542 1.151 . . . . 75.31 109.302 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 4.5 t70 -57.21 -53.38 58.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 74.2 109.292 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.21 -29.8 67.84 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 71.44 109.337 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.6 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 13.0 t90 -58.9 -20.35 50.72 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.005 -1.109 . . . . 73.31 108.005 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.67 -31.14 46.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 74.21 109.321 179.925 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.38 -32.22 37.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 63.13 110.056 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.658 ' O ' HD13 ' A' ' 33' ' ' LEU . 0.6 OUTLIER -52.57 -52.4 55.2 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.107 . . . . 61.4 109.262 -179.965 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 73.2 m95 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 74.11 107.984 -179.984 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.252 -0.647 . . . . 75.11 109.252 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -87.76 16.84 48.68 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.453 1.096 . . . . 61.01 111.02 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -71.76 -34.69 69.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.527 0.781 . . . . 60.13 109.352 179.931 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -51.32 -43.57 61.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 54.11 109.247 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -58.84 -43.59 90.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 54.41 111.044 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.489 ' O ' ' CD1' ' A' ' 10' ' ' LEU . 0.2 OUTLIER -59.26 -29.71 67.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.095 . . . . 70.2 109.278 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -84.86 -22.1 53.93 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.597 1.186 . . . . 63.54 110.979 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -76.44 -52.3 10.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 0.79 . . . . 75.44 110.93 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 1.029 HD13 ' N ' ' A' ' 11' ' ' GLY . 0.0 OUTLIER -66.66 -23.15 66.11 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.565 1.166 . . . . 53.43 109.346 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 11' ' ' GLY . . . . . 1.029 ' N ' HD13 ' A' ' 10' ' ' LEU . . . -56.77 -49.62 69.28 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.465 1.103 . . . . 52.43 110.98 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.43 -44.02 68.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 0.745 . . . . 63.22 109.331 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -66.43 -31.48 72.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.149 . . . . 73.21 109.324 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -64.31 -59.9 7.79 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.529 1.143 . . . . 60.12 111.011 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -48.8 -52.02 26.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 0.744 . . . . 74.11 110.006 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 2.3 tppp? -45.82 -67.42 0.28 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.417 1.073 . . . . 72.35 109.349 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 10.4 mmtp . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.545 1.153 . . . . 74.52 109.326 179.951 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.268 -0.641 . . . . 70.41 109.268 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -141.0 117.33 10.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.099 . . . . 74.51 109.297 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -70.11 -33.99 72.54 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.576 1.172 . . . . 74.04 110.307 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -58.31 -42.06 85.85 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.545 1.153 . . . . 64.33 110.316 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 11.5 mt-10 -54.49 -31.91 56.85 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.512 1.132 . . . . 54.24 110.301 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 10.8 tp -74.86 -37.43 62.2 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.558 1.161 . . . . 64.12 109.339 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.6 tp -68.57 -26.98 65.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 75.24 109.287 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -58.13 -46.51 85.49 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 54.52 110.241 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.483 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -55.05 -35.38 64.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 74.23 109.348 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 28' ' ' ASP . . . . . 0.472 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 11.9 t0 -56.05 -37.52 69.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 54.53 109.29 -179.944 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.87 -33.47 62.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 73.34 109.275 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.589 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.8 t90 -74.65 -20.26 59.95 Favored 'General case' 0 C--N 1.326 -0.445 0 N-CA-C 108.022 -1.103 . . . . 75.42 108.022 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.472 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -53.55 -33.14 53.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.115 . . . . 73.14 109.281 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 45.5 t -52.39 -32.11 37.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.08 . . . . 71.14 110.023 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.569 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -52.58 -50.11 63.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.118 . . . . 63.32 109.18 -179.944 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 31.2 m95 . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.558 1.161 . . . . 74.23 107.933 -179.958 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.29 -0.633 . . . . 44.51 109.29 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.41 1.41 43.1 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.551 1.157 . . . . 44.42 110.99 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -76.12 -37.08 58.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 0.792 . . . . 70.24 109.322 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 13.1 tp -48.76 -51.96 26.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 62.21 109.327 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -58.34 -32.01 68.12 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.508 1.13 . . . . 74.13 111.037 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -64.35 -36.02 82.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 75.1 109.338 179.941 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -63.2 -51.62 53.58 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.533 1.146 . . . . 34.2 110.968 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -56.32 -50.69 70.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 0.779 . . . . 75.45 111.023 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.641 ' O ' HD12 ' A' ' 10' ' ' LEU . 0.1 OUTLIER -67.65 -30.94 70.63 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.448 1.092 . . . . 72.31 109.281 -179.964 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -54.18 -45.27 73.89 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.547 1.154 . . . . 70.11 111.026 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.75 -42.59 68.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 0.728 . . . . 64.21 109.348 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.27 -23.44 67.42 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.465 1.103 . . . . 73.15 109.229 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.28 -59.24 5.07 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.533 1.145 . . . . 55.13 110.968 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 3.0 t -57.93 -41.97 83.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.459 0.741 . . . . 72.41 109.986 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.9 tmtt? -45.51 -70.49 0.1 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.155 . . . . 60.32 109.349 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 7.3 tptt . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.547 1.155 . . . . 72.31 109.275 179.988 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 8.1 mtpt . . . . . 0 N--CA 1.454 -0.257 0 N-CA-C 109.263 -0.643 . . . . 72.32 109.263 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -122.0 -167.42 1.54 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 63.23 109.31 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 16.1 tt0 -65.59 -26.82 68.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 71.35 110.285 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 42.9 tt0 -61.38 -54.5 42.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 73.42 110.363 179.948 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -56.2 -31.83 63.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 71.13 110.31 179.935 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 10.0 tp -72.58 -37.92 68.04 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.508 1.13 . . . . 72.41 109.26 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -68.14 -33.06 73.78 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.467 1.104 . . . . 65.05 109.293 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -61.89 -32.05 72.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 74.41 110.345 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.501 HD13 ' O ' ' A' ' 27' ' ' LEU . 0.3 OUTLIER -72.05 -32.22 66.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.635 1.21 . . . . 71.33 109.306 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 28' ' ' ASP . . . . . 0.434 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 0.0 OUTLIER -58.63 -38.8 78.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 61.34 109.265 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 7.4 tttp -74.81 -29.19 61.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 74.51 109.253 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.591 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.9 t90 -73.38 -20.29 60.79 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.93 -1.137 . . . . 73.1 107.93 -179.925 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.434 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -53.53 -33.09 53.27 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.541 1.151 . . . . 70.4 109.274 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.46 -32.17 38.38 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 74.21 109.975 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.567 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -52.48 -50.16 63.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.145 . . . . 74.03 109.33 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 66.1 m95 . . . . . 0 C--N 1.325 -0.457 0 N-CA-C 107.993 -1.114 . . . . 74.44 107.993 179.95 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.366 -0.605 . . . . 72.34 109.366 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -83.78 4.04 83.61 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.53 1.144 . . . . 62.3 111.013 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -86.71 -11.19 51.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 0.788 . . . . 64.51 109.257 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.3 mp -71.49 -46.79 58.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.164 . . . . 73.53 109.323 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.559 ' CG ' ' N ' ' A' ' 7' ' ' LEU . 0.1 OUTLIER -79.96 -43.73 21.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 72.34 111.029 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.618 HD13 ' O ' ' A' ' 7' ' ' LEU . 1.3 tm? -59.88 -39.7 86.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.14 . . . . 64.11 109.3 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.0 -45.94 60.99 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.448 1.092 . . . . 63.3 111.011 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -48.36 -44.26 34.38 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 0.748 . . . . 62.41 110.967 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -76.46 -34.22 58.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 65.14 109.295 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -52.49 -27.16 25.13 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.529 1.143 . . . . 72.54 111.014 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -74.0 -42.33 60.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 0.751 . . . . 55.11 109.295 179.926 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -61.57 -26.08 67.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.477 1.111 . . . . 74.14 109.246 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -65.9 -57.94 9.96 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.553 1.158 . . . . 44.43 111.013 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.78 -59.19 5.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 0.761 . . . . 71.0 109.971 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 4.2 tttt -48.78 -67.45 0.27 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 74.14 109.263 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.148 . . . . 74.2 109.257 -179.936 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 35.6 mttt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.28 -0.637 . . . . 42.14 109.28 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 5.4 m-20 -139.5 -172.97 3.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.55 1.156 . . . . 63.24 109.217 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -70.97 -26.55 63.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 65.44 110.313 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -57.23 -40.61 77.92 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.462 1.101 . . . . 51.14 110.386 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 8.3 mm-40 -61.01 -33.91 74.01 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.473 1.108 . . . . 71.34 110.318 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -74.38 -33.96 63.2 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.512 1.133 . . . . 71.42 109.312 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -72.08 -28.78 63.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 62.23 109.286 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -62.47 -32.98 73.96 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 73.11 110.279 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.08 -33.43 75.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.584 1.178 . . . . 74.33 109.295 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 16.4 t70 -59.53 -43.71 93.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.563 1.164 . . . . 71.42 109.344 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 5.4 tttm -74.81 -29.17 60.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 70.45 109.281 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.593 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.8 t90 -68.99 -20.3 64.16 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 107.974 -1.121 . . . . 71.14 107.974 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.53 -33.08 53.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.609 1.193 . . . . 63.33 109.306 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 22.5 t -52.42 -32.21 38.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 63.22 109.967 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.556 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -52.48 -50.35 62.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 72.11 109.293 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 76.0 m95 . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 74.44 108.039 179.963 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.0 pt . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.257 -0.646 . . . . 73.51 109.257 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.23 17.31 48.04 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.462 1.101 . . . . 75.53 111.001 179.936 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -71.06 -7.69 48.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.457 0.739 . . . . 45.32 109.291 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -70.87 -28.85 64.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.585 1.178 . . . . 73.33 109.269 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -74.53 -42.29 59.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 73.03 111.017 179.941 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.3 tp -56.91 -45.41 82.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 75.31 109.281 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 8' ' ' GLY . . . . . 0.414 ' O ' ' N ' ' A' ' 12' ' ' ALA . . . -66.65 -37.19 92.29 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.49 1.119 . . . . 64.43 111.019 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 5.0 t80 -54.51 -47.4 73.14 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.503 0.767 . . . . 73.5 110.982 -179.916 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.95 -27.07 60.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 53.22 109.291 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -78.56 -19.96 72.56 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.441 1.088 . . . . 72.41 110.959 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' ALA . . . . . 0.414 ' N ' ' O ' ' A' ' 8' ' ' GLY . . . -68.25 -42.79 79.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 0.736 . . . . 61.33 109.283 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.98 -27.42 65.37 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.5 1.125 . . . . 21.22 109.306 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -77.26 -57.18 3.73 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.475 1.109 . . . . 50.1 110.99 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.91 -32.36 44.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 0.762 . . . . 71.33 109.96 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.17 -59.69 3.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 62.12 109.307 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.439 1.087 . . . . 53.11 109.297 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.273 -0.64 . . . . 54.44 109.273 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -141.44 143.52 33.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 72.04 109.271 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -56.8 -34.35 67.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.107 . . . . 63.12 110.272 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -54.42 -42.56 70.65 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 74.53 110.306 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -57.79 -32.08 67.19 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.571 1.169 . . . . 53.51 110.272 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.9 tt -75.38 -37.28 60.66 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.473 1.108 . . . . 72.24 109.303 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -69.72 -28.63 65.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 70.45 109.274 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -59.0 -36.89 75.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 73.11 110.339 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.9 -31.08 69.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 74.41 109.315 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 28' ' ' ASP . . . . . 0.445 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 10.5 t0 -57.65 -46.78 83.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.434 1.084 . . . . 72.32 109.309 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 41.8 tttt -74.71 -35.05 62.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 65.02 109.309 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.593 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.8 t90 -64.29 -20.33 66.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 71.14 107.985 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 31' ' ' ALA . . . . . 0.445 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -53.56 -33.16 53.71 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 74.51 109.222 -179.934 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 3.8 m -52.36 -32.19 37.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 63.35 110.026 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.562 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -52.46 -50.59 62.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 74.22 109.352 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 31.2 m95 . . . . . 0 C--N 1.325 -0.457 0 N-CA-C 107.983 -1.117 . . . . 75.12 107.983 179.981 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 N-CA-C 110.989 -0.844 . . . . 72.32 110.989 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.4 pt -83.69 -38.47 14.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.499 0.764 . . . . 73.41 109.35 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -68.96 -12.37 64.92 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.519 1.137 . . . . 53.44 110.989 179.92 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -78.97 -25.35 43.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 0.791 . . . . 74.21 109.288 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -68.47 -35.19 77.2 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.521 1.138 . . . . 62.03 109.332 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -63.75 -48.65 76.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 71.14 111.019 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -60.85 -30.87 70.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 71.21 109.276 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -63.66 -31.36 80.51 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.548 1.155 . . . . 60.33 111.04 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 8.5 t80 -70.28 -52.55 22.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 0.78 . . . . 62.0 110.948 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.439 ' N ' HD23 ' A' ' 10' ' ' LEU . 6.2 mt -65.25 -31.2 72.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.421 1.076 . . . . 75.42 109.271 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -74.56 -41.49 35.8 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.468 1.105 . . . . 71.12 111.0 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.98 -47.77 73.45 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.489 0.758 . . . . 61.55 109.33 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -54.42 -23.92 17.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 75.24 109.342 179.928 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -70.49 -57.02 6.96 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.53 1.144 . . . . 61.52 111.019 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 37.8 m -62.29 -16.31 53.12 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.444 0.732 . . . . 73.13 110.046 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.2 tptp -84.13 -71.39 0.51 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 63.33 109.306 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.462 1.101 . . . . 74.34 109.299 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ACA . . . . . 0.459 ' C1 ' ' CB ' ' A' ' 22' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.1 tttt . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.303 -0.629 . . . . 74.25 109.303 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -78.22 -56.53 4.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 54.55 109.261 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.8 tt0 -55.24 -27.52 46.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 71.33 110.307 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.459 ' CB ' ' C1 ' ' A' ' 18' ' ' ACA . 1.2 tm0? -69.7 -45.15 68.9 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.556 1.16 . . . . 63.33 110.272 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 43.3 mt-10 -64.22 -34.41 78.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.403 1.064 . . . . 74.13 110.256 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.94 -40.31 60.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.105 . . . . 71.12 109.307 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -69.74 -26.95 64.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 74.35 109.286 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 23.0 tt0 -58.54 -41.86 86.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.407 1.067 . . . . 63.43 110.239 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.46 HD13 ' O ' ' A' ' 27' ' ' LEU . 0.4 OUTLIER -59.87 -33.51 71.92 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 72.44 109.317 -179.958 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -56.21 -40.22 73.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 74.25 109.331 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.9 ttmt -74.03 -29.36 61.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 75.54 109.295 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.437 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 7.6 t90 -70.1 -30.42 67.63 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.007 -1.108 . . . . 73.33 108.007 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.12 -30.93 50.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 62.12 109.259 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 23.2 m -52.79 -32.59 44.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.443 1.089 . . . . 65.5 109.964 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.79 -46.61 71.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.453 1.096 . . . . 74.12 109.27 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 37.7 m95 -51.06 -53.93 29.4 Favored 'General case' 0 C--N 1.326 -0.432 0 N-CA-C 108.021 -1.103 . . . . 73.13 108.021 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.085 . . . . 75.31 109.291 179.986 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 N-CA-C 111.039 -0.824 . . . . 52.12 111.039 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.7 pt -76.1 -12.2 14.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.509 0.77 . . . . 61.11 109.272 -179.925 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.79 -12.39 28.2 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.505 1.128 . . . . 74.12 111.044 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.19 -17.4 40.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 0.759 . . . . 73.32 109.338 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 10.2 mt -71.57 -36.95 71.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 75.31 109.276 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.635 ' CZ ' HD22 ' A' ' 7' ' ' LEU . 0.0 OUTLIER -82.24 -33.49 29.23 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.501 1.125 . . . . 65.41 110.988 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.635 HD22 ' CZ ' ' A' ' 6' ' ' PHE . 0.3 OUTLIER -57.74 -29.81 65.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 74.53 109.345 -179.941 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -85.61 -22.49 50.26 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.508 1.13 . . . . 74.44 111.049 179.913 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -76.7 -54.78 6.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 0.744 . . . . 73.15 111.015 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 1.01 HD13 ' N ' ' A' ' 11' ' ' GLY . 0.0 OUTLIER -61.58 -23.11 65.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 64.33 109.318 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 11' ' ' GLY . . . . . 1.01 ' N ' HD13 ' A' ' 10' ' ' LEU . . . -68.22 -33.95 79.42 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.539 1.149 . . . . 52.14 111.034 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.16 -42.87 73.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 0.746 . . . . 62.23 109.236 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.3 -23.37 67.27 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.46 1.1 . . . . 74.22 109.283 -179.919 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -80.37 -56.3 3.23 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.482 1.114 . . . . 63.3 110.953 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 6.4 p -63.99 -14.77 56.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.454 0.738 . . . . 72.12 109.917 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.38 -57.02 7.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 73.13 109.345 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 4.4 tptt . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 74.21 109.305 179.994 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.3 mptt . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.32 -0.622 . . . . 61.3 109.32 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 4.4 m120 -49.52 111.97 0.58 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 52.42 109.316 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -56.58 -27.97 59.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.438 1.086 . . . . 72.42 110.223 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.5 tt0 -51.71 -46.1 63.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 63.12 110.267 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 7.1 mt-10 -53.67 -32.26 50.92 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.113 . . . . 63.35 110.388 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.16 -38.23 72.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 71.41 109.225 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.68 -28.92 68.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.437 1.086 . . . . 71.03 109.246 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -58.4 -35.87 72.69 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.534 1.146 . . . . 71.35 110.285 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.418 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -68.12 -31.32 70.83 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.553 1.158 . . . . 71.55 109.26 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 28' ' ' ASP . . . . . 0.694 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 5.9 t70 -58.04 -49.47 76.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.585 1.178 . . . . 71.34 109.329 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.46 -38.06 89.7 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 1.112 . . . . 74.45 109.288 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.59 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 10.8 t90 -63.78 -22.5 66.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 74.22 107.974 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.694 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -59.83 -29.07 68.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 35.32 109.304 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 54.8 m -53.17 -33.24 51.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.435 1.084 . . . . 74.34 110.008 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.44 HD13 ' CZ2' ' A' ' 30' ' ' TRP . 0.4 OUTLIER -53.11 -42.94 66.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.103 . . . . 64.33 109.275 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.461 ' O ' ' CB ' ' A' ' 35' ' ' ASN . 34.4 m95 -59.24 -38.23 79.49 Favored 'General case' 0 C--N 1.326 -0.44 0 N-CA-C 107.979 -1.119 . . . . 73.33 107.979 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.461 ' CB ' ' O ' ' A' ' 34' ' ' TRP . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 62.1 109.271 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.015 0 N-CA-C 110.979 -0.848 . . . . 73.32 110.979 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.3 tt -112.11 -38.44 3.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.553 0.796 . . . . 50.22 109.293 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -79.59 -8.47 87.71 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.519 1.137 . . . . 70.44 110.974 -179.929 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -76.51 -19.45 57.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.435 0.726 . . . . 72.12 109.205 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.0 mp -54.35 -29.22 47.52 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.498 1.124 . . . . 71.13 109.223 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.2 m-85 -86.45 -47.56 9.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 71.32 111.035 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.403 ' O ' ' N ' ' A' ' 11' ' ' GLY . 2.8 mp -52.74 -37.08 58.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.099 . . . . 75.03 109.299 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.89 -53.49 22.94 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.479 1.112 . . . . 75.01 110.991 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 13.9 m-30 -51.65 -51.34 56.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.437 0.728 . . . . 74.34 111.02 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.6 mt -76.09 -24.02 55.0 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 62.4 109.279 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' GLY . . . . . 0.403 ' N ' ' O ' ' A' ' 7' ' ' LEU . . . -60.56 -31.76 75.88 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.5 1.125 . . . . 63.23 111.048 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.14 -46.96 75.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 0.762 . . . . 75.44 109.305 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -69.57 -25.87 64.2 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.543 1.152 . . . . 72.54 109.26 -179.904 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -60.68 -60.25 8.8 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.558 1.161 . . . . 24.44 111.028 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 68.0 m -54.11 -42.33 69.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 0.779 . . . . 63.33 110.008 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -52.04 -69.23 0.12 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.436 1.085 . . . . 61.13 109.33 179.939 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 3.6 mmtp . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.454 1.096 . . . . 73.44 109.244 -179.99 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 19.6 mmmt . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.346 -0.613 . . . . 62.14 109.346 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -159.46 169.38 24.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 60.34 109.289 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -69.39 -46.03 67.86 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.557 1.161 . . . . 74.21 110.326 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 11.5 tt0 -58.11 -44.55 87.74 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.429 1.081 . . . . 74.44 110.269 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -55.24 -33.66 63.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 73.34 110.311 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.3 tt -72.21 -39.65 68.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 75.22 109.284 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.41 -28.43 69.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 75.14 109.294 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -58.05 -43.14 86.71 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.536 1.147 . . . . 62.23 110.266 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.546 HD13 ' O ' ' A' ' 27' ' ' LEU . 0.3 OUTLIER -64.3 -36.11 83.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 74.55 109.303 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 28' ' ' ASP . . . . . 0.404 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 6.4 t0 -56.57 -39.73 73.99 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.584 1.177 . . . . 73.31 109.199 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 20.0 mtpt -74.72 -37.13 62.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 74.23 109.273 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.573 ' CE2' HD13 ' A' ' 33' ' ' LEU . 31.5 t90 -58.45 -19.79 39.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 74.04 108.067 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.404 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -54.84 -29.33 54.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 32.21 109.271 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -53.21 -32.93 50.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.435 1.084 . . . . 65.42 110.018 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.573 HD13 ' CE2' ' A' ' 30' ' ' TRP . 0.2 OUTLIER -53.6 -47.47 70.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.156 . . . . 74.15 109.363 179.95 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 49.2 m95 -51.93 -53.48 40.64 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.57 1.169 . . . . 62.44 108.009 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 60.31 109.333 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 N-CA-C 110.937 -0.865 . . . . 34.32 110.937 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -87.44 -30.34 5.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.454 0.738 . . . . 63.44 109.243 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -82.56 -25.55 50.12 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.508 1.13 . . . . 72.11 110.936 -179.937 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -70.13 -50.13 43.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 0.757 . . . . 74.12 109.28 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -66.41 -38.95 88.6 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.5 1.125 . . . . 70.14 109.295 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -46.0 -43.36 14.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.433 1.083 . . . . 73.33 110.982 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -57.43 -42.67 82.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 70.34 109.302 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -55.65 -54.95 31.32 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.447 1.092 . . . . 70.23 111.013 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 25.7 m-85 -63.38 -27.47 69.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 0.802 . . . . 73.2 110.987 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.712 ' O ' HD12 ' A' ' 10' ' ' LEU . 0.1 OUTLIER -64.94 -35.52 81.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 62.1 109.322 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -49.28 -31.64 12.9 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.491 1.12 . . . . 64.11 110.965 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -74.73 -43.24 56.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 0.766 . . . . 74.2 109.259 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -60.36 -27.53 67.46 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 73.43 109.349 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -73.81 -57.95 4.68 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.488 1.118 . . . . 65.35 110.986 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 68.6 m -53.51 -20.96 5.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.49 0.759 . . . . 73.13 110.044 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -78.32 -61.48 1.99 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 73.45 109.306 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 75.12 109.34 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 7.0 mtmt . . . . . 0 N--CA 1.452 -0.36 0 N-CA-C 109.308 -0.627 . . . . 73.54 109.308 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 3.9 m-20 175.39 145.51 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 70.34 109.355 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -57.85 -40.44 80.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.438 1.087 . . . . 75.4 110.296 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -59.93 -45.61 92.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 51.52 110.281 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -59.25 -31.49 69.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 74.21 110.295 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.597 ' C ' HD23 ' A' ' 24' ' ' LEU . 2.8 tt -75.27 -37.84 60.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.57 1.169 . . . . 72.05 109.275 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.48 -29.07 69.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 74.04 109.321 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -55.17 -52.81 62.14 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.486 1.116 . . . . 64.41 110.288 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.496 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -56.08 -31.0 62.82 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.135 . . . . 74.2 109.365 179.949 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 28' ' ' ASP . . . . . 0.412 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 1.0 OUTLIER -58.92 -46.0 89.01 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.417 1.073 . . . . 74.43 109.254 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 7.8 mmtp -74.73 -33.27 62.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.433 1.083 . . . . 74.14 109.34 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.523 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 8.4 t90 -61.61 -25.61 67.46 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 107.977 -1.12 . . . . 73.31 107.977 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.412 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -59.25 -28.55 66.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 54.05 109.233 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 48.6 m -53.23 -33.1 51.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 70.11 110.023 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.15 -39.3 66.4 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.519 1.137 . . . . 73.44 109.295 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 57.7 m95 -63.81 -41.79 97.82 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.995 -1.113 . . . . 71.41 107.995 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 28.0 m-80 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 74.43 109.345 -179.997 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.987 0 N-CA-C 111.036 -0.826 . . . . 23.33 111.036 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.4 pt -111.17 32.81 1.02 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.548 0.793 . . . . 71.03 109.333 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -71.51 -16.95 75.99 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.505 1.128 . . . . 41.31 110.974 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -53.2 -41.19 65.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 0.739 . . . . 74.2 109.297 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.9 mt -63.23 -40.63 98.0 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.116 . . . . 73.11 109.324 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.4 t80 -45.94 -32.63 2.82 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.082 . . . . 73.02 110.994 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.98 -42.36 89.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.586 1.179 . . . . 70.42 109.31 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -55.74 -28.83 53.24 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.523 1.139 . . . . 71.21 110.967 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -59.67 -55.86 29.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 0.765 . . . . 65.23 110.988 -179.923 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.96 -38.44 86.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.557 1.161 . . . . 52.24 109.273 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -54.96 -49.82 61.02 Favored Glycine 0 CA--C 1.531 1.089 0 O-C-N 124.459 1.099 . . . . 51.52 110.925 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -66.68 -38.73 87.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.571 0.807 . . . . 74.11 109.307 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.97 -29.01 69.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.569 1.168 . . . . 72.14 109.316 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.97 -56.9 10.64 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.482 1.114 . . . . 70.34 110.987 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.8 t -48.36 -42.16 30.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 0.742 . . . . 72.14 109.976 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 22.8 mtpt -69.05 -74.55 0.13 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 73.51 109.282 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 65.41 109.396 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 8.2 mtmt . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 109.242 -0.651 . . . . 70.24 109.242 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -135.97 126.77 27.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 64.44 109.3 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -64.06 -31.82 73.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 72.32 110.321 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 7.2 mt-30 -64.56 -54.72 27.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 74.42 110.318 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -54.91 -33.15 61.8 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 71.4 110.33 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.61 -37.49 62.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 32.51 109.278 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -72.08 -26.62 62.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.162 . . . . 74.25 109.276 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 18.6 tt0 -58.99 -40.04 83.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 72.44 110.257 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.35 -33.14 74.13 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.526 1.141 . . . . 75.34 109.325 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' ASP . . . . . 0.411 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 35.8 t0 -56.42 -45.93 80.48 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 1.152 . . . . 74.24 109.335 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.5 mtpm? -74.78 -32.46 62.03 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.469 1.106 . . . . 75.22 109.244 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.528 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 10.3 t90 -63.91 -25.73 68.28 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.132 . . . . 75.2 107.968 -179.911 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.411 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -56.78 -30.25 63.47 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.556 1.16 . . . . 55.12 109.254 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 5.5 t -53.08 -32.48 47.3 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.508 1.13 . . . . 72.1 109.983 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.27 -44.92 68.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.586 1.179 . . . . 61.32 109.292 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.6 m95 -49.38 -40.03 34.49 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.006 -1.109 . . . . 73.32 108.006 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 1.4 m120 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 73.22 109.356 179.986 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.977 0 N-CA-C 111.035 -0.826 . . . . 32.24 111.035 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.2 tt -83.02 77.14 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.523 0.778 . . . . 55.23 109.279 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -95.0 14.87 64.58 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.495 1.122 . . . . 62.45 110.981 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -75.37 -22.1 57.79 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.532 0.783 . . . . 71.32 109.283 -179.927 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -61.63 -44.56 96.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.564 1.165 . . . . 63.22 109.268 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.46 ' CD2' ' C ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -68.22 -33.27 74.1 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.451 1.094 . . . . 62.13 111.02 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 16.9 tp -69.64 -33.35 72.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 71.22 109.29 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.26 -34.18 55.33 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.458 1.099 . . . . 74.54 110.987 179.944 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.408 ' O ' ' HB3' ' A' ' 12' ' ' ALA . 2.7 m-30 -65.64 -46.61 78.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 0.776 . . . . 70.12 110.966 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -68.28 -41.61 80.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 74.53 109.248 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -59.0 -24.7 58.64 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.435 1.084 . . . . 73.41 110.958 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' ALA . . . . . 0.408 ' HB3' ' O ' ' A' ' 9' ' ' PHE . . . -54.9 -44.24 73.97 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 0.778 . . . . 44.33 109.298 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -59.32 -25.36 64.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 54.02 109.27 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.91 -58.49 5.23 Favored Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.46 1.1 . . . . 63.43 110.983 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.5 t -54.04 -25.9 23.8 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.522 0.778 . . . . 64.11 110.023 179.949 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 18.1 ttpt -64.78 -58.71 5.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.567 1.167 . . . . 64.41 109.36 179.94 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 13.8 mmtp . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 74.34 109.302 -179.99 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.24 -0.652 . . . . 72.32 109.24 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -128.52 154.49 46.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 70.43 109.292 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -57.19 -49.48 75.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 74.32 110.246 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -51.99 -48.99 64.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 74.31 110.245 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 15.2 mt-10 -57.36 -32.63 66.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.149 . . . . 63.53 110.307 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.414 ' HA ' HD13 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -74.06 -41.43 61.76 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 65.35 109.24 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -65.75 -29.86 70.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.575 1.172 . . . . 74.04 109.303 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 24.8 tt0 -57.77 -43.56 85.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.162 . . . . 54.23 110.36 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.463 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -61.03 -33.16 72.84 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.107 . . . . 74.43 109.288 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 28' ' ' ASP . . . . . 0.533 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 1.5 t0 -57.03 -56.89 15.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 60.12 109.285 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.25 -34.47 77.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.435 1.084 . . . . 74.32 109.265 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.417 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 6.0 t90 -58.81 -31.68 68.66 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.52 1.138 . . . . 53.31 107.973 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.533 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -54.78 -28.41 48.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.559 1.162 . . . . 62.53 109.308 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.447 ' O ' ' N ' ' A' ' 35' ' ' ASN . 23.7 p -57.12 -32.39 66.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.619 1.199 . . . . 74.34 110.017 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -53.41 -20.98 5.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 75.14 109.266 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 45.5 m95 -95.41 28.99 2.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 74.42 107.972 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.447 ' N ' ' O ' ' A' ' 32' ' ' SER . 7.7 m120 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.154 . . . . 74.35 109.327 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 N-CA-C 110.977 -0.849 . . . . 33.41 110.977 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 10.9 tt -128.27 81.6 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.468 0.746 . . . . 75.24 109.324 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -81.63 -5.86 89.56 Favored Glycine 0 CA--C 1.532 1.119 0 O-C-N 124.563 1.164 . . . . 75.5 110.979 -179.94 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.46 -24.38 67.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.591 0.818 . . . . 53.42 109.314 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.11 -30.68 71.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 65.42 109.287 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.9 t80 -85.98 -31.52 22.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.555 1.159 . . . . 70.22 111.007 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -58.91 -45.01 91.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.112 . . . . 62.43 109.326 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -52.45 -42.82 57.78 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.521 1.138 . . . . 74.44 110.981 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.5 t80 -62.82 -54.87 32.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 0.794 . . . . 73.43 110.996 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 31.7 mt -57.55 -23.68 51.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 74.12 109.326 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -53.62 -45.84 67.33 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.493 1.12 . . . . 42.5 110.968 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -70.25 -48.94 54.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 0.764 . . . . 25.53 109.288 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.41 ' O ' ' N ' ' A' ' 17' ' ' LYS . . . -56.94 -27.18 60.77 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.118 . . . . 72.34 109.239 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -49.34 -60.04 6.58 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.547 1.154 . . . . 61.4 111.002 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.3 t -78.66 -58.38 3.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 0.765 . . . . 74.24 110.042 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 22.1 mttt -46.4 -61.36 1.83 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.146 . . . . 71.54 109.269 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.41 ' N ' ' O ' ' A' ' 13' ' ' ALA . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.552 1.157 . . . . 62.44 109.29 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 12.7 mtpt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.324 -0.621 . . . . 73.42 109.324 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER 172.32 164.5 0.11 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 64.45 109.316 179.895 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -68.71 -44.31 74.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 74.53 110.294 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -57.2 -38.39 73.61 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.516 1.135 . . . . 65.23 110.325 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -59.21 -32.21 69.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.135 . . . . 51.25 110.305 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -73.27 -42.58 62.3 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 30.33 109.284 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -63.91 -29.67 70.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.155 . . . . 50.35 109.358 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -58.89 -39.76 82.39 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.458 1.099 . . . . 73.13 110.376 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.511 HD13 ' O ' ' A' ' 27' ' ' LEU . 0.5 OUTLIER -64.74 -32.39 74.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 64.01 109.3 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -55.99 -46.02 78.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 64.43 109.298 179.944 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.3 ttmt -74.22 -30.97 62.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 75.24 109.226 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.417 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 7.5 t90 -58.56 -30.51 67.2 Favored 'General case' 0 C--N 1.324 -0.519 0 N-CA-C 107.98 -1.118 . . . . 71.25 107.98 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.8 -28.4 48.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 62.41 109.29 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.446 ' O ' ' N ' ' A' ' 35' ' ' ASN . 49.4 m -57.03 -32.42 66.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 75.22 110.008 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.21 -21.13 4.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 50.3 109.283 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 45.3 m95 -95.33 29.03 2.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 71.43 107.99 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.446 ' N ' ' O ' ' A' ' 32' ' ' SER . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.103 . . . . 64.33 109.275 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 110.929 -0.868 . . . . 70.42 110.929 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.729 HD12 ' HB3' ' A' ' 4' ' ' ALA . 14.7 pt -89.52 144.22 9.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.457 0.739 . . . . 44.51 109.269 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -83.82 -7.91 85.1 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.526 1.141 . . . . 71.32 110.989 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.729 ' HB3' HD12 ' A' ' 2' ' ' ILE . . . -62.25 -49.5 75.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 0.763 . . . . 64.4 109.346 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.412 HD13 ' HA ' ' A' ' 5' ' ' LEU . 0.0 OUTLIER -51.79 -53.45 39.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.552 1.157 . . . . 71.03 109.27 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 53.2 t80 -46.72 -41.14 14.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 74.41 111.038 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 tp -61.6 -35.62 78.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 73.14 109.354 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' GLY . . . . . 0.406 ' N ' ' O ' ' A' ' 5' ' ' LEU . . . -72.95 -60.25 3.97 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.47 1.106 . . . . 71.33 111.053 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -48.89 -50.11 36.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 0.769 . . . . 65.23 110.937 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -70.92 -30.99 67.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 74.42 109.316 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -60.55 -31.29 74.25 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.554 1.159 . . . . 64.03 110.967 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.43 -47.86 83.82 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.601 0.824 . . . . 64.51 109.329 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -61.97 -25.15 67.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 64.11 109.325 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.72 -57.09 10.45 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.553 1.158 . . . . 63.03 111.009 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -49.7 -23.04 1.56 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.604 0.826 . . . . 64.33 109.966 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.3 mmpp? -83.64 -68.92 0.67 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 62.22 109.267 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.7 tptt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 74.42 109.307 -179.999 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 4.4 mttt . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.321 -0.622 . . . . 73.51 109.321 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 5.0 m120 -146.0 -66.69 0.29 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 55.22 109.278 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -66.66 -28.81 68.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.569 1.168 . . . . 74.52 110.305 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -65.52 -49.13 70.08 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.557 1.16 . . . . 73.32 110.289 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 88.0 mt-10 -55.31 -33.54 63.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 72.14 110.3 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 3.1 tm? -73.76 -37.97 64.87 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.519 1.137 . . . . 64.41 109.335 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.48 -33.67 76.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 74.23 109.333 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -54.68 -46.34 74.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.526 1.141 . . . . 73.14 110.331 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.463 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -64.89 -32.76 74.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.137 . . . . 61.43 109.288 179.954 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 28' ' ' ASP . . . . . 0.495 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 0.3 OUTLIER -57.99 -41.93 84.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 65.43 109.315 179.952 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.12 -37.56 66.62 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.554 1.159 . . . . 75.32 109.257 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.585 ' CZ2' HD13 ' A' ' 33' ' ' LEU . 7.0 t90 -64.96 -27.23 68.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 1.158 . . . . 71.12 108.02 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.495 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -54.5 -29.88 51.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 50.22 109.27 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.65 -33.69 48.16 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.551 1.157 . . . . 71.23 109.932 -179.935 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.585 HD13 ' CZ2' ' A' ' 30' ' ' TRP . 0.3 OUTLIER -53.88 -49.65 68.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.152 . . . . 75.03 109.323 -179.989 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 58.1 m95 -49.32 -59.79 3.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 64.32 108.01 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.424 1.078 . . . . 63.41 109.273 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 111.008 -0.837 . . . . 72.32 111.008 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.569 ' O ' HD12 ' A' ' 2' ' ' ILE . 0.1 OUTLIER -123.68 -56.72 2.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.542 0.79 . . . . 74.35 109.31 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.418 ' N ' HG13 ' A' ' 2' ' ' ILE . . . -82.8 0.39 89.59 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.47 1.106 . . . . 75.32 111.028 179.944 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -85.92 -32.58 21.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 0.759 . . . . 64.13 109.24 -179.899 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -65.1 -33.11 75.25 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 74.35 109.324 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.441 ' HA ' ' CE1' ' A' ' 9' ' ' PHE . 4.0 t80 -55.21 -38.76 68.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 72.23 111.022 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -70.22 -31.71 69.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 73.44 109.29 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -55.35 -25.43 40.94 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.501 1.125 . . . . 73.33 111.049 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.441 ' CE1' ' HA ' ' A' ' 6' ' ' PHE . 12.2 m-30 -71.17 -41.48 70.32 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 0.756 . . . . 75.03 111.013 179.917 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.9 mt -76.74 -28.98 55.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 60.11 109.322 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -61.64 -21.8 60.99 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.519 1.137 . . . . 64.23 110.994 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -75.36 -36.94 60.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.39 0.7 . . . . 71.32 109.264 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.05 -26.33 62.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.097 . . . . 75.11 109.296 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -64.11 -60.62 6.97 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.541 1.151 . . . . 64.02 110.969 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.2 t -53.82 -42.05 68.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 0.759 . . . . 72.22 109.923 -179.928 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.6 mttm -47.08 -70.5 0.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 65.01 109.347 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.549 1.156 . . . . 74.11 109.368 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.421 ' CG ' ' N ' ' A' ' 20' ' ' ASN . 4.9 tttt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.34 -0.615 . . . . 71.54 109.34 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.421 ' N ' ' CG ' ' A' ' 19' ' ' LYS . 7.1 m-20 -131.8 103.52 6.39 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 63.24 109.325 179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -60.54 -39.33 87.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 75.31 110.363 179.936 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -59.53 -45.59 91.34 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 72.21 110.272 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -64.73 -33.39 75.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 75.2 110.294 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.67 -37.73 73.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 74.45 109.308 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.8 tp -64.76 -29.64 70.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 75.11 109.28 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -54.58 -44.52 73.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 71.34 110.266 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.01 -33.06 75.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 63.22 109.282 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -56.72 -51.55 68.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 74.32 109.367 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.3 -32.96 67.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 63.32 109.327 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 12.2 t90 -58.77 -28.28 65.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 75.15 108.033 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.93 -28.76 53.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 42.21 109.25 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.6 p -53.64 -32.89 53.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 73.32 110.019 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -59.82 -47.73 84.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 74.04 109.246 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 13.4 m95 -48.84 -53.62 18.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 72.33 108.004 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 27.5 m120 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.416 1.072 . . . . 74.24 109.29 179.988 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.051 0 N-CA-C 111.016 -0.834 . . . . 60.44 111.016 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 3.0 pt -108.95 -6.81 11.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.535 0.785 . . . . 64.22 109.254 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -103.46 -42.46 2.01 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.62 1.2 . . . . 64.4 110.97 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -54.56 -20.83 8.68 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.555 0.797 . . . . 73.23 109.262 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 55.2 tp -58.92 -44.78 91.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 72.24 109.328 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.5 t80 -66.42 -38.85 88.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 74.31 110.961 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.1 tt -53.33 -43.71 67.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.452 1.095 . . . . 65.42 109.348 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.72 -36.94 92.95 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.433 1.083 . . . . 73.42 110.993 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -58.96 -45.24 91.0 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 0.761 . . . . 73.43 110.995 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 30.4 mt -74.04 -43.69 57.0 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.416 1.072 . . . . 74.45 109.338 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -49.13 -25.92 5.87 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.472 1.107 . . . . 51.41 110.998 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -76.27 -49.24 17.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 0.803 . . . . 42.31 109.277 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -57.94 -35.29 70.89 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.513 1.133 . . . . 73.3 109.238 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.46 -58.31 6.62 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.54 1.15 . . . . 64.52 110.985 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 51.5 p -50.31 -30.01 11.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.446 0.733 . . . . 51.13 109.997 -179.936 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 22.5 tttt -64.7 -66.0 0.6 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 74.32 109.28 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.3 mppp? . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 74.14 109.316 -179.943 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.278 -0.638 . . . . 72.13 109.278 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.6 m120 -81.8 116.46 21.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 73.3 109.357 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -71.12 -36.97 72.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 74.1 110.286 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 17.3 mt-30 -52.81 -43.09 65.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 73.12 110.309 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -55.73 -33.59 64.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.444 1.09 . . . . 74.44 110.295 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -72.08 -41.22 67.6 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.481 1.113 . . . . 71.24 109.302 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.62 -29.52 68.86 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.508 1.13 . . . . 71.41 109.392 179.936 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -54.64 -43.63 72.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 73.43 110.326 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.431 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -62.27 -35.73 79.89 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 70.24 109.333 179.94 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 28' ' ' ASP . . . . . 0.41 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 2.9 t0 -57.71 -56.04 27.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.591 1.182 . . . . 43.52 109.295 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.61 -31.32 72.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.562 1.164 . . . . 72.54 109.294 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.753 ' CZ2' HD22 ' A' ' 33' ' ' LEU . 18.2 t90 -58.61 -24.56 61.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 63.24 108.009 -179.927 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.41 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -55.48 -30.31 60.36 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.496 1.123 . . . . 61.42 109.304 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 3.1 t -52.72 -32.7 44.31 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.548 1.155 . . . . 55.33 109.996 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.753 HD22 ' CZ2' ' A' ' 30' ' ' TRP . 0.3 OUTLIER -53.47 -35.98 61.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 61.43 109.276 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 24.9 m95 -52.73 -53.16 51.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 74.02 108.002 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.52 1.137 . . . . 54.51 109.335 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.938 0 N-CA-C 111.08 -0.808 . . . . 52.02 111.08 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -105.43 -24.42 4.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.48 0.753 . . . . 75.24 109.248 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -73.55 -33.7 58.0 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.504 1.127 . . . . 63.32 110.981 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -78.51 -17.18 56.61 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.469 0.746 . . . . 62.31 109.325 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.401 ' O ' ' N ' ' A' ' 8' ' ' GLY . 27.9 tp -66.47 -30.14 70.41 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 73.25 109.297 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.545 ' CZ ' HD11 ' A' ' 10' ' ' LEU . 35.8 t80 -44.94 -38.27 4.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 73.0 111.016 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -58.2 -42.08 85.36 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.471 1.107 . . . . 64.24 109.285 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' GLY . . . . . 0.469 ' O ' ' HB2' ' A' ' 12' ' ' ALA . . . -70.22 -24.3 76.72 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.535 1.147 . . . . 65.22 110.96 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -64.03 -52.6 58.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 0.786 . . . . 73.55 110.961 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.545 HD11 ' CZ ' ' A' ' 6' ' ' PHE . 10.7 mt -77.79 -26.7 49.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 75.22 109.306 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -78.2 -23.85 64.98 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.456 1.097 . . . . 74.44 110.984 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' ALA . . . . . 0.469 ' HB2' ' O ' ' A' ' 8' ' ' GLY . . . -64.06 -40.13 95.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 0.788 . . . . 65.31 109.267 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -56.46 -25.44 50.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.149 . . . . 64.21 109.27 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -65.89 -57.22 11.32 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.497 1.123 . . . . 72.43 111.032 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -55.59 -32.42 63.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.536 0.786 . . . . 75.43 109.973 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 35.5 mttp -69.24 -57.57 5.17 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.363 1.039 . . . . 63.14 109.298 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.448 ' N ' ' CD ' ' A' ' 17' ' ' LYS . 0.9 OUTLIER . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.535 1.147 . . . . 72.13 109.288 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 6.1 mtmt . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.248 -0.649 . . . . 53.21 109.248 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 29.6 m-80 -150.79 103.26 3.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 74.43 109.306 -179.931 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -61.89 -30.12 70.66 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 71.33 110.284 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.408 ' OE1' ' N ' ' A' ' 22' ' ' GLN . 0.2 OUTLIER -54.15 -37.81 64.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 61.34 110.232 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 78.2 mt-10 -59.06 -34.19 71.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 70.22 110.285 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.491 HD22 ' HA ' ' A' ' 24' ' ' LEU . 0.4 OUTLIER -74.4 -35.94 63.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.571 1.17 . . . . 73.01 109.378 179.969 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 2.9 tp -66.48 -33.42 75.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.565 1.165 . . . . 75.02 109.245 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -54.51 -39.77 67.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 72.33 110.364 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.432 HD13 ' O ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -67.81 -31.98 72.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.59 1.181 . . . . 63.11 109.296 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 28' ' ' ASP . . . . . 0.614 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 0.0 OUTLIER -57.33 -51.31 69.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.557 1.161 . . . . 62.14 109.294 179.982 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.428 ' N ' ' CG ' ' A' ' 28' ' ' ASP . 11.2 mtmt -64.98 -37.44 87.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.433 1.083 . . . . 70.44 109.288 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.532 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 10.9 t90 -59.86 -24.83 64.54 Favored 'General case' 0 C--N 1.324 -0.51 0 N-CA-C 107.995 -1.113 . . . . 65.04 107.995 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.614 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -58.17 -29.78 65.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 54.15 109.281 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 6.2 t -52.72 -32.65 44.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 63.32 109.975 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.21 -37.76 62.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 63.51 109.322 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 29.0 m95 -50.63 -51.93 44.27 Favored 'General case' 0 C--N 1.326 -0.437 0 N-CA-C 108.01 -1.107 . . . . 74.11 108.01 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 37.1 t30 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 64.34 109.25 179.978 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.985 0 N-CA-C 110.979 -0.849 . . . . 72.04 110.979 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -92.96 -1.41 10.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.451 0.736 . . . . 73.52 109.335 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -74.61 -6.18 76.08 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.511 1.132 . . . . 33.52 110.987 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -86.55 -32.87 20.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 0.754 . . . . 72.24 109.332 179.918 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 58.3 mt -59.0 -39.2 81.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 73.13 109.246 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -62.09 -39.39 92.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 72.4 111.027 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 20.5 tp -67.7 -36.49 80.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 72.14 109.236 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.55 -27.71 72.86 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.458 1.099 . . . . 72.45 111.039 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -62.05 -51.96 65.88 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.448 0.734 . . . . 64.54 111.018 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 5.1 mt -70.33 -47.55 60.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 73.41 109.299 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -48.19 -35.11 13.66 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.449 1.093 . . . . 73.42 110.964 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -70.13 -43.47 70.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.529 0.782 . . . . 63.15 109.284 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -59.48 -24.34 63.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 64.04 109.317 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -62.22 -56.64 20.91 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.477 1.111 . . . . 65.34 111.019 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.2 m -48.47 -47.68 38.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.561 0.8 . . . . 72.14 110.012 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.1 tptt -48.12 -62.74 1.32 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.459 1.099 . . . . 73.23 109.278 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 8.7 mmtt . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 72.32 109.259 -179.968 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 19.3 mmtt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.295 -0.631 . . . . 73.0 109.295 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.5 t-20 -159.84 -57.72 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.565 1.166 . . . . 73.24 109.28 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.5 pm0 -74.54 -29.64 61.45 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.483 1.114 . . . . 71.54 110.259 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.3 tt0 -68.03 -37.62 81.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 75.4 110.308 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -58.09 -31.69 67.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 72.25 110.246 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -73.08 -36.25 66.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 52.44 109.252 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.78 -36.68 80.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 72.43 109.257 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.63 -42.54 71.36 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 64.03 110.286 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.447 HD13 ' O ' ' A' ' 27' ' ' LEU . 0.3 OUTLIER -68.96 -31.25 69.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.115 . . . . 52.25 109.217 -179.95 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 28' ' ' ASP . . . . . 0.418 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 15.8 t70 -58.99 -42.2 89.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.423 1.077 . . . . 74.21 109.275 -179.941 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.34 -33.18 63.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.434 1.084 . . . . 61.01 109.315 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.52 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 19.2 t90 -61.25 -20.81 63.26 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.934 -1.136 . . . . 70.33 107.934 -179.919 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.418 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -59.74 -29.32 68.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 70.13 109.258 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 25.1 t -53.82 -32.75 53.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 44.31 109.96 -179.943 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.404 HD13 ' CE2' ' A' ' 30' ' ' TRP . 0.2 OUTLIER -54.89 -39.55 68.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 63.52 109.297 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 38.0 m95 -66.68 -48.98 67.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.149 . . . . 73.13 108.022 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 4.6 m-20 . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.436 1.085 . . . . 74.32 109.275 -179.993 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 N-CA-C 111.007 -0.837 . . . . 71.22 111.007 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 3.0 pt -103.57 -37.49 4.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.564 0.802 . . . . 54.23 109.33 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -54.7 -44.61 80.0 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.395 1.06 . . . . 71.43 110.973 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -75.83 -47.53 25.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 0.784 . . . . 70.43 109.244 -179.925 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -54.78 -29.22 53.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 65.33 109.29 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 42.7 t80 -48.84 -38.76 23.26 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 74.14 111.016 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.3 mt -70.22 -44.21 69.07 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.502 1.126 . . . . 75.32 109.346 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.64 -26.25 71.92 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.443 1.09 . . . . 73.41 111.008 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 12.5 t80 -76.67 -45.42 29.8 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 0.734 . . . . 74.44 111.073 179.911 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.662 ' O ' HD12 ' A' ' 10' ' ' LEU . 0.1 OUTLIER -69.42 -31.91 70.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 73.02 109.363 179.924 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -49.53 -34.72 20.59 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.456 1.098 . . . . 53.31 110.966 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.29 -37.89 84.82 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.49 0.759 . . . . 60.35 109.274 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -69.95 -23.91 63.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 64.02 109.313 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -63.49 -59.96 8.1 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.535 1.147 . . . . 72.12 110.986 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 50.6 p -57.31 -36.18 70.79 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.448 0.734 . . . . 64.43 109.968 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.424 ' C ' HN62 ' A' ' 18' ' ' ACA . 0.4 OUTLIER -52.23 -67.78 0.22 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 73.41 109.259 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.432 1.083 . . . . 71.55 109.336 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ACA . . . . . 0.424 HN62 ' C ' ' A' ' 16' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 21' ' ' GLU . 4.5 mttt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.305 -0.628 . . . . 73.45 109.305 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.424 ' N ' ' ND2' ' A' ' 20' ' ' ASN . 0.1 OUTLIER -38.89 98.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 72.3 109.312 -179.953 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 19' ' ' LYS . 15.2 mt-10 -56.64 -28.26 60.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 75.15 110.265 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 3.0 tm0? -55.1 -51.17 67.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 71.23 110.258 -179.939 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -57.25 -32.12 66.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 64.52 110.304 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -72.52 -35.53 68.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.419 1.074 . . . . 73.14 109.309 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -71.57 -27.87 63.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 70.32 109.41 179.899 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -64.01 -34.91 79.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.122 . . . . 64.4 110.348 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.32 -31.3 72.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 70.54 109.295 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' ASP . . . . . 0.541 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 9.8 t70 -56.52 -47.75 78.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 43.1 109.283 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.6 mmmm -69.92 -35.15 74.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 75.42 109.304 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.468 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.3 t90 -66.64 -26.32 67.0 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 74.42 108.03 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.541 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -55.06 -29.5 57.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 73.02 109.314 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 7.4 t -53.08 -32.75 48.76 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.531 1.144 . . . . 60.32 110.034 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.445 HD13 ' CE2' ' A' ' 30' ' ' TRP . 0.2 OUTLIER -54.88 -48.18 73.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 62.43 109.301 179.949 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 32.8 m95 -53.53 -65.65 0.53 Allowed 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 107.955 -1.128 . . . . 72.42 107.955 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 70.21 109.299 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.089 0 N-CA-C 111.011 -0.836 . . . . 64.35 111.011 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.8 pp -106.08 122.22 59.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.58 0.812 . . . . 71.41 109.322 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -103.98 10.0 51.47 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.594 1.184 . . . . 73.23 110.981 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -70.0 -26.6 64.15 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.409 0.711 . . . . 70.55 109.276 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 6.3 tp -67.17 -28.7 68.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.376 1.048 . . . . 72.52 109.266 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 8.1 t80 -74.46 -35.12 63.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.517 1.136 . . . . 71.31 111.0 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 7.9 mp -53.06 -30.65 37.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 72.11 109.26 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.84 -32.17 57.3 Favored Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.405 1.065 . . . . 70.14 111.078 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 63.9 t80 -76.62 -54.51 6.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.433 0.726 . . . . 72.22 111.041 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.661 HD12 ' C ' ' A' ' 10' ' ' LEU . 0.3 OUTLIER -64.11 -37.13 86.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 72.34 109.227 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -56.93 -53.19 46.24 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.451 1.095 . . . . 72.24 110.974 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.31 -42.95 92.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 0.745 . . . . 72.41 109.396 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.1 -42.68 86.2 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 54.41 109.328 179.94 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -63.12 -57.43 15.62 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.427 1.079 . . . . 71.21 110.996 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 21.2 t -47.9 -59.53 3.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 0.754 . . . . 70.44 109.994 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -48.86 -72.5 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 60.12 109.246 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 74.11 109.333 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 15.8 mtmt . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.267 -0.642 . . . . 71.43 109.267 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -123.71 129.44 51.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.138 . . . . 71.02 109.344 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 24.3 pt-20 -74.81 -36.86 62.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 61.12 110.244 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.31 -34.98 72.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 71.42 110.315 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 64.8 mt-10 -69.17 -33.95 74.19 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 71.35 110.203 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -75.31 -35.72 61.21 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.506 1.129 . . . . 53.31 109.291 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.46 -32.35 68.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 72.32 109.364 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 18.6 tp10 -61.05 -37.04 81.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 64.5 110.333 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.442 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.3 OUTLIER -59.9 -33.85 72.41 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.472 1.108 . . . . 61.42 109.31 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 28' ' ' ASP . . . . . 0.414 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 9.1 t0 -57.56 -42.93 84.02 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.44 1.087 . . . . 70.14 109.299 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.0 ttmm -74.79 -29.27 61.05 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.501 1.125 . . . . 65.31 109.232 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.603 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.9 t90 -70.64 -20.28 62.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 71.35 108.0 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.414 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -53.77 -31.0 47.08 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 41.31 109.293 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 37.4 t -52.49 -32.26 39.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.095 . . . . 65.54 109.978 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.663 ' O ' HD13 ' A' ' 33' ' ' LEU . 0.6 OUTLIER -52.41 -52.49 53.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 71.32 109.297 179.948 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 44.4 m95 -50.41 -57.12 8.72 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 107.962 -1.125 . . . . 74.14 107.962 -179.951 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 3.1 p30 . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.505 1.128 . . . . 72.43 109.258 -179.933 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.014 0 N-CA-C 111.01 -0.836 . . . . 74.2 111.01 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 19.7 pt -126.57 23.75 2.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.567 0.804 . . . . 72.41 109.365 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -70.49 -28.04 71.72 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.54 1.15 . . . . 62.32 111.009 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -83.16 -13.48 55.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 0.784 . . . . 72.13 109.361 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 7.6 tp -70.86 -44.27 66.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 74.15 109.332 179.925 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.451 ' C ' ' CD1' ' A' ' 6' ' ' PHE . 0.8 OUTLIER -83.33 -32.97 26.01 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 71.44 111.083 179.964 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.537 ' O ' HD23 ' A' ' 7' ' ' LEU . 8.9 tt -68.16 -30.9 70.12 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.426 1.079 . . . . 41.21 109.316 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.67 -38.59 42.77 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.569 1.168 . . . . 73.11 111.007 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -68.17 -50.32 55.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 0.733 . . . . 73.21 110.993 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.02 -35.54 61.95 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.411 1.069 . . . . 74.31 109.259 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -54.39 -33.03 52.76 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.548 1.155 . . . . 63.1 111.026 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.52 -42.06 77.79 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 0.764 . . . . 75.15 109.29 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -70.34 -32.95 70.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 72.01 109.235 -179.933 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -51.62 -56.92 13.46 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.469 1.106 . . . . 53.04 110.976 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -53.52 -46.82 70.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.44 0.73 . . . . 73.41 109.93 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 3.1 mmmp? -52.68 -63.73 1.05 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 65.24 109.322 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.1 mptp? . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 73.24 109.333 179.983 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.409 ' O ' ' N ' ' A' ' 22' ' ' GLN . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.274 -0.639 . . . . 74.12 109.274 . . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 11.3 m120 -46.5 -53.99 10.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.42 1.075 . . . . 61.11 109.286 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.1 tt0 -57.79 -27.92 63.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.547 1.154 . . . . 72.25 110.272 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.409 ' N ' ' O ' ' A' ' 19' ' ' LYS . 1.6 tt0 -65.44 -34.53 78.5 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.554 1.159 . . . . 62.35 110.315 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.8 mm-40 -60.69 -31.09 70.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 70.4 110.337 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.446 HD22 ' HA ' ' A' ' 24' ' ' LEU . 2.2 tm? -75.67 -34.8 60.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 72.22 109.293 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -73.47 -29.4 62.5 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.127 . . . . 63.33 109.289 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 10.4 tt0 -56.99 -40.06 75.84 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.567 1.167 . . . . 72.14 110.273 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.85 -32.56 73.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.432 1.082 . . . . 62.53 109.273 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' ASP . . . . . 0.468 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 1.2 t70 -58.35 -46.78 85.61 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.498 1.124 . . . . 65.54 109.275 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.1 pttt -72.75 -29.29 63.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 54.11 109.306 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.592 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.4 t90 -72.05 -20.33 61.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.587 1.179 . . . . 73.52 108.041 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.468 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -53.87 -31.04 48.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.562 1.164 . . . . 75.44 109.281 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 73.1 p -52.4 -32.25 37.99 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.145 . . . . 60.24 109.98 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.663 ' O ' HD13 ' A' ' 33' ' ' LEU . 0.6 OUTLIER -52.5 -52.48 54.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.106 . . . . 35.1 109.293 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 41.4 m95 -50.82 -34.28 27.11 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 107.992 -1.114 . . . . 73.25 107.992 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 64.41 109.294 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.016 0 N-CA-C 111.017 -0.833 . . . . 51.33 111.017 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.5 pp -77.46 -5.35 7.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.467 0.746 . . . . 71.13 109.318 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -87.89 10.25 71.12 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.53 1.144 . . . . 52.43 111.0 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -84.32 -8.02 59.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 0.745 . . . . 74.04 109.259 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.416 HD22 ' HA ' ' A' ' 5' ' ' LEU . 0.4 OUTLIER -62.71 -50.34 71.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 64.2 109.244 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -54.53 -38.46 66.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 73.53 111.079 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.95 -30.25 58.5 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.544 1.152 . . . . 70.45 109.335 179.943 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -73.71 -40.62 45.22 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.525 1.14 . . . . 33.42 110.949 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -57.21 -52.89 63.48 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 0.766 . . . . 75.14 111.037 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 12.6 mt -73.22 -42.45 62.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 75.2 109.32 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -57.02 -26.6 55.9 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.48 1.113 . . . . 71.34 111.072 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -60.05 -46.91 87.96 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.52 0.776 . . . . 71.34 109.327 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.6 -26.49 63.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 64.41 109.294 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.87 -56.15 13.96 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.517 1.136 . . . . 52.23 111.007 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.4 t -57.77 -17.49 15.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 0.767 . . . . 41.32 110.02 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.9 mmtm -79.92 -75.44 0.26 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.425 1.078 . . . . 72.04 109.314 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.429 1.081 . . . . 73.15 109.295 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.431 ' O ' ' ND2' ' A' ' 20' ' ' ASN . 12.2 mtpt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.337 -0.616 . . . . 73.54 109.337 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.431 ' ND2' ' O ' ' A' ' 19' ' ' LYS . 0.2 OUTLIER 178.8 129.32 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 75.35 109.237 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.2 mt-10 -73.89 -35.88 64.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.086 . . . . 72.34 110.266 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.485 ' CA ' ' OE1' ' A' ' 22' ' ' GLN . 0.0 OUTLIER -55.29 -41.16 71.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 65.11 110.284 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 70.8 mt-10 -58.85 -32.75 69.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 72.11 110.252 -179.925 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.96 -43.51 62.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.504 1.127 . . . . 75.35 109.315 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 2.8 tp -66.47 -29.06 69.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.472 1.107 . . . . 74.32 109.262 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 8.0 tt0 -57.51 -34.17 68.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 64.5 110.351 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.42 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.3 OUTLIER -67.2 -30.99 71.08 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.542 1.151 . . . . 75.31 109.302 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 4.5 t70 -57.21 -53.38 58.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 74.2 109.292 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.21 -29.8 67.84 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 71.44 109.337 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.6 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 13.0 t90 -58.9 -20.35 50.72 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.005 -1.109 . . . . 73.31 108.005 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.67 -31.14 46.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 74.21 109.321 179.925 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.38 -32.22 37.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 63.13 110.056 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.658 ' O ' HD13 ' A' ' 33' ' ' LEU . 0.6 OUTLIER -52.57 -52.4 55.2 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.107 . . . . 61.4 109.262 -179.965 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 73.2 m95 -48.99 -61.99 1.77 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 74.11 107.984 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 1.9 t30 . . . . . 0 C--N 1.326 -0.436 0 O-C-N 124.492 1.12 . . . . 74.5 109.327 -179.994 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 N-CA-C 111.014 -0.834 . . . . 61.42 111.014 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -91.22 -151.43 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.51 0.771 . . . . 75.11 109.252 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -87.76 16.84 48.68 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.453 1.096 . . . . 61.01 111.02 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -71.76 -34.69 69.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.527 0.781 . . . . 60.13 109.352 179.931 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -51.32 -43.57 61.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 54.11 109.247 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -58.84 -43.59 90.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 54.41 111.044 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.489 ' O ' ' CD1' ' A' ' 10' ' ' LEU . 0.2 OUTLIER -59.26 -29.71 67.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.095 . . . . 70.2 109.278 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -84.86 -22.1 53.93 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.597 1.186 . . . . 63.54 110.979 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -76.44 -52.3 10.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 0.79 . . . . 75.44 110.93 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 1.029 HD13 ' N ' ' A' ' 11' ' ' GLY . 0.0 OUTLIER -66.66 -23.15 66.11 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.565 1.166 . . . . 53.43 109.346 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 11' ' ' GLY . . . . . 1.029 ' N ' HD13 ' A' ' 10' ' ' LEU . . . -56.77 -49.62 69.28 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.465 1.103 . . . . 52.43 110.98 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.43 -44.02 68.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 0.745 . . . . 63.22 109.331 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -66.43 -31.48 72.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.149 . . . . 73.21 109.324 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -64.31 -59.9 7.79 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.529 1.143 . . . . 60.12 111.011 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -48.8 -52.02 26.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 0.744 . . . . 74.11 110.006 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 2.3 tppp? -45.82 -67.42 0.28 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.417 1.073 . . . . 72.35 109.349 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 10.4 mmtp . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.545 1.153 . . . . 74.52 109.326 179.951 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.268 -0.641 . . . . 70.41 109.268 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -141.0 117.33 10.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.099 . . . . 74.51 109.297 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -70.11 -33.99 72.54 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.576 1.172 . . . . 74.04 110.307 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -58.31 -42.06 85.85 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.545 1.153 . . . . 64.33 110.316 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 11.5 mt-10 -54.49 -31.91 56.85 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.512 1.132 . . . . 54.24 110.301 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 10.8 tp -74.86 -37.43 62.2 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.558 1.161 . . . . 64.12 109.339 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.6 tp -68.57 -26.98 65.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 75.24 109.287 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -58.13 -46.51 85.49 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 54.52 110.241 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.483 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -55.05 -35.38 64.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 74.23 109.348 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 28' ' ' ASP . . . . . 0.472 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 11.9 t0 -56.05 -37.52 69.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 54.53 109.29 -179.944 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.87 -33.47 62.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 73.34 109.275 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.589 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.8 t90 -74.65 -20.26 59.95 Favored 'General case' 0 C--N 1.326 -0.445 0 N-CA-C 108.022 -1.103 . . . . 75.42 108.022 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.472 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -53.55 -33.14 53.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.115 . . . . 73.14 109.281 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 45.5 t -52.39 -32.11 37.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.08 . . . . 71.14 110.023 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.569 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -52.58 -50.11 63.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.118 . . . . 63.32 109.18 -179.944 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 31.2 m95 -49.11 -55.02 13.55 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.558 1.161 . . . . 74.23 107.933 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 17.7 t-20 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.568 1.167 . . . . 71.11 109.305 -179.96 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.012 0 N-CA-C 110.975 -0.85 . . . . 72.23 110.975 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -110.43 82.38 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.486 0.757 . . . . 44.51 109.29 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.41 1.41 43.1 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.551 1.157 . . . . 44.42 110.99 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -76.12 -37.08 58.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 0.792 . . . . 70.24 109.322 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 13.1 tp -48.76 -51.96 26.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 62.21 109.327 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -58.34 -32.01 68.12 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.508 1.13 . . . . 74.13 111.037 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -64.35 -36.02 82.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 75.1 109.338 179.941 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -63.2 -51.62 53.58 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.533 1.146 . . . . 34.2 110.968 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -56.32 -50.69 70.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 0.779 . . . . 75.45 111.023 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.641 ' O ' HD12 ' A' ' 10' ' ' LEU . 0.1 OUTLIER -67.65 -30.94 70.63 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.448 1.092 . . . . 72.31 109.281 -179.964 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -54.18 -45.27 73.89 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.547 1.154 . . . . 70.11 111.026 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.75 -42.59 68.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 0.728 . . . . 64.21 109.348 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.27 -23.44 67.42 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.465 1.103 . . . . 73.15 109.229 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.28 -59.24 5.07 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.533 1.145 . . . . 55.13 110.968 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 3.0 t -57.93 -41.97 83.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.459 0.741 . . . . 72.41 109.986 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.9 tmtt? -45.51 -70.49 0.1 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.155 . . . . 60.32 109.349 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 7.3 tptt . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.547 1.155 . . . . 72.31 109.275 179.988 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 8.1 mtpt . . . . . 0 N--CA 1.454 -0.257 0 N-CA-C 109.263 -0.643 . . . . 72.32 109.263 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -122.0 -167.42 1.54 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 63.23 109.31 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 16.1 tt0 -65.59 -26.82 68.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 71.35 110.285 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 42.9 tt0 -61.38 -54.5 42.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 73.42 110.363 179.948 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -56.2 -31.83 63.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 71.13 110.31 179.935 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 10.0 tp -72.58 -37.92 68.04 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.508 1.13 . . . . 72.41 109.26 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -68.14 -33.06 73.78 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.467 1.104 . . . . 65.05 109.293 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -61.89 -32.05 72.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 74.41 110.345 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.501 HD13 ' O ' ' A' ' 27' ' ' LEU . 0.3 OUTLIER -72.05 -32.22 66.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.635 1.21 . . . . 71.33 109.306 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 28' ' ' ASP . . . . . 0.434 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 0.0 OUTLIER -58.63 -38.8 78.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 61.34 109.265 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 7.4 tttp -74.81 -29.19 61.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 74.51 109.253 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.591 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.9 t90 -73.38 -20.29 60.79 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.93 -1.137 . . . . 73.1 107.93 -179.925 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.434 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -53.53 -33.09 53.27 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.541 1.151 . . . . 70.4 109.274 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.46 -32.17 38.38 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 74.21 109.975 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.567 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -52.48 -50.16 63.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.145 . . . . 74.03 109.33 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 66.1 m95 -50.94 -54.41 24.49 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.993 -1.114 . . . . 74.44 107.993 179.95 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.457 1.098 . . . . 72.35 109.344 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.968 0 N-CA-C 111.001 -0.84 . . . . 62.31 111.001 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -101.32 13.92 5.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.459 0.741 . . . . 72.34 109.366 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -83.78 4.04 83.61 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.53 1.144 . . . . 62.3 111.013 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -86.71 -11.19 51.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 0.788 . . . . 64.51 109.257 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.3 mp -71.49 -46.79 58.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.164 . . . . 73.53 109.323 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.559 ' CG ' ' N ' ' A' ' 7' ' ' LEU . 0.1 OUTLIER -79.96 -43.73 21.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 72.34 111.029 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.618 HD13 ' O ' ' A' ' 7' ' ' LEU . 1.3 tm? -59.88 -39.7 86.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.14 . . . . 64.11 109.3 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.0 -45.94 60.99 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.448 1.092 . . . . 63.3 111.011 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -48.36 -44.26 34.38 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 0.748 . . . . 62.41 110.967 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -76.46 -34.22 58.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 65.14 109.295 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -52.49 -27.16 25.13 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.529 1.143 . . . . 72.54 111.014 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -74.0 -42.33 60.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 0.751 . . . . 55.11 109.295 179.926 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -61.57 -26.08 67.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.477 1.111 . . . . 74.14 109.246 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -65.9 -57.94 9.96 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.553 1.158 . . . . 44.43 111.013 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.78 -59.19 5.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 0.761 . . . . 71.0 109.971 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 4.2 tttt -48.78 -67.45 0.27 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 74.14 109.263 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.148 . . . . 74.2 109.257 -179.936 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 35.6 mttt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.28 -0.637 . . . . 42.14 109.28 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 5.4 m-20 -139.5 -172.97 3.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.55 1.156 . . . . 63.24 109.217 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -70.97 -26.55 63.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 65.44 110.313 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -57.23 -40.61 77.92 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.462 1.101 . . . . 51.14 110.386 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 8.3 mm-40 -61.01 -33.91 74.01 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.473 1.108 . . . . 71.34 110.318 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -74.38 -33.96 63.2 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.512 1.133 . . . . 71.42 109.312 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -72.08 -28.78 63.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 62.23 109.286 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -62.47 -32.98 73.96 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 73.11 110.279 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.08 -33.43 75.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.584 1.178 . . . . 74.33 109.295 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 16.4 t70 -59.53 -43.71 93.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.563 1.164 . . . . 71.42 109.344 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 5.4 tttm -74.81 -29.17 60.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 70.45 109.281 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.593 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.8 t90 -68.99 -20.3 64.16 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 107.974 -1.121 . . . . 71.14 107.974 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.53 -33.08 53.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.609 1.193 . . . . 63.33 109.306 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 22.5 t -52.42 -32.21 38.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 63.22 109.967 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.556 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -52.48 -50.35 62.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 72.11 109.293 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 76.0 m95 -50.01 -40.38 44.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 74.44 108.039 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 30.6 t30 . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.571 1.17 . . . . 71.4 109.292 179.989 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.019 0 N-CA-C 110.975 -0.85 . . . . 62.41 110.975 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.0 pt -102.34 1.01 10.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.533 0.784 . . . . 73.51 109.257 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.23 17.31 48.04 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.462 1.101 . . . . 75.53 111.001 179.936 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -71.06 -7.69 48.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.457 0.739 . . . . 45.32 109.291 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -70.87 -28.85 64.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.585 1.178 . . . . 73.33 109.269 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -74.53 -42.29 59.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 73.03 111.017 179.941 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.3 tp -56.91 -45.41 82.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 75.31 109.281 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' GLY . . . . . 0.414 ' O ' ' N ' ' A' ' 12' ' ' ALA . . . -66.65 -37.19 92.29 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.49 1.119 . . . . 64.43 111.019 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 5.0 t80 -54.51 -47.4 73.14 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.503 0.767 . . . . 73.5 110.982 -179.916 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.95 -27.07 60.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 53.22 109.291 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -78.56 -19.96 72.56 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.441 1.088 . . . . 72.41 110.959 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' ALA . . . . . 0.414 ' N ' ' O ' ' A' ' 8' ' ' GLY . . . -68.25 -42.79 79.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 0.736 . . . . 61.33 109.283 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.98 -27.42 65.37 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.5 1.125 . . . . 21.22 109.306 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -77.26 -57.18 3.73 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.475 1.109 . . . . 50.1 110.99 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.91 -32.36 44.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 0.762 . . . . 71.33 109.96 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.17 -59.69 3.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 62.12 109.307 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.439 1.087 . . . . 53.11 109.297 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.273 -0.64 . . . . 54.44 109.273 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -141.44 143.52 33.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 72.04 109.271 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -56.8 -34.35 67.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.107 . . . . 63.12 110.272 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -54.42 -42.56 70.65 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 74.53 110.306 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -57.79 -32.08 67.19 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.571 1.169 . . . . 53.51 110.272 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.9 tt -75.38 -37.28 60.66 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.473 1.108 . . . . 72.24 109.303 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -69.72 -28.63 65.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 70.45 109.274 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -59.0 -36.89 75.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 73.11 110.339 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.9 -31.08 69.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 74.41 109.315 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 28' ' ' ASP . . . . . 0.445 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 10.5 t0 -57.65 -46.78 83.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.434 1.084 . . . . 72.32 109.309 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 41.8 tttt -74.71 -35.05 62.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 65.02 109.309 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.593 ' CE3' ' O ' ' A' ' 30' ' ' TRP . 12.8 t90 -64.29 -20.33 66.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 71.14 107.985 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.445 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -53.56 -33.16 53.71 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 74.51 109.222 -179.934 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 3.8 m -52.36 -32.19 37.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 63.35 110.026 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.562 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -52.46 -50.59 62.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 74.22 109.352 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 31.2 m95 -50.49 -65.93 0.47 Allowed 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.983 -1.117 . . . . 75.12 107.983 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 1.2 t30 . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.461 1.1 . . . . 74.42 109.298 179.933 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.4 pt . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 109.35 -0.611 . . . . 73.409999999999997 109.35 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -68.96 -12.37 64.92 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.519 1.137 . . . . 53.439999999999998 110.989 179.92 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -78.97 -25.35 43.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 0.791 . . . . 74.209999999999994 109.288 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -68.47 -35.19 77.2 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.521 1.138 . . . . 62.030000000000001 109.332 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -63.75 -48.65 76.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 71.140000000000001 111.019 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -60.85 -30.87 70.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 71.209999999999994 109.276 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -63.66 -31.36 80.51 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.548 1.155 . . . . 60.329999999999998 111.04 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 8.5 t80 -70.28 -52.55 22.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 0.78 . . . . 62.0 110.948 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.439 HD23 ' N ' ' A' ' 10' ' ' LEU . 6.2 mt -65.25 -31.2 72.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.421 1.076 . . . . 75.420000000000002 109.271 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -74.56 -41.49 35.8 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.468 1.105 . . . . 71.120000000000005 111.0 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.98 -47.77 73.45 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.489 0.758 . . . . 61.549999999999997 109.33 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -54.42 -23.92 17.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 75.239999999999995 109.342 179.928 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -70.49 -57.02 6.96 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.53 1.144 . . . . 61.520000000000003 111.019 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 37.8 m -62.29 -16.31 53.12 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.444 0.732 . . . . 73.129999999999995 110.046 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.2 tptp -84.13 -71.39 0.51 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 63.329999999999998 109.306 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.462 1.101 . . . . 74.340000000000003 109.299 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.1 tttt . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.303 -0.629 . . . . 74.25 109.303 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -78.22 -56.53 4.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 54.549999999999997 109.261 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.8 tt0 -55.24 -27.52 46.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 71.329999999999998 110.307 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.2 tm0? -69.7 -45.15 68.9 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.556 1.16 . . . . 63.329999999999998 110.272 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 43.3 mt-10 -64.22 -34.41 78.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.403 1.064 . . . . 74.129999999999995 110.256 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.94 -40.31 60.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.105 . . . . 71.120000000000005 109.307 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -69.74 -26.95 64.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 74.349999999999994 109.286 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 23.0 tt0 -58.54 -41.86 86.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.407 1.067 . . . . 63.43 110.239 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.46 ' O ' HD13 ' A' ' 27' ' ' LEU . 0.4 OUTLIER -59.87 -33.51 71.92 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 72.439999999999998 109.317 -179.958 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -56.21 -40.22 73.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 74.25 109.331 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.9 ttmt -74.03 -29.36 61.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 75.540000000000006 109.295 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.437 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 7.6 t90 -70.1 -30.42 67.63 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.007 -1.108 . . . . 73.329999999999998 108.007 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.12 -30.93 50.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 62.119999999999997 109.259 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 23.2 m -52.79 -32.59 44.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.443 1.089 . . . . 65.5 109.964 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.79 -46.61 71.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.453 1.096 . . . . 74.120000000000005 109.27 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 37.7 m95 . . . . . 0 C--N 1.326 -0.432 0 N-CA-C 108.021 -1.103 . . . . 73.129999999999995 108.021 179.998 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.7 pt . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.272 -0.64 . . . . 61.109999999999999 109.272 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.79 -12.39 28.2 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.505 1.128 . . . . 74.120000000000005 111.044 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.19 -17.4 40.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 0.759 . . . . 73.319999999999993 109.338 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 10.2 mt -71.57 -36.95 71.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 75.310000000000002 109.276 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.635 ' CZ ' HD22 ' A' ' 7' ' ' LEU . 0.0 OUTLIER -82.24 -33.49 29.23 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.501 1.125 . . . . 65.409999999999997 110.988 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.635 HD22 ' CZ ' ' A' ' 6' ' ' PHE . 0.3 OUTLIER -57.74 -29.81 65.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 74.530000000000001 109.345 -179.941 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -85.61 -22.49 50.26 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.508 1.13 . . . . 74.439999999999998 111.049 179.913 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -76.7 -54.78 6.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 0.744 . . . . 73.150000000000006 111.015 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 1.01 HD13 ' N ' ' A' ' 11' ' ' GLY . 0.0 OUTLIER -61.58 -23.11 65.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 64.329999999999998 109.318 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . 1.01 ' N ' HD13 ' A' ' 10' ' ' LEU . . . -68.22 -33.95 79.42 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.539 1.149 . . . . 52.140000000000001 111.034 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.16 -42.87 73.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 0.746 . . . . 62.229999999999997 109.236 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.3 -23.37 67.27 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.46 1.1 . . . . 74.219999999999999 109.283 -179.919 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -80.37 -56.3 3.23 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.482 1.114 . . . . 63.299999999999997 110.953 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 6.4 p -63.99 -14.77 56.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.454 0.738 . . . . 72.120000000000005 109.917 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.38 -57.02 7.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 73.129999999999995 109.345 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 4.4 tptt . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 74.209999999999994 109.305 179.994 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.3 mptt . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.32 -0.622 . . . . 61.299999999999997 109.32 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 4.4 m120 -49.52 111.97 0.58 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 52.420000000000002 109.316 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -56.58 -27.97 59.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.438 1.086 . . . . 72.420000000000002 110.223 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.5 tt0 -51.71 -46.1 63.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 63.119999999999997 110.267 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 7.1 mt-10 -53.67 -32.26 50.92 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.113 . . . . 63.350000000000001 110.388 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.16 -38.23 72.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 71.409999999999997 109.225 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.68 -28.92 68.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.437 1.086 . . . . 71.030000000000001 109.246 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -58.4 -35.87 72.69 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.534 1.146 . . . . 71.349999999999994 110.285 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.418 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -68.12 -31.32 70.83 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.553 1.158 . . . . 71.549999999999997 109.26 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . 0.694 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 5.9 t70 -58.04 -49.47 76.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.585 1.178 . . . . 71.340000000000003 109.329 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.46 -38.06 89.7 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 1.112 . . . . 74.450000000000003 109.288 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.59 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 10.8 t90 -63.78 -22.5 66.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 74.219999999999999 107.974 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.694 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -59.83 -29.07 68.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 35.32 109.304 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 54.8 m -53.17 -33.24 51.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.435 1.084 . . . . 74.340000000000003 110.008 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.44 HD13 ' CZ2' ' A' ' 30' ' ' TRP . 0.4 OUTLIER -53.11 -42.94 66.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.103 . . . . 64.329999999999998 109.275 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 34.4 m95 . . . . . 0 C--N 1.326 -0.44 0 N-CA-C 107.979 -1.119 . . . . 73.329999999999998 107.979 -179.994 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.3 tt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.293 -0.632 . . . . 50.219999999999999 109.293 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -79.59 -8.47 87.71 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.519 1.137 . . . . 70.439999999999998 110.974 -179.929 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -76.51 -19.45 57.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.435 0.726 . . . . 72.120000000000005 109.205 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.0 mp -54.35 -29.22 47.52 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.498 1.124 . . . . 71.129999999999995 109.223 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.2 m-85 -86.45 -47.56 9.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 71.319999999999993 111.035 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.403 ' O ' ' N ' ' A' ' 11' ' ' GLY . 2.8 mp -52.74 -37.08 58.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.099 . . . . 75.030000000000001 109.299 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.89 -53.49 22.94 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.479 1.112 . . . . 75.010000000000005 110.991 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 13.9 m-30 -51.65 -51.34 56.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.437 0.728 . . . . 74.340000000000003 111.02 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.6 mt -76.09 -24.02 55.0 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 62.399999999999999 109.279 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . 0.403 ' N ' ' O ' ' A' ' 7' ' ' LEU . . . -60.56 -31.76 75.88 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.5 1.125 . . . . 63.229999999999997 111.048 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.14 -46.96 75.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 0.762 . . . . 75.439999999999998 109.305 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -69.57 -25.87 64.2 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.543 1.152 . . . . 72.540000000000006 109.26 -179.904 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -60.68 -60.25 8.8 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.558 1.161 . . . . 24.440000000000001 111.028 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 68.0 m -54.11 -42.33 69.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 0.779 . . . . 63.329999999999998 110.008 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -52.04 -69.23 0.12 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.436 1.085 . . . . 61.130000000000003 109.33 179.939 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 3.6 mmtp . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.454 1.096 . . . . 73.439999999999998 109.244 -179.99 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 19.6 mmmt . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.346 -0.613 . . . . 62.140000000000001 109.346 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -159.46 169.38 24.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 60.340000000000003 109.289 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -69.39 -46.03 67.86 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.557 1.161 . . . . 74.209999999999994 110.326 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 11.5 tt0 -58.11 -44.55 87.74 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.429 1.081 . . . . 74.439999999999998 110.269 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -55.24 -33.66 63.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 73.340000000000003 110.311 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.3 tt -72.21 -39.65 68.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 75.219999999999999 109.284 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.41 -28.43 69.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 75.140000000000001 109.294 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -58.05 -43.14 86.71 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.536 1.147 . . . . 62.229999999999997 110.266 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.546 ' O ' HD13 ' A' ' 27' ' ' LEU . 0.3 OUTLIER -64.3 -36.11 83.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 74.549999999999997 109.303 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . 0.404 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 6.4 t0 -56.57 -39.73 73.99 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.584 1.177 . . . . 73.310000000000002 109.199 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 20.0 mtpt -74.72 -37.13 62.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 74.230000000000004 109.273 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.573 ' CE2' HD13 ' A' ' 33' ' ' LEU . 31.5 t90 -58.45 -19.79 39.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 74.040000000000006 108.067 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.404 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -54.84 -29.33 54.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 32.210000000000001 109.271 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -53.21 -32.93 50.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.435 1.084 . . . . 65.420000000000002 110.018 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.573 HD13 ' CE2' ' A' ' 30' ' ' TRP . 0.2 OUTLIER -53.6 -47.47 70.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.156 . . . . 74.150000000000006 109.363 179.95 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 49.2 m95 . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.57 1.169 . . . . 62.439999999999998 108.009 179.973 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.243 -0.651 . . . . 63.439999999999998 109.243 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -82.56 -25.55 50.12 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.508 1.13 . . . . 72.109999999999999 110.936 -179.937 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -70.13 -50.13 43.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 0.757 . . . . 74.120000000000005 109.28 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -66.41 -38.95 88.6 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.5 1.125 . . . . 70.140000000000001 109.295 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -46.0 -43.36 14.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.433 1.083 . . . . 73.329999999999998 110.982 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -57.43 -42.67 82.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 70.340000000000003 109.302 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -55.65 -54.95 31.32 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.447 1.092 . . . . 70.230000000000004 111.013 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 25.7 m-85 -63.38 -27.47 69.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 0.802 . . . . 73.200000000000003 110.987 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.712 ' O ' HD12 ' A' ' 10' ' ' LEU . 0.1 OUTLIER -64.94 -35.52 81.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 62.100000000000001 109.322 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -49.28 -31.64 12.9 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.491 1.12 . . . . 64.109999999999999 110.965 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -74.73 -43.24 56.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 0.766 . . . . 74.200000000000003 109.259 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -60.36 -27.53 67.46 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 73.430000000000007 109.349 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -73.81 -57.95 4.68 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.488 1.118 . . . . 65.349999999999994 110.986 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 68.6 m -53.51 -20.96 5.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.49 0.759 . . . . 73.129999999999995 110.044 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -78.32 -61.48 1.99 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 73.450000000000003 109.306 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 75.120000000000005 109.34 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 7.0 mtmt . . . . . 0 N--CA 1.452 -0.36 0 N-CA-C 109.308 -0.627 . . . . 73.540000000000006 109.308 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 3.9 m-20 175.39 145.51 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 70.340000000000003 109.355 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -57.85 -40.44 80.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.438 1.087 . . . . 75.400000000000006 110.296 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -59.93 -45.61 92.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 51.520000000000003 110.281 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -59.25 -31.49 69.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 74.209999999999994 110.295 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.597 HD23 ' C ' ' A' ' 24' ' ' LEU . 2.8 tt -75.27 -37.84 60.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.57 1.169 . . . . 72.049999999999997 109.275 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.48 -29.07 69.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 74.040000000000006 109.321 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -55.17 -52.81 62.14 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.486 1.116 . . . . 64.409999999999997 110.288 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.496 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -56.08 -31.0 62.82 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.135 . . . . 74.200000000000003 109.365 179.949 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . 0.412 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 1.0 OUTLIER -58.92 -46.0 89.01 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.417 1.073 . . . . 74.430000000000007 109.254 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 7.8 mmtp -74.73 -33.27 62.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.433 1.083 . . . . 74.140000000000001 109.34 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.523 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 8.4 t90 -61.61 -25.61 67.46 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 107.977 -1.12 . . . . 73.310000000000002 107.977 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.412 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -59.25 -28.55 66.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 54.049999999999997 109.233 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 48.6 m -53.23 -33.1 51.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 70.109999999999999 110.023 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.15 -39.3 66.4 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.519 1.137 . . . . 73.439999999999998 109.295 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 57.7 m95 . . . . . 0 C--N 1.325 -0.471 0 N-CA-C 107.995 -1.113 . . . . 71.409999999999997 107.995 179.977 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.4 pt . . . . . 0 N--CA 1.454 -0.257 0 N-CA-C 109.333 -0.617 . . . . 71.030000000000001 109.333 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -71.51 -16.95 75.99 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.505 1.128 . . . . 41.310000000000002 110.974 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -53.2 -41.19 65.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 0.739 . . . . 74.200000000000003 109.297 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.9 mt -63.23 -40.63 98.0 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.116 . . . . 73.109999999999999 109.324 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.4 t80 -45.94 -32.63 2.82 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.082 . . . . 73.019999999999996 110.994 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.98 -42.36 89.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.586 1.179 . . . . 70.420000000000002 109.31 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -55.74 -28.83 53.24 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.523 1.139 . . . . 71.209999999999994 110.967 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -59.67 -55.86 29.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 0.765 . . . . 65.230000000000004 110.988 -179.923 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.96 -38.44 86.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.557 1.161 . . . . 52.240000000000002 109.273 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -54.96 -49.82 61.02 Favored Glycine 0 CA--C 1.531 1.089 0 O-C-N 124.459 1.099 . . . . 51.520000000000003 110.925 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -66.68 -38.73 87.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.571 0.807 . . . . 74.109999999999999 109.307 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.97 -29.01 69.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.569 1.168 . . . . 72.140000000000001 109.316 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.97 -56.9 10.64 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.482 1.114 . . . . 70.340000000000003 110.987 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.8 t -48.36 -42.16 30.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 0.742 . . . . 72.140000000000001 109.976 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 22.8 mtpt -69.05 -74.55 0.13 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 73.510000000000005 109.282 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 65.409999999999997 109.396 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 8.2 mtmt . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 109.242 -0.651 . . . . 70.239999999999995 109.242 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -135.97 126.77 27.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 64.439999999999998 109.3 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -64.06 -31.82 73.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 72.319999999999993 110.321 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 7.2 mt-30 -64.56 -54.72 27.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 74.420000000000002 110.318 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -54.91 -33.15 61.8 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 71.400000000000006 110.33 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.61 -37.49 62.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 32.509999999999998 109.278 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -72.08 -26.62 62.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.162 . . . . 74.25 109.276 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 18.6 tt0 -58.99 -40.04 83.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 72.439999999999998 110.257 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.35 -33.14 74.13 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.526 1.141 . . . . 75.340000000000003 109.325 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . 0.411 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 35.8 t0 -56.42 -45.93 80.48 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 1.152 . . . . 74.239999999999995 109.335 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.5 mtpm? -74.78 -32.46 62.03 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.469 1.106 . . . . 75.219999999999999 109.244 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.528 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 10.3 t90 -63.91 -25.73 68.28 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.132 . . . . 75.200000000000003 107.968 -179.911 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.411 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -56.78 -30.25 63.47 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.556 1.16 . . . . 55.119999999999997 109.254 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 5.5 t -53.08 -32.48 47.3 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.508 1.13 . . . . 72.099999999999994 109.983 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.27 -44.92 68.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.586 1.179 . . . . 61.32 109.292 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.6 m95 . . . . . 0 C--N 1.325 -0.494 0 N-CA-C 108.006 -1.109 . . . . 73.319999999999993 108.006 -179.994 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.2 tt . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.279 -0.637 . . . . 55.229999999999997 109.279 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -95.0 14.87 64.58 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.495 1.122 . . . . 62.450000000000003 110.981 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -75.37 -22.1 57.79 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.532 0.783 . . . . 71.319999999999993 109.283 -179.927 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -61.63 -44.56 96.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.564 1.165 . . . . 63.219999999999999 109.268 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.46 ' CD2' ' C ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -68.22 -33.27 74.1 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.451 1.094 . . . . 62.130000000000003 111.02 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 16.9 tp -69.64 -33.35 72.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 71.219999999999999 109.29 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.26 -34.18 55.33 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.458 1.099 . . . . 74.540000000000006 110.987 179.944 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.408 ' O ' ' HB3' ' A' ' 12' ' ' ALA . 2.7 m-30 -65.64 -46.61 78.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 0.776 . . . . 70.120000000000005 110.966 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -68.28 -41.61 80.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 74.530000000000001 109.248 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -59.0 -24.7 58.64 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.435 1.084 . . . . 73.409999999999997 110.958 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . 0.408 ' HB3' ' O ' ' A' ' 9' ' ' PHE . . . -54.9 -44.24 73.97 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 0.778 . . . . 44.329999999999998 109.298 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -59.32 -25.36 64.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 54.020000000000003 109.27 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.91 -58.49 5.23 Favored Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.46 1.1 . . . . 63.43 110.983 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.5 t -54.04 -25.9 23.8 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.522 0.778 . . . . 64.109999999999999 110.023 179.949 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 18.1 ttpt -64.78 -58.71 5.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.567 1.167 . . . . 64.409999999999997 109.36 179.94 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 13.8 mmtp . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 74.340000000000003 109.302 -179.99 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.24 -0.652 . . . . 72.319999999999993 109.24 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -128.52 154.49 46.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 70.430000000000007 109.292 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -57.19 -49.48 75.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 74.319999999999993 110.246 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -51.99 -48.99 64.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 74.310000000000002 110.245 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 15.2 mt-10 -57.36 -32.63 66.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.149 . . . . 63.530000000000001 110.307 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.414 ' HA ' HD13 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -74.06 -41.43 61.76 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 65.349999999999994 109.24 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -65.75 -29.86 70.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.575 1.172 . . . . 74.040000000000006 109.303 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 24.8 tt0 -57.77 -43.56 85.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.162 . . . . 54.229999999999997 110.36 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.463 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -61.03 -33.16 72.84 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.107 . . . . 74.430000000000007 109.288 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . 0.533 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 1.5 t0 -57.03 -56.89 15.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 60.119999999999997 109.285 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.25 -34.47 77.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.435 1.084 . . . . 74.319999999999993 109.265 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.417 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 6.0 t90 -58.81 -31.68 68.66 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.52 1.138 . . . . 53.310000000000002 107.973 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.533 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -54.78 -28.41 48.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.559 1.162 . . . . 62.530000000000001 109.308 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 23.7 p -57.12 -32.39 66.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.619 1.199 . . . . 74.340000000000003 110.017 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -53.41 -20.98 5.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 75.140000000000001 109.266 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 45.5 m95 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 74.420000000000002 107.972 179.977 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 10.9 tt . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.324 -0.621 . . . . 75.239999999999995 109.324 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -81.63 -5.86 89.56 Favored Glycine 0 CA--C 1.532 1.119 0 O-C-N 124.563 1.164 . . . . 75.5 110.979 -179.94 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.46 -24.38 67.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.591 0.818 . . . . 53.420000000000002 109.314 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.11 -30.68 71.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 65.420000000000002 109.287 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.9 t80 -85.98 -31.52 22.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.555 1.159 . . . . 70.219999999999999 111.007 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -58.91 -45.01 91.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.112 . . . . 62.43 109.326 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -52.45 -42.82 57.78 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.521 1.138 . . . . 74.439999999999998 110.981 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.5 t80 -62.82 -54.87 32.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 0.794 . . . . 73.430000000000007 110.996 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 31.7 mt -57.55 -23.68 51.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 74.120000000000005 109.326 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -53.62 -45.84 67.33 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.493 1.12 . . . . 42.5 110.968 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -70.25 -48.94 54.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 0.764 . . . . 25.530000000000001 109.288 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.41 ' O ' ' N ' ' A' ' 17' ' ' LYS . . . -56.94 -27.18 60.77 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.118 . . . . 72.340000000000003 109.239 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -49.34 -60.04 6.58 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.547 1.154 . . . . 61.399999999999999 111.002 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.3 t -78.66 -58.38 3.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 0.765 . . . . 74.239999999999995 110.042 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 22.1 mttt -46.4 -61.36 1.83 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.146 . . . . 71.540000000000006 109.269 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.41 ' N ' ' O ' ' A' ' 13' ' ' ALA . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.552 1.157 . . . . 62.439999999999998 109.29 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 12.7 mtpt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.324 -0.621 . . . . 73.420000000000002 109.324 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER 172.32 164.5 0.11 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 64.450000000000003 109.316 179.895 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -68.71 -44.31 74.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 74.530000000000001 110.294 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -57.2 -38.39 73.61 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.516 1.135 . . . . 65.230000000000004 110.325 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -59.21 -32.21 69.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.135 . . . . 51.25 110.305 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -73.27 -42.58 62.3 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 30.329999999999998 109.284 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -63.91 -29.67 70.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.155 . . . . 50.350000000000001 109.358 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -58.89 -39.76 82.39 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.458 1.099 . . . . 73.129999999999995 110.376 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.511 ' O ' HD13 ' A' ' 27' ' ' LEU . 0.5 OUTLIER -64.74 -32.39 74.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 64.010000000000005 109.3 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -55.99 -46.02 78.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 64.430000000000007 109.298 179.944 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.3 ttmt -74.22 -30.97 62.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 75.239999999999995 109.226 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.417 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 7.5 t90 -58.56 -30.51 67.2 Favored 'General case' 0 C--N 1.324 -0.519 0 N-CA-C 107.98 -1.118 . . . . 71.25 107.98 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.8 -28.4 48.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 62.409999999999997 109.29 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 49.4 m -57.03 -32.42 66.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 75.219999999999999 110.008 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.21 -21.13 4.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 50.299999999999997 109.283 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 45.3 m95 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 71.430000000000007 107.99 -179.958 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . 0.729 HD12 ' HB3' ' A' ' 4' ' ' ALA . 14.7 pt . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.269 -0.641 . . . . 44.509999999999998 109.269 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -83.82 -7.91 85.1 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.526 1.141 . . . . 71.319999999999993 110.989 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . 0.729 ' HB3' HD12 ' A' ' 2' ' ' ILE . . . -62.25 -49.5 75.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 0.763 . . . . 64.400000000000006 109.346 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.412 HD13 ' HA ' ' A' ' 5' ' ' LEU . 0.0 OUTLIER -51.79 -53.45 39.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.552 1.157 . . . . 71.030000000000001 109.27 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 53.2 t80 -46.72 -41.14 14.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 74.409999999999997 111.038 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 tp -61.6 -35.62 78.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 73.140000000000001 109.354 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . 0.406 ' N ' ' O ' ' A' ' 5' ' ' LEU . . . -72.95 -60.25 3.97 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.47 1.106 . . . . 71.329999999999998 111.053 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -48.89 -50.11 36.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 0.769 . . . . 65.230000000000004 110.937 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -70.92 -30.99 67.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 74.420000000000002 109.316 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -60.55 -31.29 74.25 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.554 1.159 . . . . 64.030000000000001 110.967 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.43 -47.86 83.82 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.601 0.824 . . . . 64.510000000000005 109.329 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -61.97 -25.15 67.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 64.109999999999999 109.325 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.72 -57.09 10.45 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.553 1.158 . . . . 63.030000000000001 111.009 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -49.7 -23.04 1.56 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.604 0.826 . . . . 64.329999999999998 109.966 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.3 mmpp? -83.64 -68.92 0.67 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 62.219999999999999 109.267 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.7 tptt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 74.420000000000002 109.307 -179.999 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 4.4 mttt . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.321 -0.622 . . . . 73.510000000000005 109.321 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 5.0 m120 -146.0 -66.69 0.29 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 55.219999999999999 109.278 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -66.66 -28.81 68.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.569 1.168 . . . . 74.519999999999996 110.305 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -65.52 -49.13 70.08 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.557 1.16 . . . . 73.319999999999993 110.289 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 88.0 mt-10 -55.31 -33.54 63.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 72.140000000000001 110.3 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 3.1 tm? -73.76 -37.97 64.87 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.519 1.137 . . . . 64.409999999999997 109.335 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.48 -33.67 76.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 74.230000000000004 109.333 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -54.68 -46.34 74.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.526 1.141 . . . . 73.140000000000001 110.331 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.463 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -64.89 -32.76 74.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.137 . . . . 61.43 109.288 179.954 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . 0.495 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 0.3 OUTLIER -57.99 -41.93 84.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 65.430000000000007 109.315 179.952 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.12 -37.56 66.62 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.554 1.159 . . . . 75.319999999999993 109.257 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.585 ' CZ2' HD13 ' A' ' 33' ' ' LEU . 7.0 t90 -64.96 -27.23 68.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 1.158 . . . . 71.120000000000005 108.02 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.495 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -54.5 -29.88 51.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 50.219999999999999 109.27 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.65 -33.69 48.16 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.551 1.157 . . . . 71.230000000000004 109.932 -179.935 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.585 HD13 ' CZ2' ' A' ' 30' ' ' TRP . 0.3 OUTLIER -53.88 -49.65 68.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.152 . . . . 75.030000000000001 109.323 -179.989 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 58.1 m95 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 64.319999999999993 108.01 179.968 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . 0.569 HD12 ' O ' ' A' ' 2' ' ' ILE . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.31 -0.626 . . . . 74.349999999999994 109.31 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . 0.418 ' N ' HG13 ' A' ' 2' ' ' ILE . . . -82.8 0.39 89.59 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.47 1.106 . . . . 75.319999999999993 111.028 179.944 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -85.92 -32.58 21.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 0.759 . . . . 64.129999999999995 109.24 -179.899 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -65.1 -33.11 75.25 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 74.349999999999994 109.324 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.441 ' HA ' ' CE1' ' A' ' 9' ' ' PHE . 4.0 t80 -55.21 -38.76 68.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 72.230000000000004 111.022 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -70.22 -31.71 69.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 73.439999999999998 109.29 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -55.35 -25.43 40.94 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.501 1.125 . . . . 73.329999999999998 111.049 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.441 ' CE1' ' HA ' ' A' ' 6' ' ' PHE . 12.2 m-30 -71.17 -41.48 70.32 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 0.756 . . . . 75.030000000000001 111.013 179.917 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.9 mt -76.74 -28.98 55.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 60.109999999999999 109.322 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -61.64 -21.8 60.99 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.519 1.137 . . . . 64.230000000000004 110.994 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -75.36 -36.94 60.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.39 0.7 . . . . 71.319999999999993 109.264 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.05 -26.33 62.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.097 . . . . 75.109999999999999 109.296 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -64.11 -60.62 6.97 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.541 1.151 . . . . 64.019999999999996 110.969 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.2 t -53.82 -42.05 68.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 0.759 . . . . 72.219999999999999 109.923 -179.928 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.6 mttm -47.08 -70.5 0.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 65.010000000000005 109.347 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.549 1.156 . . . . 74.109999999999999 109.368 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . 0.421 ' CG ' ' N ' ' A' ' 20' ' ' ASN . 4.9 tttt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.34 -0.615 . . . . 71.540000000000006 109.34 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.421 ' N ' ' CG ' ' A' ' 19' ' ' LYS . 7.1 m-20 -131.8 103.52 6.39 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 63.240000000000002 109.325 179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -60.54 -39.33 87.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 75.310000000000002 110.363 179.936 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -59.53 -45.59 91.34 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 72.209999999999994 110.272 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -64.73 -33.39 75.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 75.200000000000003 110.294 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.67 -37.73 73.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 74.450000000000003 109.308 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.8 tp -64.76 -29.64 70.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 75.109999999999999 109.28 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -54.58 -44.52 73.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 71.340000000000003 110.266 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.01 -33.06 75.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 63.219999999999999 109.282 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -56.72 -51.55 68.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 74.319999999999993 109.367 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.3 -32.96 67.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 63.32 109.327 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 12.2 t90 -58.77 -28.28 65.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 75.150000000000006 108.033 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.93 -28.76 53.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 42.210000000000001 109.25 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.6 p -53.64 -32.89 53.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 73.319999999999993 110.019 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -59.82 -47.73 84.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 74.040000000000006 109.246 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 13.4 m95 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 72.329999999999998 108.004 -179.997 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 3.0 pt . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.254 -0.647 . . . . 64.219999999999999 109.254 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -103.46 -42.46 2.01 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.62 1.2 . . . . 64.400000000000006 110.97 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -54.56 -20.83 8.68 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.555 0.797 . . . . 73.230000000000004 109.262 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 55.2 tp -58.92 -44.78 91.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 72.239999999999995 109.328 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.5 t80 -66.42 -38.85 88.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 74.310000000000002 110.961 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.1 tt -53.33 -43.71 67.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.452 1.095 . . . . 65.420000000000002 109.348 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.72 -36.94 92.95 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.433 1.083 . . . . 73.420000000000002 110.993 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -58.96 -45.24 91.0 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 0.761 . . . . 73.430000000000007 110.995 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 30.4 mt -74.04 -43.69 57.0 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.416 1.072 . . . . 74.450000000000003 109.338 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -49.13 -25.92 5.87 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.472 1.107 . . . . 51.409999999999997 110.998 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -76.27 -49.24 17.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 0.803 . . . . 42.310000000000002 109.277 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -57.94 -35.29 70.89 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.513 1.133 . . . . 73.299999999999997 109.238 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.46 -58.31 6.62 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.54 1.15 . . . . 64.519999999999996 110.985 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 51.5 p -50.31 -30.01 11.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.446 0.733 . . . . 51.130000000000003 109.997 -179.936 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 22.5 tttt -64.7 -66.0 0.6 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 74.319999999999993 109.28 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.3 mppp? . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 74.140000000000001 109.316 -179.943 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.278 -0.638 . . . . 72.129999999999995 109.278 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.6 m120 -81.8 116.46 21.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 73.299999999999997 109.357 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -71.12 -36.97 72.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 74.099999999999994 110.286 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 17.3 mt-30 -52.81 -43.09 65.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 73.120000000000005 110.309 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -55.73 -33.59 64.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.444 1.09 . . . . 74.439999999999998 110.295 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -72.08 -41.22 67.6 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.481 1.113 . . . . 71.239999999999995 109.302 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.62 -29.52 68.86 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.508 1.13 . . . . 71.409999999999997 109.392 179.936 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -54.64 -43.63 72.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 73.430000000000007 110.326 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.431 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -62.27 -35.73 79.89 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 70.239999999999995 109.333 179.94 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . 0.41 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 2.9 t0 -57.71 -56.04 27.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.591 1.182 . . . . 43.520000000000003 109.295 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.61 -31.32 72.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.562 1.164 . . . . 72.540000000000006 109.294 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.753 ' CZ2' HD22 ' A' ' 33' ' ' LEU . 18.2 t90 -58.61 -24.56 61.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 63.240000000000002 108.009 -179.927 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.41 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -55.48 -30.31 60.36 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.496 1.123 . . . . 61.420000000000002 109.304 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 3.1 t -52.72 -32.7 44.31 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.548 1.155 . . . . 55.329999999999998 109.996 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.753 HD22 ' CZ2' ' A' ' 30' ' ' TRP . 0.3 OUTLIER -53.47 -35.98 61.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 61.43 109.276 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 24.9 m95 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 74.019999999999996 108.002 -179.971 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.248 -0.649 . . . . 75.239999999999995 109.248 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -73.55 -33.7 58.0 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.504 1.127 . . . . 63.32 110.981 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -78.51 -17.18 56.61 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.469 0.746 . . . . 62.310000000000002 109.325 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.401 ' O ' ' N ' ' A' ' 8' ' ' GLY . 27.9 tp -66.47 -30.14 70.41 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 73.25 109.297 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.545 ' CZ ' HD11 ' A' ' 10' ' ' LEU . 35.8 t80 -44.94 -38.27 4.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 73.0 111.016 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -58.2 -42.08 85.36 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.471 1.107 . . . . 64.239999999999995 109.285 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . 0.469 ' O ' ' HB2' ' A' ' 12' ' ' ALA . . . -70.22 -24.3 76.72 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.535 1.147 . . . . 65.219999999999999 110.96 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -64.03 -52.6 58.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 0.786 . . . . 73.549999999999997 110.961 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.545 HD11 ' CZ ' ' A' ' 6' ' ' PHE . 10.7 mt -77.79 -26.7 49.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 75.219999999999999 109.306 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -78.2 -23.85 64.98 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.456 1.097 . . . . 74.439999999999998 110.984 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . 0.469 ' HB2' ' O ' ' A' ' 8' ' ' GLY . . . -64.06 -40.13 95.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 0.788 . . . . 65.310000000000002 109.267 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -56.46 -25.44 50.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.149 . . . . 64.209999999999994 109.27 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -65.89 -57.22 11.32 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.497 1.123 . . . . 72.430000000000007 111.032 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -55.59 -32.42 63.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.536 0.786 . . . . 75.430000000000007 109.973 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 35.5 mttp -69.24 -57.57 5.17 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.363 1.039 . . . . 63.140000000000001 109.298 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.448 ' CD ' ' N ' ' A' ' 17' ' ' LYS . 0.9 OUTLIER . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.535 1.147 . . . . 72.129999999999995 109.288 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 6.1 mtmt . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.248 -0.649 . . . . 53.210000000000001 109.248 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 29.6 m-80 -150.79 103.26 3.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 74.430000000000007 109.306 -179.931 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -61.89 -30.12 70.66 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 71.329999999999998 110.284 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.408 ' N ' ' OE1' ' A' ' 22' ' ' GLN . 0.2 OUTLIER -54.15 -37.81 64.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 61.340000000000003 110.232 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 78.2 mt-10 -59.06 -34.19 71.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 70.219999999999999 110.285 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.491 HD22 ' HA ' ' A' ' 24' ' ' LEU . 0.4 OUTLIER -74.4 -35.94 63.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.571 1.17 . . . . 73.010000000000005 109.378 179.969 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 2.9 tp -66.48 -33.42 75.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.565 1.165 . . . . 75.019999999999996 109.245 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -54.51 -39.77 67.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 72.329999999999998 110.364 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.432 ' O ' HD13 ' A' ' 27' ' ' LEU . 0.2 OUTLIER -67.81 -31.98 72.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.59 1.181 . . . . 63.109999999999999 109.296 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . 0.614 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 0.0 OUTLIER -57.33 -51.31 69.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.557 1.161 . . . . 62.140000000000001 109.294 179.982 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . 0.428 ' N ' ' CG ' ' A' ' 28' ' ' ASP . 11.2 mtmt -64.98 -37.44 87.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.433 1.083 . . . . 70.439999999999998 109.288 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.532 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 10.9 t90 -59.86 -24.83 64.54 Favored 'General case' 0 C--N 1.324 -0.51 0 N-CA-C 107.995 -1.113 . . . . 65.040000000000006 107.995 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.614 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -58.17 -29.78 65.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 54.149999999999999 109.281 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 6.2 t -52.72 -32.65 44.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 63.32 109.975 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.21 -37.76 62.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 63.509999999999998 109.322 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 29.0 m95 . . . . . 0 C--N 1.326 -0.437 0 N-CA-C 108.01 -1.107 . . . . 74.109999999999999 108.01 179.961 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.335 -0.617 . . . . 73.519999999999996 109.335 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -74.61 -6.18 76.08 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.511 1.132 . . . . 33.520000000000003 110.987 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -86.55 -32.87 20.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 0.754 . . . . 72.239999999999995 109.332 179.918 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 58.3 mt -59.0 -39.2 81.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 73.129999999999995 109.246 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -62.09 -39.39 92.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 72.400000000000006 111.027 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 20.5 tp -67.7 -36.49 80.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 72.140000000000001 109.236 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.55 -27.71 72.86 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.458 1.099 . . . . 72.450000000000003 111.039 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -62.05 -51.96 65.88 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.448 0.734 . . . . 64.540000000000006 111.018 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 5.1 mt -70.33 -47.55 60.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 73.409999999999997 109.299 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -48.19 -35.11 13.66 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.449 1.093 . . . . 73.420000000000002 110.964 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -70.13 -43.47 70.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.529 0.782 . . . . 63.149999999999999 109.284 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -59.48 -24.34 63.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 64.040000000000006 109.317 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -62.22 -56.64 20.91 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.477 1.111 . . . . 65.340000000000003 111.019 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.2 m -48.47 -47.68 38.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.561 0.8 . . . . 72.140000000000001 110.012 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.1 tptt -48.12 -62.74 1.32 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.459 1.099 . . . . 73.230000000000004 109.278 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 8.7 mmtt . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 72.319999999999993 109.259 -179.968 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 19.3 mmtt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.295 -0.631 . . . . 73.0 109.295 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.5 t-20 -159.84 -57.72 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.565 1.166 . . . . 73.239999999999995 109.28 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.5 pm0 -74.54 -29.64 61.45 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.483 1.114 . . . . 71.540000000000006 110.259 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.3 tt0 -68.03 -37.62 81.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 75.400000000000006 110.308 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -58.09 -31.69 67.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 72.25 110.246 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -73.08 -36.25 66.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 52.439999999999998 109.252 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.78 -36.68 80.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 72.430000000000007 109.257 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.63 -42.54 71.36 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 64.030000000000001 110.286 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.447 ' O ' HD13 ' A' ' 27' ' ' LEU . 0.3 OUTLIER -68.96 -31.25 69.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.115 . . . . 52.25 109.217 -179.95 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . 0.418 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 15.8 t70 -58.99 -42.2 89.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.423 1.077 . . . . 74.209999999999994 109.275 -179.941 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.34 -33.18 63.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.434 1.084 . . . . 61.009999999999998 109.315 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.52 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 19.2 t90 -61.25 -20.81 63.26 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.934 -1.136 . . . . 70.329999999999998 107.934 -179.919 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.418 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -59.74 -29.32 68.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 70.129999999999995 109.258 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 25.1 t -53.82 -32.75 53.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 44.310000000000002 109.96 -179.943 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.404 HD13 ' CE2' ' A' ' 30' ' ' TRP . 0.2 OUTLIER -54.89 -39.55 68.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 63.520000000000003 109.297 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 38.0 m95 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.149 . . . . 73.129999999999995 108.022 179.993 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 3.0 pt . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.33 -0.618 . . . . 54.229999999999997 109.33 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -54.7 -44.61 80.0 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.395 1.06 . . . . 71.430000000000007 110.973 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -75.83 -47.53 25.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 0.784 . . . . 70.430000000000007 109.244 -179.925 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -54.78 -29.22 53.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 65.329999999999998 109.29 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 42.7 t80 -48.84 -38.76 23.26 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 74.140000000000001 111.016 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.3 mt -70.22 -44.21 69.07 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.502 1.126 . . . . 75.319999999999993 109.346 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.64 -26.25 71.92 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.443 1.09 . . . . 73.409999999999997 111.008 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 12.5 t80 -76.67 -45.42 29.8 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 0.734 . . . . 74.439999999999998 111.073 179.911 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.662 ' O ' HD12 ' A' ' 10' ' ' LEU . 0.1 OUTLIER -69.42 -31.91 70.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 73.019999999999996 109.363 179.924 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -49.53 -34.72 20.59 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.456 1.098 . . . . 53.310000000000002 110.966 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.29 -37.89 84.82 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.49 0.759 . . . . 60.350000000000001 109.274 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -69.95 -23.91 63.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 64.019999999999996 109.313 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -63.49 -59.96 8.1 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.535 1.147 . . . . 72.120000000000005 110.986 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 50.6 p -57.31 -36.18 70.79 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.448 0.734 . . . . 64.430000000000007 109.968 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -52.23 -67.78 0.22 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 73.409999999999997 109.259 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.432 1.083 . . . . 71.549999999999997 109.336 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 21' ' ' GLU . 4.5 mttt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.305 -0.628 . . . . 73.450000000000003 109.305 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.424 ' N ' ' ND2' ' A' ' 20' ' ' ASN . 0.1 OUTLIER -38.89 98.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 72.299999999999997 109.312 -179.953 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 19' ' ' LYS . 15.2 mt-10 -56.64 -28.26 60.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 75.150000000000006 110.265 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 3.0 tm0? -55.1 -51.17 67.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 71.230000000000004 110.258 -179.939 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -57.25 -32.12 66.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 64.519999999999996 110.304 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -72.52 -35.53 68.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.419 1.074 . . . . 73.140000000000001 109.309 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -71.57 -27.87 63.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 70.319999999999993 109.41 179.899 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -64.01 -34.91 79.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.122 . . . . 64.400000000000006 110.348 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.32 -31.3 72.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 70.540000000000006 109.295 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . 0.541 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 9.8 t70 -56.52 -47.75 78.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 43.100000000000001 109.283 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.6 mmmm -69.92 -35.15 74.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 75.420000000000002 109.304 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.468 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 12.3 t90 -66.64 -26.32 67.0 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 74.420000000000002 108.03 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.541 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -55.06 -29.5 57.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 73.019999999999996 109.314 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 7.4 t -53.08 -32.75 48.76 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.531 1.144 . . . . 60.32 110.034 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.445 HD13 ' CE2' ' A' ' 30' ' ' TRP . 0.2 OUTLIER -54.88 -48.18 73.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 62.43 109.301 179.949 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 32.8 m95 . . . . . 0 C--N 1.325 -0.492 0 N-CA-C 107.955 -1.128 . . . . 72.420000000000002 107.955 -179.986 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.8 pp . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.322 -0.622 . . . . 71.409999999999997 109.322 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -103.98 10.0 51.47 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.594 1.184 . . . . 73.230000000000004 110.981 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -70.0 -26.6 64.15 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.409 0.711 . . . . 70.549999999999997 109.276 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 6.3 tp -67.17 -28.7 68.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.376 1.048 . . . . 72.519999999999996 109.266 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 8.1 t80 -74.46 -35.12 63.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.517 1.136 . . . . 71.310000000000002 111.0 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 7.9 mp -53.06 -30.65 37.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 72.109999999999999 109.26 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.84 -32.17 57.3 Favored Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.405 1.065 . . . . 70.140000000000001 111.078 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 63.9 t80 -76.62 -54.51 6.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.433 0.726 . . . . 72.219999999999999 111.041 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.661 HD12 ' C ' ' A' ' 10' ' ' LEU . 0.3 OUTLIER -64.11 -37.13 86.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 72.340000000000003 109.227 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -56.93 -53.19 46.24 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.451 1.095 . . . . 72.239999999999995 110.974 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.31 -42.95 92.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 0.745 . . . . 72.409999999999997 109.396 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.1 -42.68 86.2 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 54.409999999999997 109.328 179.94 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -63.12 -57.43 15.62 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.427 1.079 . . . . 71.209999999999994 110.996 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 21.2 t -47.9 -59.53 3.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 0.754 . . . . 70.439999999999998 109.994 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -48.86 -72.5 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 60.119999999999997 109.246 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 74.109999999999999 109.333 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 15.8 mtmt . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.267 -0.642 . . . . 71.430000000000007 109.267 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -123.71 129.44 51.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.138 . . . . 71.019999999999996 109.344 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 24.3 pt-20 -74.81 -36.86 62.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 61.119999999999997 110.244 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.31 -34.98 72.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 71.420000000000002 110.315 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 64.8 mt-10 -69.17 -33.95 74.19 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 71.349999999999994 110.203 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -75.31 -35.72 61.21 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.506 1.129 . . . . 53.310000000000002 109.291 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.46 -32.35 68.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 72.319999999999993 109.364 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 18.6 tp10 -61.05 -37.04 81.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 64.5 110.333 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.442 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.3 OUTLIER -59.9 -33.85 72.41 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.472 1.108 . . . . 61.420000000000002 109.31 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . 0.414 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 9.1 t0 -57.56 -42.93 84.02 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.44 1.087 . . . . 70.140000000000001 109.299 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.0 ttmm -74.79 -29.27 61.05 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.501 1.125 . . . . 65.310000000000002 109.232 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.603 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 12.9 t90 -70.64 -20.28 62.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 71.349999999999994 108.0 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.414 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -53.77 -31.0 47.08 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 41.310000000000002 109.293 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 37.4 t -52.49 -32.26 39.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.095 . . . . 65.540000000000006 109.978 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.663 ' O ' HD13 ' A' ' 33' ' ' LEU . 0.6 OUTLIER -52.41 -52.49 53.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 71.319999999999993 109.297 179.948 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 44.4 m95 . . . . . 0 C--N 1.325 -0.464 0 N-CA-C 107.962 -1.125 . . . . 74.140000000000001 107.962 -179.951 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 19.7 pt . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.365 -0.605 . . . . 72.409999999999997 109.365 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -70.49 -28.04 71.72 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.54 1.15 . . . . 62.32 111.009 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -83.16 -13.48 55.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 0.784 . . . . 72.129999999999995 109.361 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 7.6 tp -70.86 -44.27 66.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 74.150000000000006 109.332 179.925 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.451 ' CD1' ' C ' ' A' ' 6' ' ' PHE . 0.8 OUTLIER -83.33 -32.97 26.01 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 71.439999999999998 111.083 179.964 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.537 ' O ' HD23 ' A' ' 7' ' ' LEU . 8.9 tt -68.16 -30.9 70.12 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.426 1.079 . . . . 41.210000000000001 109.316 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.67 -38.59 42.77 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.569 1.168 . . . . 73.109999999999999 111.007 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -68.17 -50.32 55.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 0.733 . . . . 73.209999999999994 110.993 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.02 -35.54 61.95 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.411 1.069 . . . . 74.310000000000002 109.259 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -54.39 -33.03 52.76 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.548 1.155 . . . . 63.100000000000001 111.026 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.52 -42.06 77.79 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 0.764 . . . . 75.150000000000006 109.29 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -70.34 -32.95 70.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 72.010000000000005 109.235 -179.933 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -51.62 -56.92 13.46 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.469 1.106 . . . . 53.039999999999999 110.976 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -53.52 -46.82 70.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.44 0.73 . . . . 73.409999999999997 109.93 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 3.1 mmmp? -52.68 -63.73 1.05 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 65.239999999999995 109.322 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.1 mptp? . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 73.239999999999995 109.333 179.983 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . 0.409 ' O ' ' N ' ' A' ' 22' ' ' GLN . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.274 -0.639 . . . . 74.120000000000005 109.274 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 11.3 m120 -46.5 -53.99 10.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.42 1.075 . . . . 61.109999999999999 109.286 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.1 tt0 -57.79 -27.92 63.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.547 1.154 . . . . 72.25 110.272 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.409 ' N ' ' O ' ' A' ' 19' ' ' LYS . 1.6 tt0 -65.44 -34.53 78.5 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.554 1.159 . . . . 62.350000000000001 110.315 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.8 mm-40 -60.69 -31.09 70.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 70.400000000000006 110.337 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.446 HD22 ' HA ' ' A' ' 24' ' ' LEU . 2.2 tm? -75.67 -34.8 60.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 72.219999999999999 109.293 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -73.47 -29.4 62.5 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.127 . . . . 63.329999999999998 109.289 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 10.4 tt0 -56.99 -40.06 75.84 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.567 1.167 . . . . 72.140000000000001 110.273 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.85 -32.56 73.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.432 1.082 . . . . 62.530000000000001 109.273 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . 0.468 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 1.2 t70 -58.35 -46.78 85.61 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.498 1.124 . . . . 65.540000000000006 109.275 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.1 pttt -72.75 -29.29 63.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 54.109999999999999 109.306 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.592 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 12.4 t90 -72.05 -20.33 61.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.587 1.179 . . . . 73.519999999999996 108.041 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.468 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -53.87 -31.04 48.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.562 1.164 . . . . 75.439999999999998 109.281 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 73.1 p -52.4 -32.25 37.99 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.145 . . . . 60.240000000000002 109.98 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.663 ' O ' HD13 ' A' ' 33' ' ' LEU . 0.6 OUTLIER -52.5 -52.48 54.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.106 . . . . 35.100000000000001 109.293 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 41.4 m95 . . . . . 0 C--N 1.325 -0.499 0 N-CA-C 107.992 -1.114 . . . . 73.25 107.992 -179.975 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.5 pp . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.318 -0.623 . . . . 71.129999999999995 109.318 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -87.89 10.25 71.12 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.53 1.144 . . . . 52.43 111.0 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -84.32 -8.02 59.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 0.745 . . . . 74.040000000000006 109.259 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.416 HD22 ' HA ' ' A' ' 5' ' ' LEU . 0.4 OUTLIER -62.71 -50.34 71.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 64.200000000000003 109.244 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -54.53 -38.46 66.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 73.530000000000001 111.079 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.95 -30.25 58.5 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.544 1.152 . . . . 70.450000000000003 109.335 179.943 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -73.71 -40.62 45.22 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.525 1.14 . . . . 33.420000000000002 110.949 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -57.21 -52.89 63.48 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 0.766 . . . . 75.140000000000001 111.037 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 12.6 mt -73.22 -42.45 62.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 75.200000000000003 109.32 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -57.02 -26.6 55.9 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.48 1.113 . . . . 71.340000000000003 111.072 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -60.05 -46.91 87.96 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.52 0.776 . . . . 71.340000000000003 109.327 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.6 -26.49 63.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 64.409999999999997 109.294 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.87 -56.15 13.96 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.517 1.136 . . . . 52.229999999999997 111.007 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.4 t -57.77 -17.49 15.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 0.767 . . . . 41.32 110.02 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.9 mmtm -79.92 -75.44 0.26 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.425 1.078 . . . . 72.040000000000006 109.314 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.429 1.081 . . . . 73.150000000000006 109.295 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 12.2 mtpt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.337 -0.616 . . . . 73.540000000000006 109.337 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER 178.8 129.32 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 75.349999999999994 109.237 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.2 mt-10 -73.89 -35.88 64.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.086 . . . . 72.340000000000003 110.266 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . 0.485 ' CA ' ' OE1' ' A' ' 22' ' ' GLN . 0.0 OUTLIER -55.29 -41.16 71.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 65.109999999999999 110.284 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 70.8 mt-10 -58.85 -32.75 69.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 72.109999999999999 110.252 -179.925 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.96 -43.51 62.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.504 1.127 . . . . 75.349999999999994 109.315 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 2.8 tp -66.47 -29.06 69.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.472 1.107 . . . . 74.319999999999993 109.262 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 8.0 tt0 -57.51 -34.17 68.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 64.5 110.351 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.42 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.3 OUTLIER -67.2 -30.99 71.08 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.542 1.151 . . . . 75.310000000000002 109.302 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 4.5 t70 -57.21 -53.38 58.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 74.200000000000003 109.292 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.21 -29.8 67.84 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 71.439999999999998 109.337 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.6 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 13.0 t90 -58.9 -20.35 50.72 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.005 -1.109 . . . . 73.310000000000002 108.005 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.67 -31.14 46.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 74.209999999999994 109.321 179.925 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.38 -32.22 37.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 63.130000000000003 110.056 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.658 ' O ' HD13 ' A' ' 33' ' ' LEU . 0.6 OUTLIER -52.57 -52.4 55.2 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.107 . . . . 61.399999999999999 109.262 -179.965 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 73.2 m95 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 74.109999999999999 107.984 -179.984 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.252 -0.647 . . . . 75.109999999999999 109.252 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -87.76 16.84 48.68 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.453 1.096 . . . . 61.009999999999998 111.02 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -71.76 -34.69 69.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.527 0.781 . . . . 60.130000000000003 109.352 179.931 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -51.32 -43.57 61.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 54.109999999999999 109.247 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -58.84 -43.59 90.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 54.409999999999997 111.044 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.489 ' O ' ' CD1' ' A' ' 10' ' ' LEU . 0.2 OUTLIER -59.26 -29.71 67.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.095 . . . . 70.200000000000003 109.278 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -84.86 -22.1 53.93 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.597 1.186 . . . . 63.539999999999999 110.979 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -76.44 -52.3 10.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 0.79 . . . . 75.439999999999998 110.93 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 1.029 HD13 ' N ' ' A' ' 11' ' ' GLY . 0.0 OUTLIER -66.66 -23.15 66.11 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.565 1.166 . . . . 53.43 109.346 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . 1.029 ' N ' HD13 ' A' ' 10' ' ' LEU . . . -56.77 -49.62 69.28 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.465 1.103 . . . . 52.43 110.98 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.43 -44.02 68.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 0.745 . . . . 63.219999999999999 109.331 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -66.43 -31.48 72.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.149 . . . . 73.209999999999994 109.324 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -64.31 -59.9 7.79 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.529 1.143 . . . . 60.119999999999997 111.011 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -48.8 -52.02 26.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 0.744 . . . . 74.109999999999999 110.006 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 2.3 tppp? -45.82 -67.42 0.28 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.417 1.073 . . . . 72.349999999999994 109.349 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 10.4 mmtp . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.545 1.153 . . . . 74.519999999999996 109.326 179.951 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.268 -0.641 . . . . 70.409999999999997 109.268 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -141.0 117.33 10.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.099 . . . . 74.510000000000005 109.297 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -70.11 -33.99 72.54 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.576 1.172 . . . . 74.040000000000006 110.307 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -58.31 -42.06 85.85 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.545 1.153 . . . . 64.329999999999998 110.316 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 11.5 mt-10 -54.49 -31.91 56.85 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.512 1.132 . . . . 54.240000000000002 110.301 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 10.8 tp -74.86 -37.43 62.2 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.558 1.161 . . . . 64.120000000000005 109.339 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.6 tp -68.57 -26.98 65.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 75.239999999999995 109.287 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -58.13 -46.51 85.49 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 54.520000000000003 110.241 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.483 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -55.05 -35.38 64.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 74.230000000000004 109.348 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . 0.472 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 11.9 t0 -56.05 -37.52 69.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 54.530000000000001 109.29 -179.944 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.87 -33.47 62.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 73.340000000000003 109.275 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.589 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 12.8 t90 -74.65 -20.26 59.95 Favored 'General case' 0 C--N 1.326 -0.445 0 N-CA-C 108.022 -1.103 . . . . 75.420000000000002 108.022 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.472 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -53.55 -33.14 53.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.115 . . . . 73.140000000000001 109.281 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 45.5 t -52.39 -32.11 37.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.08 . . . . 71.140000000000001 110.023 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.569 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -52.58 -50.11 63.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.118 . . . . 63.32 109.18 -179.944 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 31.2 m95 . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.558 1.161 . . . . 74.230000000000004 107.933 -179.958 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.29 -0.633 . . . . 44.509999999999998 109.29 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.41 1.41 43.1 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.551 1.157 . . . . 44.420000000000002 110.99 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -76.12 -37.08 58.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 0.792 . . . . 70.239999999999995 109.322 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 13.1 tp -48.76 -51.96 26.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 62.210000000000001 109.327 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -58.34 -32.01 68.12 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.508 1.13 . . . . 74.129999999999995 111.037 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -64.35 -36.02 82.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 75.099999999999994 109.338 179.941 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -63.2 -51.62 53.58 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.533 1.146 . . . . 34.200000000000003 110.968 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -56.32 -50.69 70.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 0.779 . . . . 75.450000000000003 111.023 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.641 ' O ' HD12 ' A' ' 10' ' ' LEU . 0.1 OUTLIER -67.65 -30.94 70.63 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.448 1.092 . . . . 72.310000000000002 109.281 -179.964 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -54.18 -45.27 73.89 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.547 1.154 . . . . 70.109999999999999 111.026 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.75 -42.59 68.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 0.728 . . . . 64.209999999999994 109.348 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.27 -23.44 67.42 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.465 1.103 . . . . 73.150000000000006 109.229 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.28 -59.24 5.07 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.533 1.145 . . . . 55.130000000000003 110.968 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 3.0 t -57.93 -41.97 83.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.459 0.741 . . . . 72.409999999999997 109.986 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.9 tmtt? -45.51 -70.49 0.1 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.155 . . . . 60.32 109.349 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 7.3 tptt . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.547 1.155 . . . . 72.310000000000002 109.275 179.988 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 8.1 mtpt . . . . . 0 N--CA 1.454 -0.257 0 N-CA-C 109.263 -0.643 . . . . 72.319999999999993 109.263 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -122.0 -167.42 1.54 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 63.229999999999997 109.31 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 16.1 tt0 -65.59 -26.82 68.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 71.349999999999994 110.285 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 42.9 tt0 -61.38 -54.5 42.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 73.420000000000002 110.363 179.948 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -56.2 -31.83 63.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 71.129999999999995 110.31 179.935 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 10.0 tp -72.58 -37.92 68.04 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.508 1.13 . . . . 72.409999999999997 109.26 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -68.14 -33.06 73.78 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.467 1.104 . . . . 65.049999999999997 109.293 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -61.89 -32.05 72.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 74.409999999999997 110.345 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.501 ' O ' HD13 ' A' ' 27' ' ' LEU . 0.3 OUTLIER -72.05 -32.22 66.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.635 1.21 . . . . 71.329999999999998 109.306 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . 0.434 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 0.0 OUTLIER -58.63 -38.8 78.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 61.340000000000003 109.265 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 7.4 tttp -74.81 -29.19 61.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 74.510000000000005 109.253 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.591 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 12.9 t90 -73.38 -20.29 60.79 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.93 -1.137 . . . . 73.099999999999994 107.93 -179.925 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.434 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -53.53 -33.09 53.27 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.541 1.151 . . . . 70.400000000000006 109.274 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.46 -32.17 38.38 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 74.209999999999994 109.975 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.567 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -52.48 -50.16 63.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.145 . . . . 74.030000000000001 109.33 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 66.1 m95 . . . . . 0 C--N 1.325 -0.457 0 N-CA-C 107.993 -1.114 . . . . 74.439999999999998 107.993 179.95 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.366 -0.605 . . . . 72.340000000000003 109.366 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -83.78 4.04 83.61 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.53 1.144 . . . . 62.299999999999997 111.013 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -86.71 -11.19 51.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 0.788 . . . . 64.510000000000005 109.257 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.3 mp -71.49 -46.79 58.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.164 . . . . 73.530000000000001 109.323 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.559 ' CG ' ' N ' ' A' ' 7' ' ' LEU . 0.1 OUTLIER -79.96 -43.73 21.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 72.340000000000003 111.029 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.618 ' O ' HD13 ' A' ' 7' ' ' LEU . 1.3 tm? -59.88 -39.7 86.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.14 . . . . 64.109999999999999 109.3 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.0 -45.94 60.99 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.448 1.092 . . . . 63.299999999999997 111.011 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -48.36 -44.26 34.38 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 0.748 . . . . 62.409999999999997 110.967 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -76.46 -34.22 58.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 65.140000000000001 109.295 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -52.49 -27.16 25.13 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.529 1.143 . . . . 72.540000000000006 111.014 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -74.0 -42.33 60.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 0.751 . . . . 55.109999999999999 109.295 179.926 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -61.57 -26.08 67.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.477 1.111 . . . . 74.140000000000001 109.246 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -65.9 -57.94 9.96 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.553 1.158 . . . . 44.43 111.013 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.78 -59.19 5.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 0.761 . . . . 71.0 109.971 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 4.2 tttt -48.78 -67.45 0.27 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 74.140000000000001 109.263 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.148 . . . . 74.200000000000003 109.257 -179.936 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 35.6 mttt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.28 -0.637 . . . . 42.140000000000001 109.28 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 5.4 m-20 -139.5 -172.97 3.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.55 1.156 . . . . 63.240000000000002 109.217 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -70.97 -26.55 63.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 65.439999999999998 110.313 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -57.23 -40.61 77.92 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.462 1.101 . . . . 51.140000000000001 110.386 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 8.3 mm-40 -61.01 -33.91 74.01 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.473 1.108 . . . . 71.340000000000003 110.318 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -74.38 -33.96 63.2 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.512 1.133 . . . . 71.420000000000002 109.312 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -72.08 -28.78 63.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 62.229999999999997 109.286 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -62.47 -32.98 73.96 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 73.109999999999999 110.279 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.08 -33.43 75.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.584 1.178 . . . . 74.329999999999998 109.295 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 16.4 t70 -59.53 -43.71 93.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.563 1.164 . . . . 71.420000000000002 109.344 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 5.4 tttm -74.81 -29.17 60.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 70.450000000000003 109.281 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.593 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 12.8 t90 -68.99 -20.3 64.16 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 107.974 -1.121 . . . . 71.140000000000001 107.974 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.53 -33.08 53.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.609 1.193 . . . . 63.329999999999998 109.306 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 22.5 t -52.42 -32.21 38.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 63.219999999999999 109.967 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.556 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -52.48 -50.35 62.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 72.109999999999999 109.293 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 76.0 m95 . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 74.439999999999998 108.039 179.963 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.0 pt . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.257 -0.646 . . . . 73.510000000000005 109.257 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.23 17.31 48.04 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.462 1.101 . . . . 75.530000000000001 111.001 179.936 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -71.06 -7.69 48.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.457 0.739 . . . . 45.32 109.291 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -70.87 -28.85 64.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.585 1.178 . . . . 73.329999999999998 109.269 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -74.53 -42.29 59.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 73.030000000000001 111.017 179.941 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.3 tp -56.91 -45.41 82.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 75.310000000000002 109.281 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . 0.414 ' O ' ' N ' ' A' ' 12' ' ' ALA . . . -66.65 -37.19 92.29 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.49 1.119 . . . . 64.430000000000007 111.019 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 5.0 t80 -54.51 -47.4 73.14 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.503 0.767 . . . . 73.5 110.982 -179.916 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.95 -27.07 60.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 53.219999999999999 109.291 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -78.56 -19.96 72.56 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.441 1.088 . . . . 72.409999999999997 110.959 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . 0.414 ' N ' ' O ' ' A' ' 8' ' ' GLY . . . -68.25 -42.79 79.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 0.736 . . . . 61.329999999999998 109.283 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.98 -27.42 65.37 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.5 1.125 . . . . 21.219999999999999 109.306 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -77.26 -57.18 3.73 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.475 1.109 . . . . 50.100000000000001 110.99 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.91 -32.36 44.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 0.762 . . . . 71.329999999999998 109.96 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.17 -59.69 3.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 62.119999999999997 109.307 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.439 1.087 . . . . 53.109999999999999 109.297 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.273 -0.64 . . . . 54.439999999999998 109.273 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -141.44 143.52 33.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 72.040000000000006 109.271 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -56.8 -34.35 67.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.107 . . . . 63.119999999999997 110.272 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -54.42 -42.56 70.65 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 74.530000000000001 110.306 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -57.79 -32.08 67.19 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.571 1.169 . . . . 53.509999999999998 110.272 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.9 tt -75.38 -37.28 60.66 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.473 1.108 . . . . 72.239999999999995 109.303 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -69.72 -28.63 65.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 70.450000000000003 109.274 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -59.0 -36.89 75.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 73.109999999999999 110.339 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.9 -31.08 69.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 74.409999999999997 109.315 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . 0.445 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 10.5 t0 -57.65 -46.78 83.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.434 1.084 . . . . 72.319999999999993 109.309 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 41.8 tttt -74.71 -35.05 62.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 65.019999999999996 109.309 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.593 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 12.8 t90 -64.29 -20.33 66.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 71.140000000000001 107.985 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . 0.445 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -53.56 -33.16 53.71 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 74.510000000000005 109.222 -179.934 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 3.8 m -52.36 -32.19 37.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 63.350000000000001 110.026 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.562 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -52.46 -50.59 62.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 74.219999999999999 109.352 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 31.2 m95 . . . . . 0 C--N 1.325 -0.457 0 N-CA-C 107.983 -1.117 . . . . 75.120000000000005 107.983 179.981 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 N-CA-C 110.989 -0.844 . . . . 72.319999999999993 110.989 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.4 pt -83.69 -38.47 14.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.499 0.764 . . . . 73.409999999999997 109.35 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -68.96 -12.37 64.92 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.519 1.137 . . . . 53.439999999999998 110.989 179.92 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -78.97 -25.35 43.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 0.791 . . . . 74.209999999999994 109.288 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -68.47 -35.19 77.2 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.521 1.138 . . . . 62.030000000000001 109.332 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -63.75 -48.65 76.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 71.140000000000001 111.019 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -60.85 -30.87 70.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 71.209999999999994 109.276 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -63.66 -31.36 80.51 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.548 1.155 . . . . 60.329999999999998 111.04 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 8.5 t80 -70.28 -52.55 22.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 0.78 . . . . 62.0 110.948 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.439 HD23 ' N ' ' A' ' 10' ' ' LEU . 6.2 mt -65.25 -31.2 72.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.421 1.076 . . . . 75.420000000000002 109.271 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -74.56 -41.49 35.8 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.468 1.105 . . . . 71.120000000000005 111.0 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.98 -47.77 73.45 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.489 0.758 . . . . 61.549999999999997 109.33 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -54.42 -23.92 17.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 75.239999999999995 109.342 179.928 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -70.49 -57.02 6.96 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.53 1.144 . . . . 61.520000000000003 111.019 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 37.8 m -62.29 -16.31 53.12 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.444 0.732 . . . . 73.129999999999995 110.046 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.2 tptp -84.13 -71.39 0.51 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 63.329999999999998 109.306 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.462 1.101 . . . . 74.340000000000003 109.299 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . 0.459 ' C1 ' ' CB ' ' A' ' 22' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.1 tttt . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.303 -0.629 . . . . 74.25 109.303 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -78.22 -56.53 4.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 54.549999999999997 109.261 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.8 tt0 -55.24 -27.52 46.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 71.329999999999998 110.307 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.459 ' CB ' ' C1 ' ' A' ' 18' ' ' ACA . 1.2 tm0? -69.7 -45.15 68.9 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.556 1.16 . . . . 63.329999999999998 110.272 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 43.3 mt-10 -64.22 -34.41 78.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.403 1.064 . . . . 74.129999999999995 110.256 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.94 -40.31 60.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.105 . . . . 71.120000000000005 109.307 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -69.74 -26.95 64.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 74.349999999999994 109.286 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 23.0 tt0 -58.54 -41.86 86.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.407 1.067 . . . . 63.43 110.239 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.46 ' O ' HD13 ' A' ' 27' ' ' LEU . 0.4 OUTLIER -59.87 -33.51 71.92 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 1.138 . . . . 72.439999999999998 109.317 -179.958 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -56.21 -40.22 73.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 74.25 109.331 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.9 ttmt -74.03 -29.36 61.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 75.540000000000006 109.295 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.437 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 7.6 t90 -70.1 -30.42 67.63 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.007 -1.108 . . . . 73.329999999999998 108.007 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.12 -30.93 50.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 62.119999999999997 109.259 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 23.2 m -52.79 -32.59 44.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.443 1.089 . . . . 65.5 109.964 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.79 -46.61 71.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.453 1.096 . . . . 74.120000000000005 109.27 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 37.7 m95 -51.06 -53.93 29.4 Favored 'General case' 0 C--N 1.326 -0.432 0 N-CA-C 108.021 -1.103 . . . . 73.129999999999995 108.021 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.085 . . . . 75.310000000000002 109.291 179.986 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 N-CA-C 111.039 -0.824 . . . . 52.119999999999997 111.039 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.7 pt -76.1 -12.2 14.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.509 0.77 . . . . 61.109999999999999 109.272 -179.925 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.79 -12.39 28.2 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.505 1.128 . . . . 74.120000000000005 111.044 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.19 -17.4 40.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 0.759 . . . . 73.319999999999993 109.338 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 10.2 mt -71.57 -36.95 71.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 75.310000000000002 109.276 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.635 ' CZ ' HD22 ' A' ' 7' ' ' LEU . 0.0 OUTLIER -82.24 -33.49 29.23 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.501 1.125 . . . . 65.409999999999997 110.988 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.635 HD22 ' CZ ' ' A' ' 6' ' ' PHE . 0.3 OUTLIER -57.74 -29.81 65.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 74.530000000000001 109.345 -179.941 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -85.61 -22.49 50.26 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.508 1.13 . . . . 74.439999999999998 111.049 179.913 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -76.7 -54.78 6.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 0.744 . . . . 73.150000000000006 111.015 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 1.01 HD13 ' N ' ' A' ' 11' ' ' GLY . 0.0 OUTLIER -61.58 -23.11 65.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 64.329999999999998 109.318 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . 1.01 ' N ' HD13 ' A' ' 10' ' ' LEU . . . -68.22 -33.95 79.42 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.539 1.149 . . . . 52.140000000000001 111.034 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.16 -42.87 73.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 0.746 . . . . 62.229999999999997 109.236 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.3 -23.37 67.27 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.46 1.1 . . . . 74.219999999999999 109.283 -179.919 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -80.37 -56.3 3.23 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.482 1.114 . . . . 63.299999999999997 110.953 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 6.4 p -63.99 -14.77 56.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.454 0.738 . . . . 72.120000000000005 109.917 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.38 -57.02 7.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 73.129999999999995 109.345 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 4.4 tptt . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 74.209999999999994 109.305 179.994 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.3 mptt . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.32 -0.622 . . . . 61.299999999999997 109.32 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 4.4 m120 -49.52 111.97 0.58 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 52.420000000000002 109.316 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -56.58 -27.97 59.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.438 1.086 . . . . 72.420000000000002 110.223 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.5 tt0 -51.71 -46.1 63.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 63.119999999999997 110.267 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 7.1 mt-10 -53.67 -32.26 50.92 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.113 . . . . 63.350000000000001 110.388 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.16 -38.23 72.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 71.409999999999997 109.225 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.68 -28.92 68.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.437 1.086 . . . . 71.030000000000001 109.246 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -58.4 -35.87 72.69 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.534 1.146 . . . . 71.349999999999994 110.285 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.418 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -68.12 -31.32 70.83 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.553 1.158 . . . . 71.549999999999997 109.26 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . 0.694 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 5.9 t70 -58.04 -49.47 76.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.585 1.178 . . . . 71.340000000000003 109.329 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.46 -38.06 89.7 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 1.112 . . . . 74.450000000000003 109.288 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.59 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 10.8 t90 -63.78 -22.5 66.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 74.219999999999999 107.974 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.694 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -59.83 -29.07 68.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 35.32 109.304 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 54.8 m -53.17 -33.24 51.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.435 1.084 . . . . 74.340000000000003 110.008 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.44 HD13 ' CZ2' ' A' ' 30' ' ' TRP . 0.4 OUTLIER -53.11 -42.94 66.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.103 . . . . 64.329999999999998 109.275 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.461 ' O ' ' CB ' ' A' ' 35' ' ' ASN . 34.4 m95 -59.24 -38.23 79.49 Favored 'General case' 0 C--N 1.326 -0.44 0 N-CA-C 107.979 -1.119 . . . . 73.329999999999998 107.979 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.461 ' CB ' ' O ' ' A' ' 34' ' ' TRP . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 62.100000000000001 109.271 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.015 0 N-CA-C 110.979 -0.848 . . . . 73.319999999999993 110.979 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.3 tt -112.11 -38.44 3.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.553 0.796 . . . . 50.219999999999999 109.293 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -79.59 -8.47 87.71 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.519 1.137 . . . . 70.439999999999998 110.974 -179.929 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -76.51 -19.45 57.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.435 0.726 . . . . 72.120000000000005 109.205 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.0 mp -54.35 -29.22 47.52 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.498 1.124 . . . . 71.129999999999995 109.223 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.2 m-85 -86.45 -47.56 9.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 71.319999999999993 111.035 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.403 ' O ' ' N ' ' A' ' 11' ' ' GLY . 2.8 mp -52.74 -37.08 58.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.099 . . . . 75.030000000000001 109.299 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -67.89 -53.49 22.94 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.479 1.112 . . . . 75.010000000000005 110.991 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 13.9 m-30 -51.65 -51.34 56.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.437 0.728 . . . . 74.340000000000003 111.02 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.6 mt -76.09 -24.02 55.0 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 62.399999999999999 109.279 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . 0.403 ' N ' ' O ' ' A' ' 7' ' ' LEU . . . -60.56 -31.76 75.88 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.5 1.125 . . . . 63.229999999999997 111.048 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.14 -46.96 75.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 0.762 . . . . 75.439999999999998 109.305 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -69.57 -25.87 64.2 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.543 1.152 . . . . 72.540000000000006 109.26 -179.904 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -60.68 -60.25 8.8 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.558 1.161 . . . . 24.440000000000001 111.028 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 68.0 m -54.11 -42.33 69.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 0.779 . . . . 63.329999999999998 110.008 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -52.04 -69.23 0.12 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.436 1.085 . . . . 61.130000000000003 109.33 179.939 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 3.6 mmtp . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.454 1.096 . . . . 73.439999999999998 109.244 -179.99 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 19.6 mmmt . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.346 -0.613 . . . . 62.140000000000001 109.346 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -159.46 169.38 24.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 60.340000000000003 109.289 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -69.39 -46.03 67.86 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.557 1.161 . . . . 74.209999999999994 110.326 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 11.5 tt0 -58.11 -44.55 87.74 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.429 1.081 . . . . 74.439999999999998 110.269 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -55.24 -33.66 63.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 73.340000000000003 110.311 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.3 tt -72.21 -39.65 68.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 75.219999999999999 109.284 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.41 -28.43 69.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 75.140000000000001 109.294 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -58.05 -43.14 86.71 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.536 1.147 . . . . 62.229999999999997 110.266 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.546 ' O ' HD13 ' A' ' 27' ' ' LEU . 0.3 OUTLIER -64.3 -36.11 83.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 74.549999999999997 109.303 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . 0.404 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 6.4 t0 -56.57 -39.73 73.99 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.584 1.177 . . . . 73.310000000000002 109.199 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 20.0 mtpt -74.72 -37.13 62.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 74.230000000000004 109.273 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.573 ' CE2' HD13 ' A' ' 33' ' ' LEU . 31.5 t90 -58.45 -19.79 39.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 74.040000000000006 108.067 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.404 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -54.84 -29.33 54.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 32.210000000000001 109.271 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -53.21 -32.93 50.57 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.435 1.084 . . . . 65.420000000000002 110.018 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.573 HD13 ' CE2' ' A' ' 30' ' ' TRP . 0.2 OUTLIER -53.6 -47.47 70.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.156 . . . . 74.150000000000006 109.363 179.95 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 49.2 m95 -51.93 -53.48 40.64 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.57 1.169 . . . . 62.439999999999998 108.009 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 60.310000000000002 109.333 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 N-CA-C 110.937 -0.865 . . . . 34.32 110.937 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -87.44 -30.34 5.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.454 0.738 . . . . 63.439999999999998 109.243 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -82.56 -25.55 50.12 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.508 1.13 . . . . 72.109999999999999 110.936 -179.937 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -70.13 -50.13 43.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 0.757 . . . . 74.120000000000005 109.28 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -66.41 -38.95 88.6 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.5 1.125 . . . . 70.140000000000001 109.295 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -46.0 -43.36 14.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.433 1.083 . . . . 73.329999999999998 110.982 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -57.43 -42.67 82.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 70.340000000000003 109.302 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -55.65 -54.95 31.32 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.447 1.092 . . . . 70.230000000000004 111.013 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 25.7 m-85 -63.38 -27.47 69.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 0.802 . . . . 73.200000000000003 110.987 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.712 ' O ' HD12 ' A' ' 10' ' ' LEU . 0.1 OUTLIER -64.94 -35.52 81.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 62.100000000000001 109.322 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -49.28 -31.64 12.9 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.491 1.12 . . . . 64.109999999999999 110.965 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -74.73 -43.24 56.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 0.766 . . . . 74.200000000000003 109.259 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -60.36 -27.53 67.46 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 73.430000000000007 109.349 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -73.81 -57.95 4.68 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.488 1.118 . . . . 65.349999999999994 110.986 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 68.6 m -53.51 -20.96 5.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.49 0.759 . . . . 73.129999999999995 110.044 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -78.32 -61.48 1.99 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 73.450000000000003 109.306 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 75.120000000000005 109.34 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 7.0 mtmt . . . . . 0 N--CA 1.452 -0.36 0 N-CA-C 109.308 -0.627 . . . . 73.540000000000006 109.308 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 3.9 m-20 175.39 145.51 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 70.340000000000003 109.355 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -57.85 -40.44 80.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.438 1.087 . . . . 75.400000000000006 110.296 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -59.93 -45.61 92.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 51.520000000000003 110.281 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -59.25 -31.49 69.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 74.209999999999994 110.295 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.597 HD23 ' C ' ' A' ' 24' ' ' LEU . 2.8 tt -75.27 -37.84 60.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.57 1.169 . . . . 72.049999999999997 109.275 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.48 -29.07 69.69 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 74.040000000000006 109.321 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -55.17 -52.81 62.14 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.486 1.116 . . . . 64.409999999999997 110.288 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.496 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -56.08 -31.0 62.82 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.135 . . . . 74.200000000000003 109.365 179.949 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . 0.412 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 1.0 OUTLIER -58.92 -46.0 89.01 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.417 1.073 . . . . 74.430000000000007 109.254 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 7.8 mmtp -74.73 -33.27 62.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.433 1.083 . . . . 74.140000000000001 109.34 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.523 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 8.4 t90 -61.61 -25.61 67.46 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 107.977 -1.12 . . . . 73.310000000000002 107.977 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.412 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -59.25 -28.55 66.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 54.049999999999997 109.233 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 48.6 m -53.23 -33.1 51.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 70.109999999999999 110.023 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.15 -39.3 66.4 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.519 1.137 . . . . 73.439999999999998 109.295 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 57.7 m95 -63.81 -41.79 97.82 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.995 -1.113 . . . . 71.409999999999997 107.995 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 28.0 m-80 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 74.430000000000007 109.345 -179.997 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.987 0 N-CA-C 111.036 -0.826 . . . . 23.329999999999998 111.036 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.4 pt -111.17 32.81 1.02 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.548 0.793 . . . . 71.030000000000001 109.333 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -71.51 -16.95 75.99 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.505 1.128 . . . . 41.310000000000002 110.974 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -53.2 -41.19 65.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 0.739 . . . . 74.200000000000003 109.297 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.9 mt -63.23 -40.63 98.0 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.116 . . . . 73.109999999999999 109.324 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.4 t80 -45.94 -32.63 2.82 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.082 . . . . 73.019999999999996 110.994 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.98 -42.36 89.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.586 1.179 . . . . 70.420000000000002 109.31 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -55.74 -28.83 53.24 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.523 1.139 . . . . 71.209999999999994 110.967 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -59.67 -55.86 29.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 0.765 . . . . 65.230000000000004 110.988 -179.923 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.96 -38.44 86.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.557 1.161 . . . . 52.240000000000002 109.273 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -54.96 -49.82 61.02 Favored Glycine 0 CA--C 1.531 1.089 0 O-C-N 124.459 1.099 . . . . 51.520000000000003 110.925 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -66.68 -38.73 87.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.571 0.807 . . . . 74.109999999999999 109.307 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.97 -29.01 69.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.569 1.168 . . . . 72.140000000000001 109.316 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.97 -56.9 10.64 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.482 1.114 . . . . 70.340000000000003 110.987 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.8 t -48.36 -42.16 30.72 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 0.742 . . . . 72.140000000000001 109.976 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 22.8 mtpt -69.05 -74.55 0.13 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 73.510000000000005 109.282 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 65.409999999999997 109.396 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 8.2 mtmt . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 109.242 -0.651 . . . . 70.239999999999995 109.242 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -135.97 126.77 27.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 64.439999999999998 109.3 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -64.06 -31.82 73.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 72.319999999999993 110.321 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 7.2 mt-30 -64.56 -54.72 27.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 74.420000000000002 110.318 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -54.91 -33.15 61.8 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 71.400000000000006 110.33 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.61 -37.49 62.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 32.509999999999998 109.278 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -72.08 -26.62 62.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.162 . . . . 74.25 109.276 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 18.6 tt0 -58.99 -40.04 83.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 72.439999999999998 110.257 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.35 -33.14 74.13 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.526 1.141 . . . . 75.340000000000003 109.325 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . 0.411 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 35.8 t0 -56.42 -45.93 80.48 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 1.152 . . . . 74.239999999999995 109.335 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.5 mtpm? -74.78 -32.46 62.03 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.469 1.106 . . . . 75.219999999999999 109.244 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.528 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 10.3 t90 -63.91 -25.73 68.28 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.132 . . . . 75.200000000000003 107.968 -179.911 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.411 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -56.78 -30.25 63.47 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.556 1.16 . . . . 55.119999999999997 109.254 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 5.5 t -53.08 -32.48 47.3 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.508 1.13 . . . . 72.099999999999994 109.983 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.27 -44.92 68.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.586 1.179 . . . . 61.32 109.292 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 26.6 m95 -49.38 -40.03 34.49 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.006 -1.109 . . . . 73.319999999999993 108.006 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 2.7 m-20 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 73.219999999999999 109.356 179.986 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.977 0 N-CA-C 111.035 -0.826 . . . . 32.240000000000002 111.035 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.2 tt -83.02 77.14 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.523 0.778 . . . . 55.229999999999997 109.279 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -95.0 14.87 64.58 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.495 1.122 . . . . 62.450000000000003 110.981 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -75.37 -22.1 57.79 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.532 0.783 . . . . 71.319999999999993 109.283 -179.927 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -61.63 -44.56 96.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.564 1.165 . . . . 63.219999999999999 109.268 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.46 ' CD2' ' C ' ' A' ' 6' ' ' PHE . 0.1 OUTLIER -68.22 -33.27 74.1 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.451 1.094 . . . . 62.130000000000003 111.02 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 16.9 tp -69.64 -33.35 72.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 71.219999999999999 109.29 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.26 -34.18 55.33 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.458 1.099 . . . . 74.540000000000006 110.987 179.944 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.408 ' O ' ' HB3' ' A' ' 12' ' ' ALA . 2.7 m-30 -65.64 -46.61 78.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 0.776 . . . . 70.120000000000005 110.966 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -68.28 -41.61 80.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 74.530000000000001 109.248 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -59.0 -24.7 58.64 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.435 1.084 . . . . 73.409999999999997 110.958 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . 0.408 ' HB3' ' O ' ' A' ' 9' ' ' PHE . . . -54.9 -44.24 73.97 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 0.778 . . . . 44.329999999999998 109.298 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -59.32 -25.36 64.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 54.020000000000003 109.27 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.91 -58.49 5.23 Favored Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.46 1.1 . . . . 63.43 110.983 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.5 t -54.04 -25.9 23.8 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.522 0.778 . . . . 64.109999999999999 110.023 179.949 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 18.1 ttpt -64.78 -58.71 5.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.567 1.167 . . . . 64.409999999999997 109.36 179.94 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 13.8 mmtp . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 74.340000000000003 109.302 -179.99 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.24 -0.652 . . . . 72.319999999999993 109.24 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -128.52 154.49 46.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 70.430000000000007 109.292 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -57.19 -49.48 75.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 74.319999999999993 110.246 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -51.99 -48.99 64.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 74.310000000000002 110.245 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 15.2 mt-10 -57.36 -32.63 66.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.149 . . . . 63.530000000000001 110.307 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.414 ' HA ' HD13 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -74.06 -41.43 61.76 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 65.349999999999994 109.24 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -65.75 -29.86 70.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.575 1.172 . . . . 74.040000000000006 109.303 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 24.8 tt0 -57.77 -43.56 85.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.162 . . . . 54.229999999999997 110.36 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.463 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -61.03 -33.16 72.84 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.107 . . . . 74.430000000000007 109.288 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . 0.533 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 1.5 t0 -57.03 -56.89 15.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 60.119999999999997 109.285 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.25 -34.47 77.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.435 1.084 . . . . 74.319999999999993 109.265 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.417 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 6.0 t90 -58.81 -31.68 68.66 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.52 1.138 . . . . 53.310000000000002 107.973 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.533 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -54.78 -28.41 48.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.559 1.162 . . . . 62.530000000000001 109.308 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.447 ' O ' ' N ' ' A' ' 35' ' ' ASN . 23.7 p -57.12 -32.39 66.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.619 1.199 . . . . 74.340000000000003 110.017 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -53.41 -20.98 5.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 75.140000000000001 109.266 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 45.5 m95 -95.41 28.99 2.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 74.420000000000002 107.972 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.447 ' N ' ' O ' ' A' ' 32' ' ' SER . 7.7 m120 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.154 . . . . 74.349999999999994 109.327 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 N-CA-C 110.977 -0.849 . . . . 33.409999999999997 110.977 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 10.9 tt -128.27 81.6 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.468 0.746 . . . . 75.239999999999995 109.324 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -81.63 -5.86 89.56 Favored Glycine 0 CA--C 1.532 1.119 0 O-C-N 124.563 1.164 . . . . 75.5 110.979 -179.94 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.46 -24.38 67.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.591 0.818 . . . . 53.420000000000002 109.314 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.11 -30.68 71.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 65.420000000000002 109.287 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.9 t80 -85.98 -31.52 22.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.555 1.159 . . . . 70.219999999999999 111.007 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -58.91 -45.01 91.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.112 . . . . 62.43 109.326 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -52.45 -42.82 57.78 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.521 1.138 . . . . 74.439999999999998 110.981 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.5 t80 -62.82 -54.87 32.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 0.794 . . . . 73.430000000000007 110.996 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 31.7 mt -57.55 -23.68 51.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 74.120000000000005 109.326 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -53.62 -45.84 67.33 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.493 1.12 . . . . 42.5 110.968 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -70.25 -48.94 54.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 0.764 . . . . 25.530000000000001 109.288 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.41 ' O ' ' N ' ' A' ' 17' ' ' LYS . . . -56.94 -27.18 60.77 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.118 . . . . 72.340000000000003 109.239 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -49.34 -60.04 6.58 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.547 1.154 . . . . 61.399999999999999 111.002 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.3 t -78.66 -58.38 3.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 0.765 . . . . 74.239999999999995 110.042 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 22.1 mttt -46.4 -61.36 1.83 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.146 . . . . 71.540000000000006 109.269 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.41 ' N ' ' O ' ' A' ' 13' ' ' ALA . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.552 1.157 . . . . 62.439999999999998 109.29 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 12.7 mtpt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.324 -0.621 . . . . 73.420000000000002 109.324 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER 172.32 164.5 0.11 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 64.450000000000003 109.316 179.895 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -68.71 -44.31 74.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 74.530000000000001 110.294 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -57.2 -38.39 73.61 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.516 1.135 . . . . 65.230000000000004 110.325 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -59.21 -32.21 69.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.135 . . . . 51.25 110.305 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -73.27 -42.58 62.3 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 30.329999999999998 109.284 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -63.91 -29.67 70.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.155 . . . . 50.350000000000001 109.358 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -58.89 -39.76 82.39 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.458 1.099 . . . . 73.129999999999995 110.376 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.511 ' O ' HD13 ' A' ' 27' ' ' LEU . 0.5 OUTLIER -64.74 -32.39 74.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 64.010000000000005 109.3 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -55.99 -46.02 78.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 64.430000000000007 109.298 179.944 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.3 ttmt -74.22 -30.97 62.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 75.239999999999995 109.226 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.417 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 7.5 t90 -58.56 -30.51 67.2 Favored 'General case' 0 C--N 1.324 -0.519 0 N-CA-C 107.98 -1.118 . . . . 71.25 107.98 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.8 -28.4 48.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 62.409999999999997 109.29 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.446 ' O ' ' N ' ' A' ' 35' ' ' ASN . 49.4 m -57.03 -32.42 66.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 75.219999999999999 110.008 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.21 -21.13 4.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 50.299999999999997 109.283 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 45.3 m95 -95.33 29.03 2.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 71.430000000000007 107.99 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.446 ' N ' ' O ' ' A' ' 32' ' ' SER . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.103 . . . . 64.329999999999998 109.275 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 110.929 -0.868 . . . . 70.420000000000002 110.929 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.729 HD12 ' HB3' ' A' ' 4' ' ' ALA . 14.7 pt -89.52 144.22 9.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.457 0.739 . . . . 44.509999999999998 109.269 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -83.82 -7.91 85.1 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.526 1.141 . . . . 71.319999999999993 110.989 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.729 ' HB3' HD12 ' A' ' 2' ' ' ILE . . . -62.25 -49.5 75.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 0.763 . . . . 64.400000000000006 109.346 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.412 HD13 ' HA ' ' A' ' 5' ' ' LEU . 0.0 OUTLIER -51.79 -53.45 39.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.552 1.157 . . . . 71.030000000000001 109.27 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 53.2 t80 -46.72 -41.14 14.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 74.409999999999997 111.038 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 tp -61.6 -35.62 78.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 73.140000000000001 109.354 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . 0.406 ' N ' ' O ' ' A' ' 5' ' ' LEU . . . -72.95 -60.25 3.97 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.47 1.106 . . . . 71.329999999999998 111.053 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -48.89 -50.11 36.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 0.769 . . . . 65.230000000000004 110.937 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -70.92 -30.99 67.48 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 74.420000000000002 109.316 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -60.55 -31.29 74.25 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.554 1.159 . . . . 64.030000000000001 110.967 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.43 -47.86 83.82 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.601 0.824 . . . . 64.510000000000005 109.329 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -61.97 -25.15 67.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 64.109999999999999 109.325 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.72 -57.09 10.45 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.553 1.158 . . . . 63.030000000000001 111.009 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -49.7 -23.04 1.56 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.604 0.826 . . . . 64.329999999999998 109.966 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.3 mmpp? -83.64 -68.92 0.67 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 62.219999999999999 109.267 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.7 tptt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 74.420000000000002 109.307 -179.999 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 4.4 mttt . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.321 -0.622 . . . . 73.510000000000005 109.321 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 5.0 m120 -146.0 -66.69 0.29 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 55.219999999999999 109.278 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -66.66 -28.81 68.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.569 1.168 . . . . 74.519999999999996 110.305 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -65.52 -49.13 70.08 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.557 1.16 . . . . 73.319999999999993 110.289 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 88.0 mt-10 -55.31 -33.54 63.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 72.140000000000001 110.3 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 3.1 tm? -73.76 -37.97 64.87 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.519 1.137 . . . . 64.409999999999997 109.335 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.48 -33.67 76.47 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 74.230000000000004 109.333 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -54.68 -46.34 74.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.526 1.141 . . . . 73.140000000000001 110.331 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.463 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -64.89 -32.76 74.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.137 . . . . 61.43 109.288 179.954 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . 0.495 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 0.3 OUTLIER -57.99 -41.93 84.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 65.430000000000007 109.315 179.952 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.12 -37.56 66.62 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.554 1.159 . . . . 75.319999999999993 109.257 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.585 ' CZ2' HD13 ' A' ' 33' ' ' LEU . 7.0 t90 -64.96 -27.23 68.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 1.158 . . . . 71.120000000000005 108.02 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.495 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -54.5 -29.88 51.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 50.219999999999999 109.27 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.65 -33.69 48.16 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.551 1.157 . . . . 71.230000000000004 109.932 -179.935 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.585 HD13 ' CZ2' ' A' ' 30' ' ' TRP . 0.3 OUTLIER -53.88 -49.65 68.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.152 . . . . 75.030000000000001 109.323 -179.989 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 58.1 m95 -49.32 -59.79 3.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 64.319999999999993 108.01 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.424 1.078 . . . . 63.409999999999997 109.273 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 111.008 -0.837 . . . . 72.319999999999993 111.008 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.569 HD12 ' O ' ' A' ' 2' ' ' ILE . 0.1 OUTLIER -123.68 -56.72 2.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.542 0.79 . . . . 74.349999999999994 109.31 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.418 ' N ' HG13 ' A' ' 2' ' ' ILE . . . -82.8 0.39 89.59 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.47 1.106 . . . . 75.319999999999993 111.028 179.944 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -85.92 -32.58 21.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 0.759 . . . . 64.129999999999995 109.24 -179.899 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -65.1 -33.11 75.25 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 74.349999999999994 109.324 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.441 ' HA ' ' CE1' ' A' ' 9' ' ' PHE . 4.0 t80 -55.21 -38.76 68.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 72.230000000000004 111.022 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -70.22 -31.71 69.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 73.439999999999998 109.29 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -55.35 -25.43 40.94 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.501 1.125 . . . . 73.329999999999998 111.049 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.441 ' CE1' ' HA ' ' A' ' 6' ' ' PHE . 12.2 m-30 -71.17 -41.48 70.32 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 0.756 . . . . 75.030000000000001 111.013 179.917 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.9 mt -76.74 -28.98 55.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 60.109999999999999 109.322 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -61.64 -21.8 60.99 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.519 1.137 . . . . 64.230000000000004 110.994 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -75.36 -36.94 60.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.39 0.7 . . . . 71.319999999999993 109.264 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.05 -26.33 62.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.097 . . . . 75.109999999999999 109.296 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -64.11 -60.62 6.97 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.541 1.151 . . . . 64.019999999999996 110.969 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.2 t -53.82 -42.05 68.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 0.759 . . . . 72.219999999999999 109.923 -179.928 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.6 mttm -47.08 -70.5 0.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 65.010000000000005 109.347 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.549 1.156 . . . . 74.109999999999999 109.368 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.421 ' CG ' ' N ' ' A' ' 20' ' ' ASN . 4.9 tttt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.34 -0.615 . . . . 71.540000000000006 109.34 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.421 ' N ' ' CG ' ' A' ' 19' ' ' LYS . 7.1 m-20 -131.8 103.52 6.39 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 63.240000000000002 109.325 179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -60.54 -39.33 87.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 75.310000000000002 110.363 179.936 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -59.53 -45.59 91.34 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 72.209999999999994 110.272 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -64.73 -33.39 75.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 75.200000000000003 110.294 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.67 -37.73 73.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 74.450000000000003 109.308 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.8 tp -64.76 -29.64 70.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 75.109999999999999 109.28 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -54.58 -44.52 73.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 71.340000000000003 110.266 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.01 -33.06 75.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 63.219999999999999 109.282 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -56.72 -51.55 68.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 74.319999999999993 109.367 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.3 -32.96 67.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 63.32 109.327 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 12.2 t90 -58.77 -28.28 65.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 75.150000000000006 108.033 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.93 -28.76 53.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 42.210000000000001 109.25 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.6 p -53.64 -32.89 53.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 73.319999999999993 110.019 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -59.82 -47.73 84.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 74.040000000000006 109.246 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 13.4 m95 -48.84 -53.62 18.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 72.329999999999998 108.004 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 27.5 m120 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.416 1.072 . . . . 74.239999999999995 109.29 179.988 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.051 0 N-CA-C 111.016 -0.834 . . . . 60.439999999999998 111.016 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 3.0 pt -108.95 -6.81 11.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.535 0.785 . . . . 64.219999999999999 109.254 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -103.46 -42.46 2.01 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.62 1.2 . . . . 64.400000000000006 110.97 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -54.56 -20.83 8.68 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.555 0.797 . . . . 73.230000000000004 109.262 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 55.2 tp -58.92 -44.78 91.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 72.239999999999995 109.328 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.5 t80 -66.42 -38.85 88.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 74.310000000000002 110.961 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.1 tt -53.33 -43.71 67.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.452 1.095 . . . . 65.420000000000002 109.348 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.72 -36.94 92.95 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.433 1.083 . . . . 73.420000000000002 110.993 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -58.96 -45.24 91.0 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 0.761 . . . . 73.430000000000007 110.995 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 30.4 mt -74.04 -43.69 57.0 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.416 1.072 . . . . 74.450000000000003 109.338 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -49.13 -25.92 5.87 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.472 1.107 . . . . 51.409999999999997 110.998 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -76.27 -49.24 17.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 0.803 . . . . 42.310000000000002 109.277 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -57.94 -35.29 70.89 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.513 1.133 . . . . 73.299999999999997 109.238 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.46 -58.31 6.62 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.54 1.15 . . . . 64.519999999999996 110.985 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 51.5 p -50.31 -30.01 11.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.446 0.733 . . . . 51.130000000000003 109.997 -179.936 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 22.5 tttt -64.7 -66.0 0.6 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 74.319999999999993 109.28 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.3 mppp? . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 74.140000000000001 109.316 -179.943 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.278 -0.638 . . . . 72.129999999999995 109.278 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.6 m120 -81.8 116.46 21.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 73.299999999999997 109.357 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -71.12 -36.97 72.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 74.099999999999994 110.286 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 17.3 mt-30 -52.81 -43.09 65.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 73.120000000000005 110.309 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -55.73 -33.59 64.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.444 1.09 . . . . 74.439999999999998 110.295 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -72.08 -41.22 67.6 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.481 1.113 . . . . 71.239999999999995 109.302 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.62 -29.52 68.86 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.508 1.13 . . . . 71.409999999999997 109.392 179.936 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -54.64 -43.63 72.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 73.430000000000007 110.326 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.431 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -62.27 -35.73 79.89 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 70.239999999999995 109.333 179.94 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . 0.41 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 2.9 t0 -57.71 -56.04 27.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.591 1.182 . . . . 43.520000000000003 109.295 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.61 -31.32 72.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.562 1.164 . . . . 72.540000000000006 109.294 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.753 ' CZ2' HD22 ' A' ' 33' ' ' LEU . 18.2 t90 -58.61 -24.56 61.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 63.240000000000002 108.009 -179.927 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.41 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -55.48 -30.31 60.36 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.496 1.123 . . . . 61.420000000000002 109.304 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 3.1 t -52.72 -32.7 44.31 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.548 1.155 . . . . 55.329999999999998 109.996 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.753 HD22 ' CZ2' ' A' ' 30' ' ' TRP . 0.3 OUTLIER -53.47 -35.98 61.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 61.43 109.276 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 24.9 m95 -52.73 -53.16 51.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 74.019999999999996 108.002 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.52 1.137 . . . . 54.509999999999998 109.335 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.938 0 N-CA-C 111.08 -0.808 . . . . 52.020000000000003 111.08 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -105.43 -24.42 4.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.48 0.753 . . . . 75.239999999999995 109.248 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -73.55 -33.7 58.0 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.504 1.127 . . . . 63.32 110.981 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -78.51 -17.18 56.61 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.469 0.746 . . . . 62.310000000000002 109.325 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.401 ' O ' ' N ' ' A' ' 8' ' ' GLY . 27.9 tp -66.47 -30.14 70.41 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 73.25 109.297 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.545 ' CZ ' HD11 ' A' ' 10' ' ' LEU . 35.8 t80 -44.94 -38.27 4.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 73.0 111.016 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -58.2 -42.08 85.36 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.471 1.107 . . . . 64.239999999999995 109.285 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . 0.469 ' O ' ' HB2' ' A' ' 12' ' ' ALA . . . -70.22 -24.3 76.72 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.535 1.147 . . . . 65.219999999999999 110.96 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -64.03 -52.6 58.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 0.786 . . . . 73.549999999999997 110.961 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.545 HD11 ' CZ ' ' A' ' 6' ' ' PHE . 10.7 mt -77.79 -26.7 49.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 75.219999999999999 109.306 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -78.2 -23.85 64.98 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.456 1.097 . . . . 74.439999999999998 110.984 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . 0.469 ' HB2' ' O ' ' A' ' 8' ' ' GLY . . . -64.06 -40.13 95.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 0.788 . . . . 65.310000000000002 109.267 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -56.46 -25.44 50.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.149 . . . . 64.209999999999994 109.27 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -65.89 -57.22 11.32 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.497 1.123 . . . . 72.430000000000007 111.032 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -55.59 -32.42 63.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.536 0.786 . . . . 75.430000000000007 109.973 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 35.5 mttp -69.24 -57.57 5.17 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.363 1.039 . . . . 63.140000000000001 109.298 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.448 ' CD ' ' N ' ' A' ' 17' ' ' LYS . 0.9 OUTLIER . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.535 1.147 . . . . 72.129999999999995 109.288 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 6.1 mtmt . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.248 -0.649 . . . . 53.210000000000001 109.248 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 29.6 m-80 -150.79 103.26 3.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 74.430000000000007 109.306 -179.931 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -61.89 -30.12 70.66 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 71.329999999999998 110.284 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.408 ' N ' ' OE1' ' A' ' 22' ' ' GLN . 0.2 OUTLIER -54.15 -37.81 64.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 61.340000000000003 110.232 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 78.2 mt-10 -59.06 -34.19 71.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 70.219999999999999 110.285 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.491 HD22 ' HA ' ' A' ' 24' ' ' LEU . 0.4 OUTLIER -74.4 -35.94 63.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.571 1.17 . . . . 73.010000000000005 109.378 179.969 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 2.9 tp -66.48 -33.42 75.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.565 1.165 . . . . 75.019999999999996 109.245 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -54.51 -39.77 67.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 72.329999999999998 110.364 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.432 ' O ' HD13 ' A' ' 27' ' ' LEU . 0.2 OUTLIER -67.81 -31.98 72.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.59 1.181 . . . . 63.109999999999999 109.296 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . 0.614 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 0.0 OUTLIER -57.33 -51.31 69.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.557 1.161 . . . . 62.140000000000001 109.294 179.982 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.428 ' N ' ' CG ' ' A' ' 28' ' ' ASP . 11.2 mtmt -64.98 -37.44 87.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.433 1.083 . . . . 70.439999999999998 109.288 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.532 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 10.9 t90 -59.86 -24.83 64.54 Favored 'General case' 0 C--N 1.324 -0.51 0 N-CA-C 107.995 -1.113 . . . . 65.040000000000006 107.995 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.614 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -58.17 -29.78 65.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 54.149999999999999 109.281 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 6.2 t -52.72 -32.65 44.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 63.32 109.975 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.21 -37.76 62.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 63.509999999999998 109.322 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 29.0 m95 -50.63 -51.93 44.27 Favored 'General case' 0 C--N 1.326 -0.437 0 N-CA-C 108.01 -1.107 . . . . 74.109999999999999 108.01 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 37.1 t30 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 64.340000000000003 109.25 179.978 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.985 0 N-CA-C 110.979 -0.849 . . . . 72.040000000000006 110.979 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -92.96 -1.41 10.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.451 0.736 . . . . 73.519999999999996 109.335 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -74.61 -6.18 76.08 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.511 1.132 . . . . 33.520000000000003 110.987 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -86.55 -32.87 20.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 0.754 . . . . 72.239999999999995 109.332 179.918 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 58.3 mt -59.0 -39.2 81.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 73.129999999999995 109.246 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -62.09 -39.39 92.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 72.400000000000006 111.027 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 20.5 tp -67.7 -36.49 80.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 72.140000000000001 109.236 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.55 -27.71 72.86 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.458 1.099 . . . . 72.450000000000003 111.039 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -62.05 -51.96 65.88 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.448 0.734 . . . . 64.540000000000006 111.018 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 5.1 mt -70.33 -47.55 60.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 73.409999999999997 109.299 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -48.19 -35.11 13.66 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.449 1.093 . . . . 73.420000000000002 110.964 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -70.13 -43.47 70.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.529 0.782 . . . . 63.149999999999999 109.284 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -59.48 -24.34 63.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 64.040000000000006 109.317 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -62.22 -56.64 20.91 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.477 1.111 . . . . 65.340000000000003 111.019 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.2 m -48.47 -47.68 38.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.561 0.8 . . . . 72.140000000000001 110.012 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.1 tptt -48.12 -62.74 1.32 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.459 1.099 . . . . 73.230000000000004 109.278 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 8.7 mmtt . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 72.319999999999993 109.259 -179.968 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 19.3 mmtt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.295 -0.631 . . . . 73.0 109.295 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.5 t-20 -159.84 -57.72 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.565 1.166 . . . . 73.239999999999995 109.28 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.5 pm0 -74.54 -29.64 61.45 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.483 1.114 . . . . 71.540000000000006 110.259 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.3 tt0 -68.03 -37.62 81.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 75.400000000000006 110.308 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -58.09 -31.69 67.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 72.25 110.246 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -73.08 -36.25 66.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 52.439999999999998 109.252 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.78 -36.68 80.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 72.430000000000007 109.257 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.63 -42.54 71.36 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 64.030000000000001 110.286 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.447 ' O ' HD13 ' A' ' 27' ' ' LEU . 0.3 OUTLIER -68.96 -31.25 69.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.115 . . . . 52.25 109.217 -179.95 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . 0.418 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 15.8 t70 -58.99 -42.2 89.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.423 1.077 . . . . 74.209999999999994 109.275 -179.941 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.34 -33.18 63.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.434 1.084 . . . . 61.009999999999998 109.315 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.52 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 19.2 t90 -61.25 -20.81 63.26 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.934 -1.136 . . . . 70.329999999999998 107.934 -179.919 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.418 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -59.74 -29.32 68.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 70.129999999999995 109.258 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 25.1 t -53.82 -32.75 53.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 44.310000000000002 109.96 -179.943 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.404 HD13 ' CE2' ' A' ' 30' ' ' TRP . 0.2 OUTLIER -54.89 -39.55 68.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 63.520000000000003 109.297 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 38.0 m95 -66.68 -48.98 67.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.149 . . . . 73.129999999999995 108.022 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 4.6 m-20 . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.436 1.085 . . . . 74.319999999999993 109.275 -179.993 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 N-CA-C 111.007 -0.837 . . . . 71.219999999999999 111.007 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 3.0 pt -103.57 -37.49 4.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.564 0.802 . . . . 54.229999999999997 109.33 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -54.7 -44.61 80.0 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.395 1.06 . . . . 71.430000000000007 110.973 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -75.83 -47.53 25.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 0.784 . . . . 70.430000000000007 109.244 -179.925 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -54.78 -29.22 53.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 65.329999999999998 109.29 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 42.7 t80 -48.84 -38.76 23.26 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 74.140000000000001 111.016 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.3 mt -70.22 -44.21 69.07 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.502 1.126 . . . . 75.319999999999993 109.346 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.64 -26.25 71.92 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.443 1.09 . . . . 73.409999999999997 111.008 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 12.5 t80 -76.67 -45.42 29.8 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.447 0.734 . . . . 74.439999999999998 111.073 179.911 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.662 ' O ' HD12 ' A' ' 10' ' ' LEU . 0.1 OUTLIER -69.42 -31.91 70.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 73.019999999999996 109.363 179.924 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -49.53 -34.72 20.59 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.456 1.098 . . . . 53.310000000000002 110.966 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.29 -37.89 84.82 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.49 0.759 . . . . 60.350000000000001 109.274 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -69.95 -23.91 63.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 64.019999999999996 109.313 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -63.49 -59.96 8.1 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.535 1.147 . . . . 72.120000000000005 110.986 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 50.6 p -57.31 -36.18 70.79 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.448 0.734 . . . . 64.430000000000007 109.968 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.424 ' C ' HN62 ' A' ' 18' ' ' ACA . 0.4 OUTLIER -52.23 -67.78 0.22 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 73.409999999999997 109.259 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.432 1.083 . . . . 71.549999999999997 109.336 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . 0.424 HN62 ' C ' ' A' ' 16' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 21' ' ' GLU . 4.5 mttt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.305 -0.628 . . . . 73.450000000000003 109.305 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.424 ' N ' ' ND2' ' A' ' 20' ' ' ASN . 0.1 OUTLIER -38.89 98.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 72.299999999999997 109.312 -179.953 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 19' ' ' LYS . 15.2 mt-10 -56.64 -28.26 60.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 75.150000000000006 110.265 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 3.0 tm0? -55.1 -51.17 67.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 71.230000000000004 110.258 -179.939 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -57.25 -32.12 66.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 64.519999999999996 110.304 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -72.52 -35.53 68.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.419 1.074 . . . . 73.140000000000001 109.309 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -71.57 -27.87 63.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.481 1.113 . . . . 70.319999999999993 109.41 179.899 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -64.01 -34.91 79.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.122 . . . . 64.400000000000006 110.348 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.32 -31.3 72.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 70.540000000000006 109.295 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . 0.541 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 9.8 t70 -56.52 -47.75 78.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 43.100000000000001 109.283 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.6 mmmm -69.92 -35.15 74.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 75.420000000000002 109.304 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.468 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 12.3 t90 -66.64 -26.32 67.0 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 74.420000000000002 108.03 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.541 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -55.06 -29.5 57.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 73.019999999999996 109.314 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 7.4 t -53.08 -32.75 48.76 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.531 1.144 . . . . 60.32 110.034 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.445 HD13 ' CE2' ' A' ' 30' ' ' TRP . 0.2 OUTLIER -54.88 -48.18 73.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 62.43 109.301 179.949 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 32.8 m95 -53.53 -65.65 0.53 Allowed 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 107.955 -1.128 . . . . 72.420000000000002 107.955 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 70.209999999999994 109.299 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.089 0 N-CA-C 111.011 -0.836 . . . . 64.349999999999994 111.011 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.8 pp -106.08 122.22 59.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.58 0.812 . . . . 71.409999999999997 109.322 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -103.98 10.0 51.47 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.594 1.184 . . . . 73.230000000000004 110.981 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -70.0 -26.6 64.15 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.409 0.711 . . . . 70.549999999999997 109.276 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 6.3 tp -67.17 -28.7 68.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.376 1.048 . . . . 72.519999999999996 109.266 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 8.1 t80 -74.46 -35.12 63.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.517 1.136 . . . . 71.310000000000002 111.0 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 7.9 mp -53.06 -30.65 37.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 72.109999999999999 109.26 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.84 -32.17 57.3 Favored Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.405 1.065 . . . . 70.140000000000001 111.078 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 63.9 t80 -76.62 -54.51 6.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.433 0.726 . . . . 72.219999999999999 111.041 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.661 HD12 ' C ' ' A' ' 10' ' ' LEU . 0.3 OUTLIER -64.11 -37.13 86.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 72.340000000000003 109.227 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -56.93 -53.19 46.24 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.451 1.095 . . . . 72.239999999999995 110.974 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.31 -42.95 92.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 0.745 . . . . 72.409999999999997 109.396 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.1 -42.68 86.2 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 54.409999999999997 109.328 179.94 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -63.12 -57.43 15.62 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.427 1.079 . . . . 71.209999999999994 110.996 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 21.2 t -47.9 -59.53 3.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 0.754 . . . . 70.439999999999998 109.994 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -48.86 -72.5 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 60.119999999999997 109.246 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 74.109999999999999 109.333 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 15.8 mtmt . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.267 -0.642 . . . . 71.430000000000007 109.267 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -123.71 129.44 51.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.138 . . . . 71.019999999999996 109.344 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 24.3 pt-20 -74.81 -36.86 62.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 61.119999999999997 110.244 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.31 -34.98 72.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 71.420000000000002 110.315 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 64.8 mt-10 -69.17 -33.95 74.19 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 71.349999999999994 110.203 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -75.31 -35.72 61.21 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.506 1.129 . . . . 53.310000000000002 109.291 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.46 -32.35 68.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 72.319999999999993 109.364 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 18.6 tp10 -61.05 -37.04 81.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 64.5 110.333 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.442 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.3 OUTLIER -59.9 -33.85 72.41 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.472 1.108 . . . . 61.420000000000002 109.31 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . 0.414 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 9.1 t0 -57.56 -42.93 84.02 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.44 1.087 . . . . 70.140000000000001 109.299 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.0 ttmm -74.79 -29.27 61.05 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.501 1.125 . . . . 65.310000000000002 109.232 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.603 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 12.9 t90 -70.64 -20.28 62.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 71.349999999999994 108.0 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.414 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -53.77 -31.0 47.08 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 41.310000000000002 109.293 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 37.4 t -52.49 -32.26 39.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.095 . . . . 65.540000000000006 109.978 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.663 ' O ' HD13 ' A' ' 33' ' ' LEU . 0.6 OUTLIER -52.41 -52.49 53.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 71.319999999999993 109.297 179.948 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 44.4 m95 -50.41 -57.12 8.72 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 107.962 -1.125 . . . . 74.140000000000001 107.962 -179.951 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 3.1 p30 . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.505 1.128 . . . . 72.430000000000007 109.258 -179.933 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.014 0 N-CA-C 111.01 -0.836 . . . . 74.200000000000003 111.01 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 19.7 pt -126.57 23.75 2.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.567 0.804 . . . . 72.409999999999997 109.365 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -70.49 -28.04 71.72 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.54 1.15 . . . . 62.32 111.009 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -83.16 -13.48 55.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 0.784 . . . . 72.129999999999995 109.361 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 7.6 tp -70.86 -44.27 66.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 74.150000000000006 109.332 179.925 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.451 ' CD1' ' C ' ' A' ' 6' ' ' PHE . 0.8 OUTLIER -83.33 -32.97 26.01 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 71.439999999999998 111.083 179.964 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.537 ' O ' HD23 ' A' ' 7' ' ' LEU . 8.9 tt -68.16 -30.9 70.12 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.426 1.079 . . . . 41.210000000000001 109.316 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -74.67 -38.59 42.77 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.569 1.168 . . . . 73.109999999999999 111.007 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -68.17 -50.32 55.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 0.733 . . . . 73.209999999999994 110.993 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.02 -35.54 61.95 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.411 1.069 . . . . 74.310000000000002 109.259 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -54.39 -33.03 52.76 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.548 1.155 . . . . 63.100000000000001 111.026 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.52 -42.06 77.79 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 0.764 . . . . 75.150000000000006 109.29 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -70.34 -32.95 70.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 72.010000000000005 109.235 -179.933 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -51.62 -56.92 13.46 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.469 1.106 . . . . 53.039999999999999 110.976 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -53.52 -46.82 70.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.44 0.73 . . . . 73.409999999999997 109.93 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 3.1 mmmp? -52.68 -63.73 1.05 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 65.239999999999995 109.322 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.1 mptp? . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 73.239999999999995 109.333 179.983 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.409 ' O ' ' N ' ' A' ' 22' ' ' GLN . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.274 -0.639 . . . . 74.120000000000005 109.274 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 11.3 m120 -46.5 -53.99 10.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.42 1.075 . . . . 61.109999999999999 109.286 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.1 tt0 -57.79 -27.92 63.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.547 1.154 . . . . 72.25 110.272 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.409 ' N ' ' O ' ' A' ' 19' ' ' LYS . 1.6 tt0 -65.44 -34.53 78.5 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.554 1.159 . . . . 62.350000000000001 110.315 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.8 mm-40 -60.69 -31.09 70.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 70.400000000000006 110.337 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.446 HD22 ' HA ' ' A' ' 24' ' ' LEU . 2.2 tm? -75.67 -34.8 60.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 72.219999999999999 109.293 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -73.47 -29.4 62.5 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.127 . . . . 63.329999999999998 109.289 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 10.4 tt0 -56.99 -40.06 75.84 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.567 1.167 . . . . 72.140000000000001 110.273 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.85 -32.56 73.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.432 1.082 . . . . 62.530000000000001 109.273 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . 0.468 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 1.2 t70 -58.35 -46.78 85.61 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.498 1.124 . . . . 65.540000000000006 109.275 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.1 pttt -72.75 -29.29 63.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 54.109999999999999 109.306 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.592 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 12.4 t90 -72.05 -20.33 61.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.587 1.179 . . . . 73.519999999999996 108.041 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.468 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -53.87 -31.04 48.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.562 1.164 . . . . 75.439999999999998 109.281 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 73.1 p -52.4 -32.25 37.99 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.145 . . . . 60.240000000000002 109.98 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.663 ' O ' HD13 ' A' ' 33' ' ' LEU . 0.6 OUTLIER -52.5 -52.48 54.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.106 . . . . 35.100000000000001 109.293 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 41.4 m95 -50.82 -34.28 27.11 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 107.992 -1.114 . . . . 73.25 107.992 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 64.409999999999997 109.294 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.016 0 N-CA-C 111.017 -0.833 . . . . 51.329999999999998 111.017 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.5 pp -77.46 -5.35 7.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.467 0.746 . . . . 71.129999999999995 109.318 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -87.89 10.25 71.12 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.53 1.144 . . . . 52.43 111.0 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -84.32 -8.02 59.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 0.745 . . . . 74.040000000000006 109.259 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.416 HD22 ' HA ' ' A' ' 5' ' ' LEU . 0.4 OUTLIER -62.71 -50.34 71.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 64.200000000000003 109.244 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -54.53 -38.46 66.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 73.530000000000001 111.079 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.95 -30.25 58.5 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.544 1.152 . . . . 70.450000000000003 109.335 179.943 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -73.71 -40.62 45.22 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.525 1.14 . . . . 33.420000000000002 110.949 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -57.21 -52.89 63.48 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 0.766 . . . . 75.140000000000001 111.037 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 12.6 mt -73.22 -42.45 62.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 75.200000000000003 109.32 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -57.02 -26.6 55.9 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.48 1.113 . . . . 71.340000000000003 111.072 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -60.05 -46.91 87.96 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.52 0.776 . . . . 71.340000000000003 109.327 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.6 -26.49 63.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 64.409999999999997 109.294 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.87 -56.15 13.96 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.517 1.136 . . . . 52.229999999999997 111.007 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.4 t -57.77 -17.49 15.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 0.767 . . . . 41.32 110.02 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.9 mmtm -79.92 -75.44 0.26 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.425 1.078 . . . . 72.040000000000006 109.314 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.429 1.081 . . . . 73.150000000000006 109.295 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 12.2 mtpt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.337 -0.616 . . . . 73.540000000000006 109.337 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER 178.8 129.32 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 75.349999999999994 109.237 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.2 mt-10 -73.89 -35.88 64.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.086 . . . . 72.340000000000003 110.266 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.485 ' CA ' ' OE1' ' A' ' 22' ' ' GLN . 0.0 OUTLIER -55.29 -41.16 71.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 65.109999999999999 110.284 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 70.8 mt-10 -58.85 -32.75 69.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 72.109999999999999 110.252 -179.925 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.96 -43.51 62.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.504 1.127 . . . . 75.349999999999994 109.315 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 2.8 tp -66.47 -29.06 69.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.472 1.107 . . . . 74.319999999999993 109.262 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 8.0 tt0 -57.51 -34.17 68.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 64.5 110.351 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.42 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.3 OUTLIER -67.2 -30.99 71.08 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.542 1.151 . . . . 75.310000000000002 109.302 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 4.5 t70 -57.21 -53.38 58.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 74.200000000000003 109.292 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.21 -29.8 67.84 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 71.439999999999998 109.337 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.6 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 13.0 t90 -58.9 -20.35 50.72 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.005 -1.109 . . . . 73.310000000000002 108.005 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.67 -31.14 46.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 74.209999999999994 109.321 179.925 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.38 -32.22 37.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 63.130000000000003 110.056 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.658 ' O ' HD13 ' A' ' 33' ' ' LEU . 0.6 OUTLIER -52.57 -52.4 55.2 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.107 . . . . 61.399999999999999 109.262 -179.965 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 73.2 m95 -48.99 -61.99 1.77 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 74.109999999999999 107.984 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 1.9 t30 . . . . . 0 C--N 1.326 -0.436 0 O-C-N 124.492 1.12 . . . . 74.5 109.327 -179.994 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 N-CA-C 111.014 -0.834 . . . . 61.420000000000002 111.014 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -91.22 -151.43 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.51 0.771 . . . . 75.109999999999999 109.252 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -87.76 16.84 48.68 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.453 1.096 . . . . 61.009999999999998 111.02 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -71.76 -34.69 69.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.527 0.781 . . . . 60.130000000000003 109.352 179.931 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -51.32 -43.57 61.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 54.109999999999999 109.247 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -58.84 -43.59 90.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 1.105 . . . . 54.409999999999997 111.044 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.489 ' O ' ' CD1' ' A' ' 10' ' ' LEU . 0.2 OUTLIER -59.26 -29.71 67.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.095 . . . . 70.200000000000003 109.278 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -84.86 -22.1 53.93 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.597 1.186 . . . . 63.539999999999999 110.979 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -76.44 -52.3 10.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 0.79 . . . . 75.439999999999998 110.93 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 1.029 HD13 ' N ' ' A' ' 11' ' ' GLY . 0.0 OUTLIER -66.66 -23.15 66.11 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.565 1.166 . . . . 53.43 109.346 179.998 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . 1.029 ' N ' HD13 ' A' ' 10' ' ' LEU . . . -56.77 -49.62 69.28 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.465 1.103 . . . . 52.43 110.98 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.43 -44.02 68.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 0.745 . . . . 63.219999999999999 109.331 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -66.43 -31.48 72.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.149 . . . . 73.209999999999994 109.324 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -64.31 -59.9 7.79 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.529 1.143 . . . . 60.119999999999997 111.011 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -48.8 -52.02 26.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 0.744 . . . . 74.109999999999999 110.006 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 2.3 tppp? -45.82 -67.42 0.28 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.417 1.073 . . . . 72.349999999999994 109.349 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 10.4 mmtp . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.545 1.153 . . . . 74.519999999999996 109.326 179.951 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.268 -0.641 . . . . 70.409999999999997 109.268 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -141.0 117.33 10.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.099 . . . . 74.510000000000005 109.297 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -70.11 -33.99 72.54 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.576 1.172 . . . . 74.040000000000006 110.307 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -58.31 -42.06 85.85 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.545 1.153 . . . . 64.329999999999998 110.316 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 11.5 mt-10 -54.49 -31.91 56.85 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.512 1.132 . . . . 54.240000000000002 110.301 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 10.8 tp -74.86 -37.43 62.2 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.558 1.161 . . . . 64.120000000000005 109.339 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.6 tp -68.57 -26.98 65.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 75.239999999999995 109.287 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -58.13 -46.51 85.49 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 54.520000000000003 110.241 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.483 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -55.05 -35.38 64.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 74.230000000000004 109.348 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . 0.472 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 11.9 t0 -56.05 -37.52 69.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 54.530000000000001 109.29 -179.944 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.87 -33.47 62.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 73.340000000000003 109.275 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.589 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 12.8 t90 -74.65 -20.26 59.95 Favored 'General case' 0 C--N 1.326 -0.445 0 N-CA-C 108.022 -1.103 . . . . 75.420000000000002 108.022 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.472 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -53.55 -33.14 53.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.115 . . . . 73.140000000000001 109.281 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 45.5 t -52.39 -32.11 37.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.08 . . . . 71.140000000000001 110.023 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.569 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -52.58 -50.11 63.66 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.118 . . . . 63.32 109.18 -179.944 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 31.2 m95 -49.11 -55.02 13.55 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.558 1.161 . . . . 74.230000000000004 107.933 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 17.7 t-20 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.568 1.167 . . . . 71.109999999999999 109.305 -179.96 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.012 0 N-CA-C 110.975 -0.85 . . . . 72.230000000000004 110.975 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -110.43 82.38 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.486 0.757 . . . . 44.509999999999998 109.29 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.41 1.41 43.1 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.551 1.157 . . . . 44.420000000000002 110.99 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -76.12 -37.08 58.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 0.792 . . . . 70.239999999999995 109.322 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 13.1 tp -48.76 -51.96 26.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 62.210000000000001 109.327 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -58.34 -32.01 68.12 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.508 1.13 . . . . 74.129999999999995 111.037 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -64.35 -36.02 82.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 75.099999999999994 109.338 179.941 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -63.2 -51.62 53.58 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.533 1.146 . . . . 34.200000000000003 110.968 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -56.32 -50.69 70.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 0.779 . . . . 75.450000000000003 111.023 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.641 ' O ' HD12 ' A' ' 10' ' ' LEU . 0.1 OUTLIER -67.65 -30.94 70.63 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.448 1.092 . . . . 72.310000000000002 109.281 -179.964 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -54.18 -45.27 73.89 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.547 1.154 . . . . 70.109999999999999 111.026 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.75 -42.59 68.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 0.728 . . . . 64.209999999999994 109.348 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.27 -23.44 67.42 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.465 1.103 . . . . 73.150000000000006 109.229 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.28 -59.24 5.07 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.533 1.145 . . . . 55.130000000000003 110.968 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 3.0 t -57.93 -41.97 83.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.459 0.741 . . . . 72.409999999999997 109.986 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.9 tmtt? -45.51 -70.49 0.1 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.155 . . . . 60.32 109.349 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 7.3 tptt . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.547 1.155 . . . . 72.310000000000002 109.275 179.988 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 8.1 mtpt . . . . . 0 N--CA 1.454 -0.257 0 N-CA-C 109.263 -0.643 . . . . 72.319999999999993 109.263 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -122.0 -167.42 1.54 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 63.229999999999997 109.31 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 16.1 tt0 -65.59 -26.82 68.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 71.349999999999994 110.285 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 42.9 tt0 -61.38 -54.5 42.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 73.420000000000002 110.363 179.948 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -56.2 -31.83 63.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.125 . . . . 71.129999999999995 110.31 179.935 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 10.0 tp -72.58 -37.92 68.04 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.508 1.13 . . . . 72.409999999999997 109.26 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -68.14 -33.06 73.78 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.467 1.104 . . . . 65.049999999999997 109.293 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -61.89 -32.05 72.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 74.409999999999997 110.345 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.501 ' O ' HD13 ' A' ' 27' ' ' LEU . 0.3 OUTLIER -72.05 -32.22 66.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.635 1.21 . . . . 71.329999999999998 109.306 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . 0.434 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 0.0 OUTLIER -58.63 -38.8 78.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 61.340000000000003 109.265 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 7.4 tttp -74.81 -29.19 61.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 74.510000000000005 109.253 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.591 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 12.9 t90 -73.38 -20.29 60.79 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.93 -1.137 . . . . 73.099999999999994 107.93 -179.925 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.434 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -53.53 -33.09 53.27 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.541 1.151 . . . . 70.400000000000006 109.274 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.46 -32.17 38.38 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 74.209999999999994 109.975 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.567 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -52.48 -50.16 63.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.145 . . . . 74.030000000000001 109.33 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 66.1 m95 -50.94 -54.41 24.49 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.993 -1.114 . . . . 74.439999999999998 107.993 179.95 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.457 1.098 . . . . 72.349999999999994 109.344 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.968 0 N-CA-C 111.001 -0.84 . . . . 62.310000000000002 111.001 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -101.32 13.92 5.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.459 0.741 . . . . 72.340000000000003 109.366 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -83.78 4.04 83.61 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.53 1.144 . . . . 62.299999999999997 111.013 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -86.71 -11.19 51.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 0.788 . . . . 64.510000000000005 109.257 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.3 mp -71.49 -46.79 58.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.164 . . . . 73.530000000000001 109.323 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.559 ' CG ' ' N ' ' A' ' 7' ' ' LEU . 0.1 OUTLIER -79.96 -43.73 21.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 1.093 . . . . 72.340000000000003 111.029 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.618 ' O ' HD13 ' A' ' 7' ' ' LEU . 1.3 tm? -59.88 -39.7 86.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.14 . . . . 64.109999999999999 109.3 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.0 -45.94 60.99 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.448 1.092 . . . . 63.299999999999997 111.011 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -48.36 -44.26 34.38 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 0.748 . . . . 62.409999999999997 110.967 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -76.46 -34.22 58.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 65.140000000000001 109.295 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -52.49 -27.16 25.13 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.529 1.143 . . . . 72.540000000000006 111.014 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -74.0 -42.33 60.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 0.751 . . . . 55.109999999999999 109.295 179.926 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -61.57 -26.08 67.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.477 1.111 . . . . 74.140000000000001 109.246 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -65.9 -57.94 9.96 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.553 1.158 . . . . 44.43 111.013 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.78 -59.19 5.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 0.761 . . . . 71.0 109.971 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 4.2 tttt -48.78 -67.45 0.27 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 74.140000000000001 109.263 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.148 . . . . 74.200000000000003 109.257 -179.936 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 35.6 mttt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.28 -0.637 . . . . 42.140000000000001 109.28 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 5.4 m-20 -139.5 -172.97 3.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.55 1.156 . . . . 63.240000000000002 109.217 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -70.97 -26.55 63.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 65.439999999999998 110.313 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -57.23 -40.61 77.92 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.462 1.101 . . . . 51.140000000000001 110.386 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 8.3 mm-40 -61.01 -33.91 74.01 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.473 1.108 . . . . 71.340000000000003 110.318 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -74.38 -33.96 63.2 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.512 1.133 . . . . 71.420000000000002 109.312 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -72.08 -28.78 63.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 62.229999999999997 109.286 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -62.47 -32.98 73.96 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 73.109999999999999 110.279 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.08 -33.43 75.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.584 1.178 . . . . 74.329999999999998 109.295 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 16.4 t70 -59.53 -43.71 93.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.563 1.164 . . . . 71.420000000000002 109.344 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 5.4 tttm -74.81 -29.17 60.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.452 1.095 . . . . 70.450000000000003 109.281 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.593 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 12.8 t90 -68.99 -20.3 64.16 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 107.974 -1.121 . . . . 71.140000000000001 107.974 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.53 -33.08 53.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.609 1.193 . . . . 63.329999999999998 109.306 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 22.5 t -52.42 -32.21 38.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 63.219999999999999 109.967 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.556 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -52.48 -50.35 62.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 72.109999999999999 109.293 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 76.0 m95 -50.01 -40.38 44.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 74.439999999999998 108.039 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 30.6 t30 . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.571 1.17 . . . . 71.400000000000006 109.292 179.989 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.019 0 N-CA-C 110.975 -0.85 . . . . 62.409999999999997 110.975 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.0 pt -102.34 1.01 10.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.533 0.784 . . . . 73.510000000000005 109.257 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.23 17.31 48.04 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.462 1.101 . . . . 75.530000000000001 111.001 179.936 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -71.06 -7.69 48.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.457 0.739 . . . . 45.32 109.291 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -70.87 -28.85 64.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.585 1.178 . . . . 73.329999999999998 109.269 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -74.53 -42.29 59.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 73.030000000000001 111.017 179.941 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.3 tp -56.91 -45.41 82.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 75.310000000000002 109.281 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . 0.414 ' O ' ' N ' ' A' ' 12' ' ' ALA . . . -66.65 -37.19 92.29 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.49 1.119 . . . . 64.430000000000007 111.019 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 5.0 t80 -54.51 -47.4 73.14 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.503 0.767 . . . . 73.5 110.982 -179.916 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.95 -27.07 60.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 53.219999999999999 109.291 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -78.56 -19.96 72.56 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.441 1.088 . . . . 72.409999999999997 110.959 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . 0.414 ' N ' ' O ' ' A' ' 8' ' ' GLY . . . -68.25 -42.79 79.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 0.736 . . . . 61.329999999999998 109.283 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.98 -27.42 65.37 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.5 1.125 . . . . 21.219999999999999 109.306 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -77.26 -57.18 3.73 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.475 1.109 . . . . 50.100000000000001 110.99 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.91 -32.36 44.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 0.762 . . . . 71.329999999999998 109.96 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.17 -59.69 3.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 62.119999999999997 109.307 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.439 1.087 . . . . 53.109999999999999 109.297 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.273 -0.64 . . . . 54.439999999999998 109.273 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -141.44 143.52 33.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 72.040000000000006 109.271 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -56.8 -34.35 67.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.107 . . . . 63.119999999999997 110.272 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -54.42 -42.56 70.65 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 74.530000000000001 110.306 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -57.79 -32.08 67.19 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.571 1.169 . . . . 53.509999999999998 110.272 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.9 tt -75.38 -37.28 60.66 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.473 1.108 . . . . 72.239999999999995 109.303 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -69.72 -28.63 65.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 70.450000000000003 109.274 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -59.0 -36.89 75.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 73.109999999999999 110.339 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.9 -31.08 69.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 74.409999999999997 109.315 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . 0.445 ' O ' ' HB3' ' A' ' 31' ' ' ALA . 10.5 t0 -57.65 -46.78 83.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.434 1.084 . . . . 72.319999999999993 109.309 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 41.8 tttt -74.71 -35.05 62.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 65.019999999999996 109.309 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.593 ' O ' ' CE3' ' A' ' 30' ' ' TRP . 12.8 t90 -64.29 -20.33 66.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 71.140000000000001 107.985 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.445 ' HB3' ' O ' ' A' ' 28' ' ' ASP . . . -53.56 -33.16 53.71 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 74.510000000000005 109.222 -179.934 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 3.8 m -52.36 -32.19 37.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 63.350000000000001 110.026 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.562 ' HG ' ' CH2' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -52.46 -50.59 62.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 74.219999999999999 109.352 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 31.2 m95 -50.49 -65.93 0.47 Allowed 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.983 -1.117 . . . . 75.120000000000005 107.983 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 1.2 t30 . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.461 1.1 . . . . 74.420000000000002 109.298 179.933 . . . . . . . . 0 0 . 1 stop_ save_