data_2i18_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 2i18 _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.478 ' O ' ' CB ' ' A' ' 8' ' ' LYS . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 6.5 tp -59.69 -57.15 12.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 109.264 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -71.41 -58.18 5.63 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.513 1.133 . . . . 0.0 111.027 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -42.64 -38.97 2.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 0.74 . . . . 0.0 109.273 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.478 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.5 OUTLIER -73.29 -46.42 49.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.317 179.965 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 3.3 t -49.79 -62.38 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.547 1.155 . . . . 0.0 109.282 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.48 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.7 OUTLIER -56.11 -50.37 71.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.3 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . 0.592 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.2 OUTLIER -51.9 -58.09 7.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.145 . . . . 0.0 111.007 -179.981 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.82 -32.47 52.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -80.25 -26.0 39.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' MET . . . . . 0.492 ' HG3' ' CD2' ' A' ' 30' ' ' PHE . 0.0 OUTLIER -75.23 -55.45 5.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 111.01 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 4.8 t70 -40.34 96.62 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.477 ' N ' ' O ' ' A' ' 14' ' ' MET . 10.5 p -113.56 -22.71 4.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . 0.451 ' OD1' ' N ' ' A' ' 18' ' ' GLY . 1.8 t0 -38.87 -78.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.451 ' N ' ' OD1' ' A' ' 17' ' ' ASP . . . 145.76 62.29 0.02 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.537 1.148 . . . . 0.0 111.031 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -159.56 -49.04 0.05 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 0.765 . . . . 0.0 109.305 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . 0.432 ' O ' ' OH ' ' A' ' 11' ' ' TYR . . . 118.69 -7.15 13.64 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.493 1.121 . . . . 0.0 111.018 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . 0.566 ' HG3' ' CD2' ' A' ' 53' ' ' TYR . 0.0 OUTLIER -97.39 148.85 22.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 0.776 . . . . 0.0 109.256 -179.964 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.447 ' HG ' ' CG2' ' A' ' 27' ' ' VAL . 10.2 tp -95.35 92.23 6.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.108 . . . . 0.0 109.331 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 1.2 p -92.61 161.02 14.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 110.397 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.469 ' O ' ' N ' ' A' ' 27' ' ' VAL . 2.0 tttt -59.24 -67.39 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.316 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -39.99 -54.16 2.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.301 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . 0.405 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 69.5 tt0 -62.46 -35.28 78.82 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 110.304 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.587 HG11 ' CD1' ' A' ' 31' ' ' PHE . 1.3 t -67.16 -71.29 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.532 1.145 . . . . 0.0 109.252 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' THR . . . . . 0.468 ' CG2' HG13 ' A' ' 36' ' ' ILE . 1.9 m -44.85 -32.17 1.49 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.456 1.097 . . . . 0.0 110.401 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -63.61 -54.47 35.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.018 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . 0.492 ' CD2' ' HG3' ' A' ' 14' ' ' MET . 1.6 t80 -79.9 -32.96 40.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 111.041 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . 0.587 ' CD1' HG11 ' A' ' 27' ' ' VAL . 24.3 m-85 -78.8 -18.48 54.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.093 . . . . 0.0 110.972 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.493 ' HA ' ' CG2' ' A' ' 36' ' ' ILE . 0.5 OUTLIER -41.26 -28.66 0.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.311 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . 0.438 ' N ' ' C ' ' A' ' 31' ' ' PHE . 8.9 tttt -88.8 -44.37 10.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.465 ' N ' ' O ' ' A' ' 31' ' ' PHE . 34.6 m170 -67.04 -130.67 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.586 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . 0.47 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -107.24 43.46 1.69 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.531 1.145 . . . . 0.0 111.011 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' ILE . . . . . 0.514 ' O ' ' CB ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -36.37 -33.12 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.46 0.741 . . . . 0.0 109.286 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.47 ' N ' ' O ' ' A' ' 35' ' ' GLY . 7.4 mt-10 -65.33 -70.51 0.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.84 -33.31 68.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 0.0 109.283 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.567 HG11 ' CD2' ' A' ' 31' ' ' PHE . 77.9 t -71.69 -38.0 64.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . 0.514 ' CB ' ' O ' ' A' ' 36' ' ' ILE . . . -58.24 -46.3 86.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 16.5 tt0 -64.45 -51.35 63.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.286 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 3.8 mm-40 -62.3 -39.43 92.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 110.27 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 12.5 t -67.23 -43.92 87.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.108 . . . . 0.0 109.268 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.12 -43.81 78.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.992 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 21.2 mmtt -80.56 -19.81 44.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.261 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -68.98 -57.0 6.08 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . 0.412 ' O ' ' C ' ' A' ' 48' ' ' ALA . 0.3 OUTLIER -42.26 -59.46 1.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.412 ' C ' ' O ' ' A' ' 47' ' ' ASP . . . 39.05 49.58 1.65 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.285 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 43.5 t30 -146.7 -46.95 0.19 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 109.34 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 162.3 -57.5 0.29 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.506 1.129 . . . . 0.0 111.005 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 6.3 t70 176.38 66.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 0.77 . . . . 0.0 109.251 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -113.31 -143.04 8.48 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.504 1.127 . . . . 0.0 110.97 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' TYR . . . . . 0.566 ' CD2' ' HG3' ' A' ' 21' ' ' LYS . 0.3 OUTLIER -146.9 167.49 23.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.525 0.779 . . . . 0.0 111.001 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . 0.579 HG21 ' CE1' ' A' ' 59' ' ' PHE . 0.7 OUTLIER -98.64 102.09 12.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 -179.983 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.535 ' CG2' ' CD1' ' A' ' 53' ' ' TYR . 68.2 p -95.6 147.78 23.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 110.4 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.501 ' O ' ' CD1' ' A' ' 60' ' ' LEU . 1.2 mp -40.33 -39.78 1.03 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.271 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.463 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 18.4 pt-20 -66.91 -47.39 71.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.532 1.145 . . . . 0.0 110.255 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.463 ' N ' ' HG3' ' A' ' 57' ' ' GLU . 2.3 tt0 -70.41 -33.32 71.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.278 -179.948 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.579 ' CE1' HG21 ' A' ' 54' ' ' ILE . 0.1 OUTLIER -66.12 -39.64 90.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 110.996 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.501 ' CD1' ' O ' ' A' ' 56' ' ' LEU . 1.8 mt -80.75 -27.0 36.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 5.5 tt0 -71.39 -34.64 70.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.554 1.159 . . . . 0.0 110.291 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -74.42 -29.93 61.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 111.038 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -78.09 -27.7 48.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.988 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 50.6 tp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.261 -179.975 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.402 ' O ' ' C ' ' A' ' 5' ' ' ILE . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . 0.431 ' CG2' ' N ' ' A' ' 6' ' ' GLY . 6.6 tp -39.77 -55.08 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.52 1.138 . . . . 0.0 109.362 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . 0.431 ' N ' ' CG2' ' A' ' 5' ' ' ILE . . . -59.21 -65.64 3.32 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.474 1.109 . . . . 0.0 110.999 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.5 tp -44.55 -39.45 4.92 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.516 0.774 . . . . 0.0 109.259 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 9.8 ttpp -64.15 -46.05 85.79 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.534 1.146 . . . . 0.0 109.361 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . 0.403 ' N ' ' O ' ' A' ' 6' ' ' GLY . 73.3 t -51.41 -60.0 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.463 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.7 OUTLIER -57.81 -49.01 78.07 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 109.395 179.919 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . 0.634 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.1 OUTLIER -53.24 -56.08 19.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 111.001 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.43 -34.11 60.75 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.531 1.144 . . . . 0.0 109.272 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.1 tp -80.35 -23.61 40.41 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 1.127 . . . . 0.0 109.322 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' MET . . . . . 0.467 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 0.1 OUTLIER -73.76 -56.91 4.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.439 1.087 . . . . 0.0 110.942 -179.924 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . 0.435 ' C ' ' O ' ' A' ' 14' ' ' MET . 11.2 t0 -38.2 98.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.337 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.481 HG13 ' CD1' ' A' ' 30' ' ' PHE . 9.9 p -115.39 -35.18 2.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.259 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . 0.422 ' C ' ' O ' ' A' ' 16' ' ' VAL . 4.2 t70 -38.74 -71.79 0.07 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.526 1.141 . . . . 0.0 109.344 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 134.5 43.09 0.13 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.513 1.133 . . . . 0.0 111.037 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 26.2 m-20 -128.84 -43.64 1.36 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.527 0.781 . . . . 0.0 109.309 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . 0.428 ' O ' ' OH ' ' A' ' 11' ' ' TYR . . . 116.29 -23.02 10.79 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.462 1.101 . . . . 0.0 111.036 -179.932 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . 0.571 ' HG3' ' CD2' ' A' ' 53' ' ' TYR . 0.0 OUTLIER -96.2 147.8 23.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.438 0.728 . . . . 0.0 109.32 179.928 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.589 ' HG ' ' CE1' ' A' ' 11' ' ' TYR . 5.8 mt -94.74 94.44 8.11 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.461 1.1 . . . . 0.0 109.38 179.932 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' THR . . . . . 0.458 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.2 p -92.41 161.24 14.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.563 1.164 . . . . 0.0 110.411 -179.937 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.443 ' O ' ' N ' ' A' ' 27' ' ' VAL . 12.2 ttmt -54.73 -66.37 0.41 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.532 1.145 . . . . 0.0 109.349 179.925 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -40.44 -56.24 2.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.439 1.087 . . . . 0.0 110.346 179.943 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 82.3 tt0 -63.03 -33.32 75.18 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.437 1.086 . . . . 0.0 110.301 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.529 HG13 ' CD1' ' A' ' 31' ' ' PHE . 1.8 t -68.69 -71.14 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.34 179.917 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' THR . . . . . 0.499 ' O ' ' CB ' ' A' ' 32' ' ' LYS . 15.6 m -43.48 -35.68 1.73 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 110.378 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 12.7 t -62.16 -58.61 7.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.443 1.089 . . . . 0.0 110.039 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . 0.481 ' CD1' HG13 ' A' ' 16' ' ' VAL . 1.7 t80 -72.59 -34.91 67.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 111.023 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . 0.582 ' CE2' HG22 ' A' ' 39' ' ' VAL . 17.3 m-85 -75.7 -19.72 58.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.446 1.091 . . . . 0.0 111.031 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.499 ' CB ' ' O ' ' A' ' 28' ' ' THR . 8.1 mmtt -55.46 -20.67 13.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 109.319 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.3 tttm -85.65 -19.32 31.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.32 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.403 ' N ' ' O ' ' A' ' 31' ' ' PHE . 3.8 m80 -106.22 -132.77 0.32 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 0.0 109.545 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . 0.529 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -105.59 43.59 1.64 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.513 1.133 . . . . 0.0 110.974 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' ILE . . . . . 0.537 ' O ' ' N ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -29.8 -44.62 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.539 0.788 . . . . 0.0 109.391 -179.99 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.464 ' O ' ' CB ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -40.74 -60.29 1.19 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.119 . . . . 0.0 110.27 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.417 ' N ' ' O ' ' A' ' 35' ' ' GLY . 5.4 mttm -51.88 -63.32 1.18 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.536 1.148 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.582 HG22 ' CE2' ' A' ' 31' ' ' PHE . 0.4 OUTLIER -50.94 -28.21 6.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.285 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . 0.537 ' N ' ' O ' ' A' ' 36' ' ' ILE . . . -60.22 -53.47 57.29 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 23.0 tt0 -69.82 -44.79 69.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.14 . . . . 0.0 110.321 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -60.99 -54.75 41.07 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.47 1.106 . . . . 0.0 110.267 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . 0.507 ' CG1' ' O ' ' A' ' 39' ' ' VAL . 1.8 p -64.98 -27.88 43.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.39 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' MET . . . . . 0.502 ' CG ' ' O ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -61.05 -48.64 80.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 111.052 179.909 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 3.2 mmpt? -80.5 -21.99 41.38 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.506 1.129 . . . . 0.0 109.267 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -76.87 -51.84 10.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 109.333 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 8.2 t0 -83.54 51.84 2.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.295 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -80.7 -15.47 56.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.308 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 13.4 t30 -56.93 -27.5 61.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 109.28 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . 0.465 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . 153.82 -55.48 0.43 Allowed Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.479 1.112 . . . . 0.0 110.969 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . 0.465 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 6.3 m-20 159.07 70.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 0.758 . . . . 0.0 109.328 -179.935 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -103.72 -136.52 8.99 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.483 1.115 . . . . 0.0 110.998 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' TYR . . . . . 0.577 ' CD1' ' CG2' ' A' ' 55' ' ' THR . 0.3 OUTLIER -156.42 169.22 25.1 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.548 0.793 . . . . 0.0 111.008 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . 0.588 HG23 ' CE1' ' A' ' 59' ' ' PHE . 0.7 OUTLIER -97.42 102.84 13.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.306 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.577 ' CG2' ' CD1' ' A' ' 53' ' ' TYR . 71.0 p -97.46 142.21 29.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 110.402 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.437 ' C ' ' O ' ' A' ' 55' ' ' THR . 0.6 OUTLIER -37.34 -40.47 0.35 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.107 . . . . 0.0 109.241 179.976 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.425 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 13.5 pt-20 -68.03 -51.98 40.72 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.526 1.141 . . . . 0.0 110.284 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.446 ' O ' ' CD1' ' A' ' 62' ' ' PHE . 0.6 OUTLIER -64.6 -40.41 95.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 110.283 -179.99 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.588 ' CE1' HG23 ' A' ' 54' ' ' ILE . 0.2 OUTLIER -63.69 -35.96 82.28 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.562 1.164 . . . . 0.0 111.006 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -78.95 -66.76 0.82 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 0.0 109.307 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -40.81 -38.84 0.99 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.528 1.143 . . . . 0.0 110.319 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 62' ' ' PHE . . . . . 0.446 ' CD1' ' O ' ' A' ' 58' ' ' GLU . 0.4 OUTLIER -46.97 -43.19 19.01 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.454 1.096 . . . . 0.0 111.01 179.957 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 4.7 t -79.46 -46.04 18.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.431 1.082 . . . . 0.0 110.034 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.432 1.082 . . . . 0.0 109.299 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.251 -0.648 . . . . 0.0 109.251 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . 0.409 ' O ' ' N ' ' A' ' 9' ' ' VAL . 18.2 mt -59.26 -61.9 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.517 1.135 . . . . 0.0 109.279 -179.942 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . 0.413 ' O ' ' N ' ' A' ' 9' ' ' VAL . . . -42.31 -66.11 1.14 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.514 1.134 . . . . 0.0 111.038 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -46.97 -39.43 12.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 0.75 . . . . 0.0 109.252 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -67.52 -38.89 84.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.573 1.171 . . . . 0.0 109.321 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . 0.413 ' N ' ' O ' ' A' ' 6' ' ' GLY . 98.1 t -56.92 -57.51 9.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.467 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.1 OUTLIER -58.91 -50.52 73.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.135 . . . . 0.0 109.251 -179.963 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . 0.629 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.1 OUTLIER -55.26 -58.2 8.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 110.965 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.404 ' CD ' ' C ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -54.77 -32.29 59.85 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.545 1.153 . . . . 0.0 109.309 -179.958 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -80.43 -24.81 39.36 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.485 1.116 . . . . 0.0 109.308 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' MET . . . . . 0.529 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 0.3 OUTLIER -76.08 -47.4 24.72 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.491 1.119 . . . . 0.0 110.967 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.2 t70 -53.22 90.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.43 1.081 . . . . 0.0 109.322 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.455 ' N ' ' O ' ' A' ' 14' ' ' MET . 12.6 t -114.84 -32.65 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.289 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . 0.445 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 20.6 t0 -39.43 -34.02 0.19 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.402 ' N ' ' C ' ' A' ' 16' ' ' VAL . . . 98.04 80.97 1.57 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.464 1.102 . . . . 0.0 111.015 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 8.9 m-20 -161.0 -53.9 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.45 0.735 . . . . 0.0 109.261 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . 0.4 ' O ' ' OH ' ' A' ' 11' ' ' TYR . . . 117.17 -22.66 10.27 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.474 1.109 . . . . 0.0 110.976 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . 0.559 ' HG3' ' CD2' ' A' ' 53' ' ' TYR . 0.0 OUTLIER -96.93 147.94 23.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 0.779 . . . . 0.0 109.338 179.941 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.591 HD21 ' CD1' ' A' ' 11' ' ' TYR . 9.4 tp -94.94 92.11 6.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' THR . . . . . 0.457 ' CG2' ' HB3' ' A' ' 53' ' ' TYR . 4.9 p -91.88 156.73 17.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 110.449 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.412 ' HG3' ' N ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -58.53 -39.3 79.75 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.467 1.104 . . . . 0.0 109.279 179.996 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.412 ' N ' ' HG3' ' A' ' 24' ' ' LYS . 1.5 tt0 -59.92 -56.83 16.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.084 . . . . 0.0 110.252 -179.94 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . 0.445 ' OE2' ' N ' ' A' ' 17' ' ' ASP . 63.4 tt0 -63.52 -31.46 72.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.319 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.558 HG11 ' CD1' ' A' ' 31' ' ' PHE . 1.4 t -70.09 -70.93 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.346 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' THR . . . . . 0.441 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 6.1 t -45.29 -32.44 1.98 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 110.369 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 9.1 t -67.52 -50.1 60.33 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.587 1.179 . . . . 0.0 110.024 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -80.74 -29.8 36.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.14 . . . . 0.0 110.976 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . 0.582 ' CE2' HG23 ' A' ' 39' ' ' VAL . 14.2 m-85 -79.9 -19.06 49.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 111.018 179.942 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.98 -20.24 3.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 109.364 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -87.37 -28.31 22.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.431 ' N ' ' O ' ' A' ' 31' ' ' PHE . 67.3 m80 -93.84 -129.9 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 0.0 109.572 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . 0.529 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -105.49 42.96 1.77 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.482 1.114 . . . . 0.0 111.051 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' ILE . . . . . 0.529 ' C ' ' O ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -29.86 -53.58 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.541 0.789 . . . . 0.0 109.289 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.409 ' C ' ' O ' ' A' ' 36' ' ' ILE . 38.2 mt-10 -37.87 -57.73 0.99 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.085 . . . . 0.0 110.279 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.454 ' N ' ' O ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -52.85 -66.32 0.41 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 109.291 179.949 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.582 HG23 ' CE2' ' A' ' 31' ' ' PHE . 0.4 OUTLIER -49.0 -30.64 3.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.521 1.138 . . . . 0.0 109.344 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . 0.503 ' N ' ' O ' ' A' ' 36' ' ' ILE . . . -58.45 -50.32 74.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 27.2 tt0 -71.85 -48.61 44.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.117 . . . . 0.0 110.265 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -57.07 -52.21 66.18 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.59 1.182 . . . . 0.0 110.281 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . 0.509 ' CG2' ' O ' ' A' ' 39' ' ' VAL . 97.5 t -61.22 -40.06 84.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 109.233 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 3.8 mtt -52.5 -47.76 66.4 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.431 1.082 . . . . 0.0 111.033 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 11.6 mmtt -80.23 -19.35 47.11 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.488 1.117 . . . . 0.0 109.287 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -74.94 -53.98 8.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.152 . . . . 0.0 109.309 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . 0.448 ' OD2' ' N ' ' A' ' 52' ' ' GLY . 8.1 t0 -101.78 56.0 0.82 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.413 1.071 . . . . 0.0 109.337 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -94.28 -29.25 15.15 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -69.83 -12.11 61.37 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.466 1.103 . . . . 0.0 109.291 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -166.72 -123.34 0.65 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.503 1.127 . . . . 0.0 111.004 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 7.9 t0 175.69 57.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 0.742 . . . . 0.0 109.265 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . 0.448 ' N ' ' OD2' ' A' ' 47' ' ' ASP . . . -103.19 -146.91 17.8 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.503 1.127 . . . . 0.0 111.062 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' TYR . . . . . 0.565 ' CD1' ' CG2' ' A' ' 55' ' ' THR . 0.4 OUTLIER -130.74 166.87 19.83 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.548 0.793 . . . . 0.0 111.005 179.968 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . 0.582 HG22 ' CD1' ' A' ' 59' ' ' PHE . 0.8 OUTLIER -99.05 101.77 12.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.456 1.098 . . . . 0.0 109.353 179.934 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.565 ' CG2' ' CD1' ' A' ' 53' ' ' TYR . 72.5 p -95.85 143.84 26.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.339 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.425 ' C ' ' O ' ' A' ' 55' ' ' THR . 4.5 mp -38.53 -40.96 0.62 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.158 . . . . 0.0 109.25 -179.924 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.449 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 14.1 pt-20 -65.24 -50.27 66.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.099 . . . . 0.0 110.296 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.456 ' N ' ' O ' ' A' ' 55' ' ' THR . 7.9 tt0 -69.14 -38.63 78.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.266 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.582 ' CD1' HG22 ' A' ' 54' ' ' ILE . 0.3 OUTLIER -62.51 -34.5 77.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.406 1.066 . . . . 0.0 111.011 179.995 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -77.72 -57.14 3.97 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.533 1.145 . . . . 0.0 109.284 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 23.2 tt0 -48.84 -39.31 25.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.288 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -46.06 -49.59 16.16 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.591 1.182 . . . . 0.0 110.993 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 14.8 t -75.78 -52.16 11.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 0.0 109.957 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 109.312 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.356 -0.609 . . . . 0.0 109.356 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . 0.475 ' O ' ' CG2' ' A' ' 9' ' ' VAL . 0.3 OUTLIER -52.33 -31.12 14.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 179.924 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . 0.442 ' O ' ' N ' ' A' ' 9' ' ' VAL . . . -66.65 -69.28 1.4 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.512 1.132 . . . . 0.0 110.999 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mp -46.51 -35.17 5.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 0.761 . . . . 0.0 109.334 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.423 ' CG ' HD21 ' A' ' 56' ' ' LEU . 22.1 ttpt -67.67 -41.09 84.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.367 179.934 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . 0.475 ' CG2' ' O ' ' A' ' 5' ' ' ILE . 44.6 t -58.39 -44.46 88.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.311 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.471 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.0 OUTLIER -70.93 -46.7 61.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . 0.628 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.1 OUTLIER -60.51 -55.97 27.03 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 0.0 110.968 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.433 ' CD ' ' N ' ' A' ' 13' ' ' LEU . 0.0 OUTLIER -54.48 -41.62 69.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.558 1.161 . . . . 0.0 109.279 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.495 ' CD1' ' O ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -72.18 -34.07 68.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.278 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' MET . . . . . 0.493 ' O ' ' CG2' ' A' ' 16' ' ' VAL . 1.4 ttp -71.52 -41.27 69.41 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.567 1.167 . . . . 0.0 110.948 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . 0.494 ' OD2' ' CA ' ' A' ' 20' ' ' GLY . 5.8 t70 -43.55 96.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.363 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.569 HG22 ' CE1' ' A' ' 30' ' ' PHE . 76.5 t -128.47 78.56 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.288 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -148.87 -57.15 0.21 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.302 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 130.18 42.96 0.2 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.428 1.08 . . . . 0.0 111.076 -179.938 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 19.1 p-10 -137.4 -48.09 0.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.596 0.821 . . . . 0.0 109.272 -179.927 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . 0.494 ' CA ' ' OD2' ' A' ' 15' ' ' ASP . . . 103.01 -6.9 51.95 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.496 1.122 . . . . 0.0 110.97 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . 0.566 ' HB3' ' CD1' ' A' ' 53' ' ' TYR . 0.0 OUTLIER -98.15 155.1 17.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 0.782 . . . . 0.0 109.327 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.499 HD11 ' CD1' ' A' ' 11' ' ' TYR . 6.7 tp -96.53 91.8 5.95 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 109.368 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -93.21 164.5 13.22 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.503 1.127 . . . . 0.0 110.418 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.465 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.5 OUTLIER -64.32 -65.91 0.61 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -40.1 -54.36 2.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 110.334 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . 0.447 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 86.6 tt0 -61.89 -35.29 77.91 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.49 1.119 . . . . 0.0 110.257 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.577 HG12 ' CD1' ' A' ' 31' ' ' PHE . 1.3 t -67.45 -71.25 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.111 . . . . 0.0 109.352 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' THR . . . . . 0.494 ' O ' ' CB ' ' A' ' 32' ' ' LYS . 1.7 m -44.62 -30.87 0.99 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.422 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.35 -54.5 27.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.553 1.158 . . . . 0.0 110.011 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . 0.569 ' CE1' HG22 ' A' ' 16' ' ' VAL . 0.5 OUTLIER -79.57 -31.44 41.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 111.072 179.911 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . 0.577 ' CD1' HG12 ' A' ' 27' ' ' VAL . 24.5 m-85 -80.35 -18.48 48.96 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.566 1.166 . . . . 0.0 110.986 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.494 ' CB ' ' O ' ' A' ' 28' ' ' THR . 0.4 OUTLIER -46.11 -25.83 0.65 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.476 1.11 . . . . 0.0 109.259 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . 0.415 ' N ' ' C ' ' A' ' 31' ' ' PHE . 0.3 OUTLIER -90.67 -34.81 15.27 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.485 1.115 . . . . 0.0 109.308 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.492 ' N ' ' O ' ' A' ' 31' ' ' PHE . 16.7 m170 -79.32 -129.4 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.501 1.126 . . . . 0.0 109.601 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . 0.495 ' O ' ' N ' ' A' ' 38' ' ' LYS . . . -107.37 43.98 1.58 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.447 1.092 . . . . 0.0 110.972 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' ILE . . . . . 0.575 ' O ' ' CB ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -34.49 -44.96 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.533 0.784 . . . . 0.0 109.312 179.974 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.42 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 3.3 mm-40 -53.09 -54.22 38.84 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.11 . . . . 0.0 110.27 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.495 ' N ' ' O ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -61.64 -70.14 0.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.434 1.084 . . . . 0.0 109.238 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.574 HG13 ' CE2' ' A' ' 31' ' ' PHE . 0.0 OUTLIER -42.32 -40.12 0.88 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.267 -179.932 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . 0.575 ' CB ' ' O ' ' A' ' 36' ' ' ILE . . . -55.91 -48.06 76.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.471 1.107 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . 0.45 ' N ' ' O ' ' A' ' 38' ' ' LYS . 21.3 tt0 -67.1 -52.37 42.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.15 . . . . 0.0 110.292 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.89 -46.14 85.37 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.426 1.078 . . . . 0.0 110.323 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 37.6 t -62.51 -42.88 97.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 109.299 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -54.26 -42.04 69.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.416 1.072 . . . . 0.0 110.972 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.2 mttm -79.54 -23.38 42.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.327 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -76.79 -51.45 11.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.139 . . . . 0.0 109.276 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 7.0 t0 -85.5 51.55 2.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.381 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -101.83 79.49 1.92 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 109.231 -179.898 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 19.4 t-20 -169.79 -41.87 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 109.284 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . 0.5 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . -149.83 -87.64 0.06 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.513 1.133 . . . . 0.0 111.051 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . 0.5 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 1.4 m-20 156.15 70.44 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 0.744 . . . . 0.0 109.302 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -120.48 -147.81 7.93 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.463 1.102 . . . . 0.0 111.022 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' TYR . . . . . 0.566 ' CD1' ' HB3' ' A' ' 21' ' ' LYS . 0.3 OUTLIER -127.82 167.11 17.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.401 0.706 . . . . 0.0 110.981 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . 0.572 HG22 ' CE2' ' A' ' 59' ' ' PHE . 0.7 OUTLIER -98.65 103.08 14.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.299 179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.505 ' OG1' ' CG ' ' A' ' 57' ' ' GLU . 2.6 p -94.65 136.85 34.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 110.376 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.423 ' C ' ' O ' ' A' ' 55' ' ' THR . 5.3 mp -38.59 -48.13 1.4 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.299 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.505 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 11.1 pt-20 -54.5 -46.62 73.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 110.272 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.486 ' N ' ' O ' ' A' ' 55' ' ' THR . 2.6 mm-40 -75.17 -43.04 54.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 110.297 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.572 ' CE2' HG22 ' A' ' 54' ' ' ILE . 0.1 OUTLIER -47.74 -41.81 23.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.53 1.144 . . . . 0.0 110.983 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 2.9 mt -80.47 -51.56 8.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.413 1.071 . . . . 0.0 109.237 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 12.2 mt-10 -50.89 -38.3 48.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.429 1.081 . . . . 0.0 110.331 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 5.7 t80 -80.03 -38.97 30.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 111.042 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 1.3 m -65.56 -53.51 41.05 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.024 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 3.5 tp . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.433 1.083 . . . . 0.0 109.278 -179.992 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.3 tptm . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . 0.469 ' O ' ' CD1' ' A' ' 5' ' ' ILE . 0.2 OUTLIER -69.03 -30.09 45.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.569 1.168 . . . . 0.0 109.33 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . 0.41 ' N ' HG23 ' A' ' 5' ' ' ILE . . . -69.94 -64.06 3.07 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.476 1.11 . . . . 0.0 111.04 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 mp -53.34 -40.64 65.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.412 0.713 . . . . 0.0 109.289 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.28 -44.44 97.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.11 . . . . 0.0 109.265 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 3.4 t -55.18 -54.55 23.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.254 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.483 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.0 OUTLIER -61.12 -52.37 65.16 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 109.337 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . 0.618 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.1 OUTLIER -54.25 -59.87 4.09 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.441 1.088 . . . . 0.0 111.013 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.434 ' C ' ' CD ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -53.58 -31.46 46.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.14 . . . . 0.0 109.327 -179.966 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 6.3 tt -80.28 -28.16 38.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 109.318 179.944 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' MET . . . . . 0.621 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 0.2 OUTLIER -72.84 -53.67 10.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.955 -179.98 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 19.7 t0 -52.16 94.06 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.437 1.086 . . . . 0.0 109.269 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.478 HG12 ' CD1' ' A' ' 30' ' ' PHE . 12.6 p -112.44 -29.99 2.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . 0.438 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 18.0 t70 -40.05 -49.03 2.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.092 . . . . 0.0 109.338 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 108.54 50.42 0.75 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.554 1.159 . . . . 0.0 111.071 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -121.41 -43.16 2.41 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.452 0.737 . . . . 0.0 109.302 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 112.47 -29.26 8.39 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.498 1.123 . . . . 0.0 110.971 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . 0.529 ' HB3' ' CD1' ' A' ' 53' ' ' TYR . 0.0 OUTLIER -97.12 152.96 18.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 0.777 . . . . 0.0 109.306 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.464 ' CB ' HG23 ' A' ' 54' ' ' ILE . 8.4 tp -95.53 91.65 6.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.434 1.084 . . . . 0.0 109.278 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -91.27 162.41 14.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.13 . . . . 0.0 110.431 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.442 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.3 tttt -60.55 -60.48 3.74 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.435 1.085 . . . . 0.0 109.314 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -40.57 -57.21 1.9 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.287 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . 0.442 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 73.6 tt0 -62.13 -32.63 73.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.312 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.596 HG13 ' CD1' ' A' ' 31' ' ' PHE . 0.9 OUTLIER -69.46 -70.24 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.229 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' THR . . . . . 0.523 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 1.4 m -41.66 -36.43 0.96 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 110.442 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 1.4 t -63.9 -57.17 10.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 109.997 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . 0.522 ' CE2' ' HA ' ' A' ' 14' ' ' MET . 1.1 t80 -72.68 -32.52 65.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.151 . . . . 0.0 111.044 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . 0.621 ' CE1' ' SD ' ' A' ' 14' ' ' MET . 19.5 m-85 -79.91 -18.94 49.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 0.0 110.978 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.51 ' CG ' ' O ' ' A' ' 28' ' ' THR . 0.1 OUTLIER -55.49 -20.26 12.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 4.9 mtpm? -90.81 -16.98 27.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.533 1.146 . . . . 0.0 109.294 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 31' ' ' PHE . 27.0 m170 -104.5 -129.04 0.25 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.495 1.122 . . . . 0.0 109.596 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . 0.482 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -110.78 45.55 1.3 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.484 1.115 . . . . 0.0 110.966 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' ILE . . . . . 0.546 ' O ' ' N ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -34.97 -34.97 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.531 0.783 . . . . 0.0 109.325 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.482 ' N ' ' O ' ' A' ' 35' ' ' GLY . 10.9 mt-10 -48.83 -70.9 0.08 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 110.245 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.6 pttt -54.12 -39.81 66.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.11 . . . . 0.0 109.293 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.576 HG13 ' CD2' ' A' ' 31' ' ' PHE . 10.9 t -61.19 -38.74 80.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.231 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . 0.546 ' N ' ' O ' ' A' ' 36' ' ' ILE . . . -60.05 -47.89 84.0 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.525 1.14 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 10.0 tt0 -65.8 -47.5 74.9 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.437 1.086 . . . . 0.0 110.295 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 13.6 tt0 -63.14 -47.92 80.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.423 1.077 . . . . 0.0 110.29 -179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 40.8 t -65.2 -34.08 68.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -60.26 -46.35 90.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 110.969 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 2.6 mttt -80.14 -20.13 45.66 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -77.89 -52.4 8.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.574 1.171 . . . . 0.0 109.264 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 39.4 t0 -104.8 61.27 0.7 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -103.38 -41.11 6.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.34 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -52.87 -21.02 3.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.316 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -155.29 -119.48 0.67 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.527 1.142 . . . . 0.0 110.96 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 29.7 p30 173.38 60.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 0.782 . . . . 0.0 109.298 179.928 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -113.47 -148.92 10.22 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' TYR . . . . . 0.529 ' CD1' ' HB3' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -124.34 167.39 14.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 0.759 . . . . 0.0 110.976 -179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . 0.575 HG22 ' CE1' ' A' ' 59' ' ' PHE . 0.7 OUTLIER -98.45 103.42 14.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 0.0 109.308 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.503 ' OG1' ' CG ' ' A' ' 57' ' ' GLU . 2.6 p -94.37 136.21 34.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 0.0 110.457 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.4 ' C ' ' O ' ' A' ' 55' ' ' THR . 0.3 OUTLIER -40.23 -45.67 2.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.562 1.163 . . . . 0.0 109.275 -179.967 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.503 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 14.9 pt-20 -56.27 -45.17 80.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.296 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.473 ' N ' ' O ' ' A' ' 55' ' ' THR . 1.0 OUTLIER -78.48 -41.18 33.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.133 . . . . 0.0 110.376 179.949 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.575 ' CE1' HG22 ' A' ' 54' ' ' ILE . 0.3 OUTLIER -57.22 -35.87 70.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 110.954 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -80.64 -51.65 8.48 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.1 . . . . 0.0 109.283 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -48.36 -38.53 19.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.133 . . . . 0.0 110.305 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -77.8 -28.35 50.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.119 . . . . 0.0 110.962 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -72.29 -23.78 61.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.545 1.153 . . . . 0.0 109.995 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 8.5 tp . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.445 1.091 . . . . 0.0 109.233 -179.954 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 6' ' ' GLY . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . 0.489 ' O ' ' CG2' ' A' ' 9' ' ' VAL . 0.0 OUTLIER -39.19 -31.11 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.163 . . . . 0.0 109.289 -179.951 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . 0.438 ' N ' HG22 ' A' ' 5' ' ' ILE . . . -71.18 -67.98 1.74 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.482 1.114 . . . . 0.0 110.998 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mp -47.43 -34.77 7.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 0.795 . . . . 0.0 109.343 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -69.41 -44.19 71.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.274 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . 0.489 ' CG2' ' O ' ' A' ' 5' ' ' ILE . 17.8 t -52.89 -52.28 29.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 0.0 109.259 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.428 ' O ' ' N ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -59.16 -68.39 0.28 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 -179.99 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . 0.621 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.0 OUTLIER -44.15 -48.73 9.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 111.014 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.05 -36.24 70.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 109.332 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.428 ' N ' ' O ' ' A' ' 10' ' ' LEU . 0.3 OUTLIER -80.05 -24.13 40.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.315 179.953 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' MET . . . . . 0.457 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 20.0 mtt -76.5 -40.1 51.16 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.587 1.18 . . . . 0.0 110.979 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . 0.411 ' C ' ' O ' ' A' ' 14' ' ' MET . 3.2 t70 -39.46 97.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 109.301 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.455 ' N ' ' O ' ' A' ' 14' ' ' MET . 3.3 p -127.58 93.53 2.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.239 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 18.6 m-20 -174.78 -61.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.291 179.919 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 133.47 67.79 0.08 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.496 1.123 . . . . 0.0 111.023 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -163.15 -49.48 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 0.758 . . . . 0.0 109.277 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 105.24 -2.49 40.37 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.494 1.121 . . . . 0.0 110.954 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . 0.583 ' HG3' ' CD2' ' A' ' 53' ' ' TYR . 2.5 pttt -97.17 148.14 23.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 0.764 . . . . 0.0 109.357 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.532 HD21 ' CG ' ' A' ' 11' ' ' TYR . 7.6 tp -95.5 92.62 6.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 109.329 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -93.12 162.95 13.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 0.0 110.39 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -56.08 -66.34 0.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.261 -179.971 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -40.34 -52.18 2.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 110.27 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . 0.452 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 36.3 tt0 -63.46 -35.78 81.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 110.356 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.471 ' CG2' ' HG ' ' A' ' 22' ' ' LEU . 2.2 t -69.79 -71.18 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 109.289 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' THR . . . . . 0.497 ' OG1' ' CD1' ' A' ' 36' ' ' ILE . 6.2 m -46.35 -30.49 2.12 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.479 1.112 . . . . 0.0 110.352 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 5.6 m -66.74 -54.4 23.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.02 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 13.1 t80 -77.41 -31.15 53.9 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.513 1.133 . . . . 0.0 110.987 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . 0.467 ' O ' ' N ' ' A' ' 34' ' ' HIS . 5.4 m-85 -80.41 -18.66 48.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.091 . . . . 0.0 110.912 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.44 ' CB ' ' O ' ' A' ' 28' ' ' THR . 1.1 mtpt -49.43 -23.87 1.73 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.423 1.077 . . . . 0.0 109.277 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 34.1 mtpt -82.22 -35.35 28.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.316 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.467 ' N ' ' O ' ' A' ' 31' ' ' PHE . 95.1 m-70 -87.58 -128.38 0.05 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.505 1.128 . . . . 0.0 109.603 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . 0.531 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -120.41 48.16 0.97 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.538 1.149 . . . . 0.0 110.969 -179.935 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' ILE . . . . . 0.537 ' O ' ' N ' ' A' ' 40' ' ' ALA . 0.3 OUTLIER -29.74 -47.22 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.503 0.766 . . . . 0.0 109.298 179.942 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.508 ' O ' ' CB ' ' A' ' 40' ' ' ALA . 2.6 mt-10 -34.67 -66.36 0.18 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.455 1.097 . . . . 0.0 110.362 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 26.9 tttt -48.76 -68.63 0.16 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.454 HG12 ' CG2' ' A' ' 43' ' ' VAL . 42.6 t -44.83 -30.86 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.565 1.165 . . . . 0.0 109.293 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . 0.537 ' N ' ' O ' ' A' ' 36' ' ' ILE . . . -60.34 -51.96 67.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.563 1.164 . . . . 0.0 109.341 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 16.2 tt0 -60.83 -47.69 85.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.436 1.085 . . . . 0.0 110.316 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 7.5 tp60 -62.63 -45.1 94.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.147 . . . . 0.0 110.363 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . 0.454 ' CG2' HG12 ' A' ' 39' ' ' VAL . 11.2 t -65.67 -34.13 68.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.56 1.163 . . . . 0.0 109.313 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -62.94 -43.72 98.02 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.449 1.093 . . . . 0.0 111.041 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 3.3 mttm -78.08 -23.02 48.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 179.935 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -79.95 -49.73 11.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.432 1.083 . . . . 0.0 109.273 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . 0.443 ' OD2' ' N ' ' A' ' 52' ' ' GLY . 59.0 t0 -107.23 58.9 0.62 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -100.36 -41.41 7.05 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -54.0 -20.03 5.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.277 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -153.24 -124.23 0.99 Allowed Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.425 1.078 . . . . 0.0 110.978 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 7.0 t70 177.83 57.1 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.591 0.818 . . . . 0.0 109.263 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . 0.443 ' N ' ' OD2' ' A' ' 47' ' ' ASP . . . -105.73 -147.92 16.05 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.47 1.106 . . . . 0.0 110.983 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' TYR . . . . . 0.583 ' CD2' ' HG3' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -125.41 167.7 14.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 0.767 . . . . 0.0 110.995 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . 0.577 HG21 ' CE1' ' A' ' 59' ' ' PHE . 0.7 OUTLIER -98.16 101.85 12.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 0.0 109.28 -179.943 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.489 ' O ' ' N ' ' A' ' 58' ' ' GLU . 26.1 p -96.47 135.96 37.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 0.0 110.382 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.431 ' C ' ' O ' ' A' ' 55' ' ' THR . 1.1 tt -37.92 -43.37 0.69 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.412 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 14.4 pt-20 -57.66 -49.43 76.52 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.562 1.163 . . . . 0.0 110.284 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.489 ' N ' ' O ' ' A' ' 55' ' ' THR . 2.9 tt0 -76.51 -45.56 30.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 110.3 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.577 ' CE1' HG21 ' A' ' 54' ' ' ILE . 0.5 OUTLIER -48.48 -42.02 31.54 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.539 1.149 . . . . 0.0 110.999 -179.941 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.453 ' O ' ' N ' ' A' ' 63' ' ' SER . 3.8 tt -79.54 -62.87 1.56 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 109.256 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -46.07 -28.64 1.24 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.292 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 62' ' ' PHE . . . . . 0.482 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 42.3 t80 -79.98 -34.09 38.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.126 . . . . 0.0 111.022 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 63' ' ' SER . . . . . 0.453 ' N ' ' O ' ' A' ' 60' ' ' LEU . 36.3 t -71.75 -49.95 34.4 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.476 1.11 . . . . 0.0 109.974 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 109.364 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.1 tptt . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . 0.472 ' O ' ' CG2' ' A' ' 9' ' ' VAL . 0.1 OUTLIER -40.56 -35.02 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 109.341 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -70.38 -62.67 3.57 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.543 1.152 . . . . 0.0 111.038 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mp -52.96 -33.6 51.89 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.448 0.734 . . . . 0.0 109.336 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.14 -41.08 74.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . 0.472 ' CG2' ' O ' ' A' ' 5' ' ' ILE . 21.7 t -56.17 -52.18 54.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 109.325 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.473 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.2 OUTLIER -62.43 -50.33 71.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.286 -179.977 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . 0.648 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.0 OUTLIER -56.45 -53.33 58.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 110.987 -179.966 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.32 -33.99 66.12 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.122 . . . . 0.0 109.255 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.7 tt -80.02 -28.42 39.39 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' MET . . . . . 0.575 ' HE1' ' CZ ' ' A' ' 31' ' ' PHE . 20.0 mtt -70.11 -49.29 52.23 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.486 1.116 . . . . 0.0 110.954 -179.937 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 7.5 t0 -48.12 93.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.413 1.071 . . . . 0.0 109.305 -179.927 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.472 ' N ' ' O ' ' A' ' 14' ' ' MET . 11.2 p -115.95 -35.37 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 109.32 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . 0.406 ' C ' ' O ' ' A' ' 16' ' ' VAL . 5.6 t0 -39.95 -48.07 2.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.122 . . . . 0.0 109.345 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 112.63 89.59 1.83 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.535 1.147 . . . . 0.0 111.011 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 7.3 m-20 -168.01 -48.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 0.785 . . . . 0.0 109.329 -179.929 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . 0.405 ' O ' ' OH ' ' A' ' 11' ' ' TYR . . . 111.5 -22.01 20.59 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.487 1.117 . . . . 0.0 111.093 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . 0.571 ' HB3' ' CD1' ' A' ' 53' ' ' TYR . 0.2 OUTLIER -97.23 152.68 18.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 0.783 . . . . 0.0 109.315 179.961 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.523 HD21 ' CG ' ' A' ' 11' ' ' TYR . 7.4 tp -95.36 92.65 6.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' THR . . . . . 0.41 HG23 ' HB3' ' A' ' 53' ' ' TYR . 0.9 OUTLIER -91.81 162.79 14.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.14 . . . . 0.0 110.395 179.971 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.1 OUTLIER -59.24 -63.19 1.39 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.288 -179.968 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -40.38 -56.16 2.07 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . 0.418 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 62.0 tt0 -60.97 -34.07 74.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.281 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.58 HG12 ' CD1' ' A' ' 31' ' ' PHE . 0.9 OUTLIER -71.33 -71.22 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.524 1.14 . . . . 0.0 109.315 -179.991 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' THR . . . . . 0.503 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 4.4 m -38.11 -39.13 0.38 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 110.356 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -64.45 -65.31 0.69 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 109.955 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . 0.536 ' CE2' ' O ' ' A' ' 14' ' ' MET . 0.7 OUTLIER -60.74 -33.22 72.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.452 1.095 . . . . 0.0 110.978 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . 0.58 ' CD1' HG12 ' A' ' 27' ' ' VAL . 24.1 m-85 -81.23 -19.51 43.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 111.0 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.477 ' N ' ' O ' ' A' ' 28' ' ' THR . 0.0 OUTLIER -40.02 -31.42 0.12 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.556 1.16 . . . . 0.0 109.307 -179.946 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . 0.43 ' HG3' ' N ' ' A' ' 34' ' ' HIS . 2.0 ptmt -88.77 -45.23 9.94 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.411 1.069 . . . . 0.0 109.294 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.431 ' N ' ' O ' ' A' ' 31' ' ' PHE . 30.5 m170 -61.42 -122.46 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.606 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . 0.486 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -117.94 45.47 1.26 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.522 1.139 . . . . 0.0 111.004 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' ILE . . . . . 0.513 ' O ' ' CB ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -35.53 -33.95 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.462 0.742 . . . . 0.0 109.273 -179.942 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.486 ' N ' ' O ' ' A' ' 35' ' ' GLY . 9.3 mt-10 -65.67 -71.16 0.2 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 0.0 110.27 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.72 -34.21 64.92 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.328 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.459 HG13 ' CE2' ' A' ' 31' ' ' PHE . 28.5 t -72.18 -37.74 60.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.087 . . . . 0.0 109.315 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . 0.513 ' CB ' ' O ' ' A' ' 36' ' ' ILE . . . -57.44 -42.59 82.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.265 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -70.22 -48.8 55.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 110.36 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 23.8 mm-40 -62.57 -37.74 87.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.297 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 16.0 t -67.79 -47.39 79.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 2.1 ttm -56.54 -38.47 71.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 110.994 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.2 mtmm -80.16 -23.74 40.88 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.324 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -78.07 -48.84 15.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.307 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 5.2 t0 -86.35 48.04 1.56 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.516 1.135 . . . . 0.0 109.261 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -98.76 81.44 2.66 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.533 1.146 . . . . 0.0 109.302 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 2.2 t30 -171.26 -41.11 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 109.281 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . 0.441 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . -158.0 -87.46 0.06 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.453 1.096 . . . . 0.0 110.993 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . 0.441 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 0.1 OUTLIER 161.08 75.96 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.505 0.767 . . . . 0.0 109.261 -179.939 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -124.53 -146.13 6.81 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.443 1.089 . . . . 0.0 111.013 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' TYR . . . . . 0.571 ' CD1' ' HB3' ' A' ' 21' ' ' LYS . 0.1 OUTLIER -132.97 168.12 19.03 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.506 0.768 . . . . 0.0 110.991 -179.996 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . 0.564 HG23 ' CE1' ' A' ' 59' ' ' PHE . 0.7 OUTLIER -97.96 103.31 14.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.472 1.108 . . . . 0.0 109.378 179.955 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.493 ' O ' ' N ' ' A' ' 58' ' ' GLU . 2.3 p -94.64 134.24 37.43 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.525 1.141 . . . . 0.0 110.404 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.417 ' C ' ' O ' ' A' ' 55' ' ' THR . 0.3 OUTLIER -38.74 -46.98 1.32 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.105 . . . . 0.0 109.361 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.482 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 13.5 pt-20 -54.95 -46.58 75.03 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.47 1.106 . . . . 0.0 110.318 179.928 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.493 ' N ' ' O ' ' A' ' 55' ' ' THR . 23.7 tt0 -75.82 -40.09 55.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.415 1.072 . . . . 0.0 110.281 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.564 ' CE1' HG23 ' A' ' 54' ' ' ILE . 0.2 OUTLIER -52.05 -43.66 63.9 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.598 1.186 . . . . 0.0 110.993 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.434 ' O ' ' N ' ' A' ' 63' ' ' SER . 1.6 mt -80.22 -58.18 3.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.583 1.177 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 3.4 tp10 -46.83 -37.22 8.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 110.286 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 62' ' ' PHE . . . . . 0.454 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 64.6 t80 -66.97 -31.6 72.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 0.0 110.958 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 63' ' ' SER . . . . . 0.434 ' N ' ' O ' ' A' ' 60' ' ' LEU . 9.8 m -80.33 -35.49 35.51 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.474 1.108 . . . . 0.0 110.031 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 1.2 tt . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.322 179.983 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.492 ' O ' ' CB ' ' A' ' 8' ' ' LYS . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.236 -0.653 . . . . 0.0 109.236 . . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . 0.487 ' O ' ' CG2' ' A' ' 9' ' ' VAL . 0.1 OUTLIER -62.93 -28.94 45.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 109.279 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -69.7 -70.48 1.16 Allowed Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.494 1.122 . . . . 0.0 111.02 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -54.02 -39.43 66.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 0.76 . . . . 0.0 109.312 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.492 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.0 OUTLIER -60.08 -48.38 81.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 0.0 109.257 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . 0.487 ' CG2' ' O ' ' A' ' 5' ' ' ILE . 2.8 t -52.56 -54.62 14.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.155 . . . . 0.0 109.291 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.43 ' O ' ' N ' ' A' ' 13' ' ' LEU . 1.7 mp -56.53 -64.97 0.69 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 109.341 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . 0.646 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.0 OUTLIER -43.84 -50.6 7.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.996 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.508 ' C ' ' CD ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -59.31 -34.09 71.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 109.273 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.43 ' N ' ' O ' ' A' ' 10' ' ' LEU . 0.1 OUTLIER -71.89 -69.73 0.37 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.511 1.132 . . . . 0.0 109.31 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' MET . . . . . 0.461 ' O ' ' N ' ' A' ' 16' ' ' VAL . 21.4 ptp -48.98 -43.64 40.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 111.037 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . 0.437 ' OD1' ' N ' ' A' ' 19' ' ' ASP . 32.2 t0 -41.6 96.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.356 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.48 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 36.9 t -110.77 -68.99 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.515 1.135 . . . . 0.0 109.361 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . 0.43 ' O ' ' CG ' ' A' ' 19' ' ' ASP . 0.0 OUTLIER -47.43 -61.22 2.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 179.975 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.411 ' N ' ' OD1' ' A' ' 17' ' ' ASP . . . -57.27 -34.55 67.77 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.476 1.11 . . . . 0.0 111.031 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' ASP . . . . . 0.437 ' N ' ' OD1' ' A' ' 15' ' ' ASP . 0.0 OUTLIER 48.51 24.21 0.72 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 0.766 . . . . 0.0 109.261 179.962 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -176.16 -66.49 0.06 OUTLIER Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.544 1.153 . . . . 0.0 110.958 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . 0.573 ' HG3' ' CD2' ' A' ' 53' ' ' TYR . 0.0 OUTLIER -96.96 151.42 19.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 0.775 . . . . 0.0 109.299 179.974 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.541 ' CD2' ' CD1' ' A' ' 11' ' ' TYR . 6.5 tp -95.46 92.62 6.76 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 0.0 109.335 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 1.3 p -91.9 162.23 14.5 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.139 . . . . 0.0 110.388 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.419 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -55.33 -66.84 0.34 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.267 179.955 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 10.0 tt0 -39.95 -49.27 2.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.251 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . 0.48 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 5.6 tt0 -62.05 -42.13 98.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.096 . . . . 0.0 110.324 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.573 HG13 ' CD2' ' A' ' 31' ' ' PHE . 1.0 OUTLIER -65.71 -70.83 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.261 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' THR . . . . . 0.511 ' O ' ' CB ' ' A' ' 32' ' ' LYS . 43.9 m -44.12 -32.17 1.14 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.487 1.117 . . . . 0.0 110.417 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 13.9 t -65.81 -56.19 13.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 0.0 109.981 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . 0.456 ' CZ ' ' HA ' ' A' ' 14' ' ' MET . 6.4 t80 -75.84 -33.86 60.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 110.961 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . 0.574 ' CE1' HG11 ' A' ' 39' ' ' VAL . 28.3 m-85 -80.04 -19.71 47.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.945 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 28' ' ' THR . 1.4 mttp -40.79 -29.55 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.586 1.179 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . 0.446 ' N ' ' C ' ' A' ' 31' ' ' PHE . 0.5 OUTLIER -92.64 -41.5 10.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 109.347 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.464 ' N ' ' O ' ' A' ' 31' ' ' PHE . 8.2 m170 -66.15 -126.78 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.534 1.146 . . . . 0.0 109.66 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . 0.476 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -108.42 43.16 1.76 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.434 1.084 . . . . 0.0 111.042 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' ILE . . . . . 0.506 ' O ' ' CB ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -35.67 -33.96 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.512 0.771 . . . . 0.0 109.344 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.476 ' N ' ' O ' ' A' ' 35' ' ' GLY . 4.7 mt-10 -65.46 -70.78 0.22 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.59 1.181 . . . . 0.0 110.289 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 12.7 tptt -56.86 -34.21 67.59 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.537 1.148 . . . . 0.0 109.324 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.574 HG11 ' CE1' ' A' ' 31' ' ' PHE . 66.2 t -69.86 -44.24 79.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . 0.506 ' CB ' ' O ' ' A' ' 36' ' ' ILE . . . -54.08 -39.22 66.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 12.4 tt0 -71.02 -47.58 57.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 110.308 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 4.4 mm100 -63.42 -48.92 75.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 0.0 110.289 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . 0.472 ' CG1' HG13 ' A' ' 39' ' ' VAL . 8.5 m -62.55 -35.49 70.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.378 1.049 . . . . 0.0 109.303 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 6.4 mtt -61.68 -43.67 98.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 0.0 111.006 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 13.0 mttm -78.71 -20.2 50.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.251 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -77.98 -51.83 9.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.086 . . . . 0.0 109.343 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 5.0 t0 -84.41 51.63 2.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.266 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -89.14 47.31 1.48 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.39 1.057 . . . . 0.0 109.302 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 7.0 t-20 -119.03 -40.43 2.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.362 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . 0.402 ' C ' ' OD1' ' A' ' 51' ' ' ASP . . . 172.76 -58.39 0.15 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.498 1.124 . . . . 0.0 110.996 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . 0.402 ' OD1' ' C ' ' A' ' 50' ' ' GLY . 3.5 p-10 165.85 67.34 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 0.754 . . . . 0.0 109.295 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -111.77 -144.1 9.42 Favored Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.476 1.11 . . . . 0.0 110.976 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' TYR . . . . . 0.573 ' CD2' ' HG3' ' A' ' 21' ' ' LYS . 0.3 OUTLIER -145.31 166.81 24.47 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.465 0.744 . . . . 0.0 110.97 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . 0.582 HG21 ' CE1' ' A' ' 59' ' ' PHE . 0.8 OUTLIER -98.87 101.94 12.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.562 1.164 . . . . 0.0 109.273 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.477 ' O ' ' N ' ' A' ' 58' ' ' GLU . 22.2 p -96.11 144.09 26.66 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.494 1.121 . . . . 0.0 110.426 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -41.0 -40.9 1.53 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 -179.902 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.443 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 13.4 pt-20 -63.87 -45.1 90.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.114 . . . . 0.0 110.249 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.477 ' N ' ' O ' ' A' ' 55' ' ' THR . 11.8 tt0 -75.29 -32.02 60.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.152 . . . . 0.0 110.274 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.582 ' CE1' HG21 ' A' ' 54' ' ' ILE . 0.2 OUTLIER -64.78 -38.3 90.53 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.533 1.146 . . . . 0.0 110.979 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 4.8 mt -80.42 -38.57 29.92 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -59.61 -36.11 75.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 110.323 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -80.32 -41.33 25.03 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 111.034 179.937 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 78.6 p -62.91 -25.22 68.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 110.014 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.456 1.098 . . . . 0.0 109.337 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.9 ttpt . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . 0.49 ' O ' ' CG2' ' A' ' 9' ' ' VAL . 0.2 OUTLIER -64.1 -36.18 76.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 109.287 -179.967 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -61.15 -61.42 6.95 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.438 1.086 . . . . 0.0 111.011 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.408 ' O ' ' HB3' ' A' ' 11' ' ' TYR . 1.1 mp -55.42 -36.44 66.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 0.76 . . . . 0.0 109.249 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 14.3 ttmt -65.54 -38.43 89.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . 0.49 ' CG2' ' O ' ' A' ' 5' ' ' ILE . 74.5 t -60.07 -58.93 5.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.581 1.176 . . . . 0.0 109.216 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -51.84 -57.39 9.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . 0.631 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.0 OUTLIER -55.11 -49.28 72.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 110.998 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.93 -34.42 67.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.465 1.103 . . . . 0.0 109.353 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -80.81 -25.59 37.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.541 1.151 . . . . 0.0 109.342 179.928 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' MET . . . . . 0.546 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 0.3 OUTLIER -72.03 -45.83 59.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.46 1.1 . . . . 0.0 110.972 179.956 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 6.3 t70 -48.21 94.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.437 1.085 . . . . 0.0 109.25 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.463 ' N ' ' O ' ' A' ' 14' ' ' MET . 3.7 t -111.95 -26.67 3.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.434 1.084 . . . . 0.0 109.257 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . 0.435 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 14.1 t0 -41.09 -81.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.279 -179.915 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 149.58 68.55 0.01 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.518 1.136 . . . . 0.0 110.985 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -161.78 -44.24 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 0.764 . . . . 0.0 109.339 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 110.64 -7.56 29.95 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.496 1.123 . . . . 0.0 110.973 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . 0.558 ' HG3' ' CD2' ' A' ' 53' ' ' TYR . 0.0 OUTLIER -97.51 148.8 22.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 0.77 . . . . 0.0 109.346 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.608 ' CD2' ' CD1' ' A' ' 11' ' ' TYR . 6.0 tp -95.85 91.37 6.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -93.03 162.08 14.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 110.389 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.456 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.0 OUTLIER -56.89 -66.22 0.48 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.234 -179.95 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 11.3 tt0 -39.95 -51.45 2.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . 0.435 ' OE2' ' N ' ' A' ' 17' ' ' ASP . 68.4 tt0 -64.52 -37.31 87.11 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.512 1.132 . . . . 0.0 110.271 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.58 HG12 ' CD1' ' A' ' 31' ' ' PHE . 0.9 OUTLIER -70.32 -70.7 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.099 . . . . 0.0 109.319 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' THR . . . . . 0.504 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 1.2 m -41.86 -38.55 1.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.594 1.184 . . . . 0.0 110.381 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 21.4 t -61.87 -57.39 11.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.037 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . 0.492 ' CD1' ' HG3' ' A' ' 14' ' ' MET . 2.9 t80 -71.34 -33.52 69.68 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 110.941 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . 0.58 ' CD1' HG12 ' A' ' 27' ' ' VAL . 17.4 m-85 -77.73 -18.64 56.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 110.953 -179.949 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.457 ' N ' ' O ' ' A' ' 28' ' ' THR . 3.6 ttmt -48.94 -33.32 10.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 17.9 mttt -70.42 -33.89 71.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.448 1.092 . . . . 0.0 109.319 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.463 ' N ' ' O ' ' A' ' 31' ' ' PHE . 15.6 m170 -89.36 -137.32 0.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.448 1.093 . . . . 0.0 109.583 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . 0.541 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -112.66 48.6 0.92 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.481 1.113 . . . . 0.0 110.97 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' ILE . . . . . 0.541 ' C ' ' O ' ' A' ' 35' ' ' GLY . 2.0 tp -29.18 -45.4 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.565 0.803 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.494 ' C ' ' O ' ' A' ' 36' ' ' ILE . 42.3 mt-10 -30.88 -70.38 0.06 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.501 1.125 . . . . 0.0 110.292 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.439 ' O ' ' N ' ' A' ' 41' ' ' GLU . 0.0 OUTLIER -52.06 -67.14 0.28 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.517 1.135 . . . . 0.0 109.284 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.455 ' O ' ' N ' ' A' ' 43' ' ' VAL . 25.1 t -41.12 -33.9 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.555 0 O-C-N 124.522 1.139 . . . . 0.0 109.342 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . 0.536 ' N ' ' O ' ' A' ' 36' ' ' ILE . . . -61.24 -52.11 66.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.452 1.095 . . . . 0.0 109.318 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . 0.439 ' N ' ' O ' ' A' ' 38' ' ' LYS . 6.3 tt0 -58.11 -45.93 86.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 0.0 110.303 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -69.15 -36.75 77.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 110.314 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . 0.455 ' N ' ' O ' ' A' ' 39' ' ' VAL . 7.2 t -70.74 -39.12 75.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 109.29 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 5.9 ttp -63.48 -42.51 98.58 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.53 1.144 . . . . 0.0 111.045 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 13.4 mmtt -79.88 -22.46 42.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.273 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -80.28 -50.15 10.6 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.489 1.118 . . . . 0.0 109.274 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 9.7 t0 -86.59 50.57 2.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.275 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -92.58 38.04 1.01 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -107.0 -23.73 12.23 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . 0.488 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . 159.39 -57.58 0.33 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.532 1.145 . . . . 0.0 111.02 179.93 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . 0.488 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 6.3 m-20 157.23 69.81 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.548 0.793 . . . . 0.0 109.386 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -114.72 -145.01 8.67 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.447 1.092 . . . . 0.0 110.999 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' TYR . . . . . 0.558 ' CD2' ' HG3' ' A' ' 21' ' ' LYS . 0.4 OUTLIER -141.97 167.4 22.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.434 0.726 . . . . 0.0 111.019 -179.976 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . 0.592 HG22 ' CD1' ' A' ' 59' ' ' PHE . 0.8 OUTLIER -98.17 102.07 12.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 109.32 179.98 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.474 ' CG2' ' CD1' ' A' ' 53' ' ' TYR . 65.6 p -95.66 143.22 27.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.567 1.167 . . . . 0.0 110.406 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.435 ' C ' ' O ' ' A' ' 55' ' ' THR . 1.9 pp -37.56 -40.33 0.38 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 109.348 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.429 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 12.2 pt-20 -67.28 -51.35 53.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 110.273 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.457 ' N ' ' O ' ' A' ' 55' ' ' THR . 0.6 OUTLIER -66.8 -37.93 85.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.464 1.103 . . . . 0.0 110.269 -179.973 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.592 ' CD1' HG22 ' A' ' 54' ' ' ILE . 0.4 OUTLIER -60.5 -44.45 95.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.492 1.12 . . . . 0.0 110.959 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.421 ' O ' ' N ' ' A' ' 63' ' ' SER . 0.3 OUTLIER -68.56 -67.18 0.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.945 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -40.75 -37.33 0.74 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 110.258 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -53.85 -42.69 68.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.96 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 63' ' ' SER . . . . . 0.421 ' N ' ' O ' ' A' ' 60' ' ' LEU . 70.9 p -78.68 -28.76 45.32 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 0.0 110.009 -179.925 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 4.9 tt . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 109.313 -179.999 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.425 ' O ' ' C ' ' A' ' 5' ' ' ILE . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.247 0 N-CA-C 109.265 -0.642 . . . . 0.0 109.265 . . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . 0.425 ' C ' ' O ' ' A' ' 4' ' ' LYS . 18.5 mt -38.89 -61.16 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . 0.44 ' O ' ' N ' ' A' ' 9' ' ' VAL . . . -38.18 -69.49 0.35 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.58 1.175 . . . . 0.0 110.939 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.2 mp -44.0 -39.8 4.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 0.775 . . . . 0.0 109.271 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.75 -42.03 78.11 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 -179.938 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . 0.44 ' N ' ' O ' ' A' ' 6' ' ' GLY . 98.2 t -52.43 -62.17 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 O-C-N 124.466 1.104 . . . . 0.0 109.339 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.435 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.6 OUTLIER -52.97 -58.96 5.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.277 179.974 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . 0.653 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.1 OUTLIER -48.99 -57.52 6.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 110.976 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.67 -31.71 38.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.594 1.184 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 6.9 tt -80.31 -29.22 38.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.452 1.095 . . . . 0.0 109.262 -179.935 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' MET . . . . . 0.54 ' HE2' ' CZ ' ' A' ' 31' ' ' PHE . 6.7 mtt -70.22 -48.22 58.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 110.988 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . 0.427 ' C ' ' O ' ' A' ' 14' ' ' MET . 3.3 t0 -38.23 99.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 109.302 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.441 ' N ' ' O ' ' A' ' 14' ' ' MET . 2.5 p -129.06 87.16 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -168.11 -68.57 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.463 1.102 . . . . 0.0 109.411 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 142.35 46.88 0.05 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.472 1.107 . . . . 0.0 111.061 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' ASP . . . . . 0.413 ' CB ' ' HD3' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -137.33 -47.04 0.57 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 0.771 . . . . 0.0 109.296 -179.951 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 102.99 0.24 48.26 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.479 1.112 . . . . 0.0 111.057 -179.902 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . 0.43 ' HG3' ' CD2' ' A' ' 53' ' ' TYR . 4.0 pttt -98.47 152.32 19.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 0.792 . . . . 0.0 109.344 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.49 ' CD2' ' CD1' ' A' ' 11' ' ' TYR . 6.5 tp -96.4 90.65 5.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 1.8 p -93.03 159.69 15.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 110.327 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -59.54 -44.86 93.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.561 1.163 . . . . 0.0 109.339 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -52.58 -61.54 2.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.259 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 22.2 mt-10 -59.9 -30.42 69.01 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.513 1.133 . . . . 0.0 110.274 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.564 HG13 ' CD2' ' A' ' 31' ' ' PHE . 0.9 OUTLIER -69.28 -71.71 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.525 1.141 . . . . 0.0 109.288 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' THR . . . . . 0.518 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 54.4 m -43.63 -32.84 1.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 110.41 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.92 -55.52 14.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 110.025 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 8.3 t80 -74.54 -34.07 62.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.927 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . 0.584 ' CD1' HG11 ' A' ' 39' ' ' VAL . 28.9 m-85 -79.79 -19.3 48.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.11 . . . . 0.0 110.994 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.458 ' HA ' ' CG2' ' A' ' 36' ' ' ILE . 0.1 OUTLIER -42.45 -28.09 0.19 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.154 . . . . 0.0 109.304 179.946 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . 0.44 ' N ' ' C ' ' A' ' 31' ' ' PHE . 1.7 tmtp? -91.07 -40.52 11.57 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.464 ' N ' ' O ' ' A' ' 31' ' ' PHE . 49.6 m80 -70.33 -126.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 0.0 109.659 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . 0.47 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -109.79 43.53 1.7 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.538 1.149 . . . . 0.0 111.001 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' ILE . . . . . 0.525 ' O ' ' CB ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -36.36 -33.77 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.458 0.74 . . . . 0.0 109.324 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.47 ' N ' ' O ' ' A' ' 35' ' ' GLY . 1.5 tt0 -65.43 -70.03 0.26 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 110.239 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.44 -34.48 69.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.337 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.584 HG11 ' CD1' ' A' ' 31' ' ' PHE . 73.0 t -71.45 -35.08 55.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.472 1.108 . . . . 0.0 109.308 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . 0.525 ' CB ' ' O ' ' A' ' 36' ' ' ILE . . . -61.84 -43.72 98.27 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.562 1.164 . . . . 0.0 109.336 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 38.3 tt0 -67.85 -47.22 69.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 110.342 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -66.36 -36.8 83.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.407 1.067 . . . . 0.0 110.339 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . 0.421 ' CG2' ' O ' ' A' ' 39' ' ' VAL . 19.6 t -69.74 -44.38 79.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.56 1.162 . . . . 0.0 109.233 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -59.37 -40.77 87.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.559 1.162 . . . . 0.0 111.039 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 13.5 mttt -80.55 -22.61 40.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.52 1.137 . . . . 0.0 109.326 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -75.55 -51.9 11.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.597 1.186 . . . . 0.0 109.306 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . 0.464 ' OD2' ' N ' ' A' ' 51' ' ' ASP . 20.0 t0 -51.76 -30.23 21.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.265 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 63.46 -79.21 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.423 1.077 . . . . 0.0 109.25 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . 0.442 ' N ' ' O ' ' A' ' 47' ' ' ASP . 1.5 t-20 -58.42 -29.41 66.08 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.566 1.166 . . . . 0.0 109.319 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 74.01 52.25 8.15 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.588 1.18 . . . . 0.0 110.985 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . 0.464 ' N ' ' OD2' ' A' ' 47' ' ' ASP . 4.4 t0 173.57 49.88 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.589 0.817 . . . . 0.0 109.282 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -159.38 145.34 11.28 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.545 1.153 . . . . 0.0 110.965 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' TYR . . . . . 0.47 ' CD1' ' CG2' ' A' ' 55' ' ' THR . 0.6 OUTLIER -97.85 166.68 11.35 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.525 0.779 . . . . 0.0 110.986 -179.941 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . 0.585 HG22 ' CD1' ' A' ' 59' ' ' PHE . 0.8 OUTLIER -101.57 107.77 22.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.518 1.136 . . . . 0.0 109.342 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.47 ' CG2' ' CD1' ' A' ' 53' ' ' TYR . 47.7 p -98.28 140.55 32.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 110.362 -179.913 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.406 ' C ' ' O ' ' A' ' 55' ' ' THR . 1.0 OUTLIER -39.55 -41.82 1.06 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.275 180.0 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.41 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 14.3 pt-20 -59.92 -49.65 76.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 110.346 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.443 ' N ' ' O ' ' A' ' 55' ' ' THR . 1.1 mm-40 -74.99 -45.24 43.36 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.394 1.059 . . . . 0.0 110.327 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.585 ' CD1' HG22 ' A' ' 54' ' ' ILE . 0.9 OUTLIER -50.35 -36.81 33.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 111.008 179.878 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.452 ' O ' ' N ' ' A' ' 63' ' ' SER . 7.6 tt -80.37 -63.3 1.44 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.562 1.164 . . . . 0.0 109.384 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -42.88 -36.56 1.54 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 110.281 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -76.63 -36.65 57.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.99 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 63' ' ' SER . . . . . 0.452 ' N ' ' O ' ' A' ' 60' ' ' LEU . 2.2 t -57.17 -49.32 76.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.586 1.179 . . . . 0.0 110.031 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.297 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.7 pttt . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . 0.471 ' CD1' HG23 ' A' ' 9' ' ' VAL . 0.4 OUTLIER -69.64 -27.67 34.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.435 1.085 . . . . 0.0 109.301 179.958 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -61.0 -65.6 3.2 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.509 1.131 . . . . 0.0 111.018 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.482 ' HB3' ' CE2' ' A' ' 59' ' ' PHE . 2.0 tp -60.48 -49.18 78.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 0.746 . . . . 0.0 109.355 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.416 ' O ' ' CB ' ' A' ' 12' ' ' LYS . 0.1 OUTLIER -50.29 -35.09 25.79 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.46 1.1 . . . . 0.0 109.303 179.979 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . 0.471 HG23 ' CD1' ' A' ' 5' ' ' ILE . 1.3 t -68.01 -63.98 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.397 1.061 . . . . 0.0 109.309 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.471 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.4 OUTLIER -49.03 -55.25 12.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.295 -179.953 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . 0.577 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.1 OUTLIER -54.72 -53.8 50.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.171 . . . . 0.0 110.98 -179.978 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.416 ' CB ' ' O ' ' A' ' 8' ' ' LYS . 0.0 OUTLIER -56.09 -34.97 66.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.298 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -80.48 -22.41 41.04 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.286 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' MET . . . . . 0.471 ' N ' ' O ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -78.46 -59.92 2.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 110.979 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . 0.507 ' OD2' ' CA ' ' A' ' 20' ' ' GLY . 34.4 t0 -48.4 95.09 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.463 1.102 . . . . 0.0 109.333 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.567 HG21 ' CZ ' ' A' ' 30' ' ' PHE . 90.1 t -114.74 -23.86 4.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.448 1.092 . . . . 0.0 109.265 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . 0.442 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 10.8 t70 -36.87 -47.82 0.71 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 0.0 109.274 -179.95 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 110.41 43.88 1.03 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.524 1.14 . . . . 0.0 110.972 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 57.3 m-20 -121.54 -51.46 2.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 0.79 . . . . 0.0 109.314 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . 0.507 ' CA ' ' OD2' ' A' ' 15' ' ' ASP . . . 121.85 -27.76 6.11 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.555 1.159 . . . . 0.0 111.012 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . 0.473 ' HB3' ' CG2' ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.25 152.69 18.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 0.743 . . . . 0.0 109.365 179.984 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.485 ' CB ' HG21 ' A' ' 54' ' ' ILE . 8.5 tp -95.68 91.81 6.28 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.525 1.141 . . . . 0.0 109.329 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' THR . . . . . 0.415 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.9 OUTLIER -92.05 162.44 14.36 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.435 1.084 . . . . 0.0 110.461 179.955 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.1 ttpt -61.22 -60.83 3.14 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -40.1 -55.77 2.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 0.0 110.332 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . 0.442 ' OE2' ' N ' ' A' ' 17' ' ' ASP . 86.2 tt0 -63.49 -33.9 76.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.157 . . . . 0.0 110.328 179.949 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.573 HG11 ' CD2' ' A' ' 31' ' ' PHE . 0.9 OUTLIER -68.59 -70.14 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.252 -179.951 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' THR . . . . . 0.517 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 1.4 m -45.33 -31.75 1.74 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.096 . . . . 0.0 110.419 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 29.0 t -65.9 -52.52 49.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.06 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . 0.567 ' CZ ' HG21 ' A' ' 16' ' ' VAL . 0.2 OUTLIER -79.81 -32.37 40.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 111.032 179.947 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . 0.573 ' CD2' HG11 ' A' ' 27' ' ' VAL . 23.0 m-85 -80.33 -19.25 46.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.469 1.106 . . . . 0.0 111.015 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.491 ' CB ' ' O ' ' A' ' 28' ' ' THR . 0.0 OUTLIER -44.4 -27.72 0.47 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 109.348 179.94 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . 0.416 ' N ' ' C ' ' A' ' 31' ' ' PHE . 33.6 tttt -83.58 -42.1 17.14 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 1.155 . . . . 0.0 109.246 -179.92 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.474 ' N ' ' O ' ' A' ' 31' ' ' PHE . 43.5 m80 -73.42 -129.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.619 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . 0.491 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -108.6 44.25 1.53 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.517 1.136 . . . . 0.0 110.956 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' ILE . . . . . 0.498 ' O ' ' CB ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -33.71 -37.46 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.496 0.762 . . . . 0.0 109.278 -180.0 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.476 ' N ' ' O ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -48.18 -71.69 0.06 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 110.33 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.57 -56.48 20.82 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.545 1.153 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.571 HG12 ' CE1' ' A' ' 31' ' ' PHE . 39.3 t -43.01 -45.72 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.1 . . . . 0.0 109.238 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 36' ' ' ILE . . . -58.62 -47.17 85.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.275 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 5.9 tt0 -66.02 -46.44 77.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 110.303 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -63.89 -44.04 94.19 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 110.272 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 4.5 t -65.38 -39.31 84.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.127 . . . . 0.0 109.372 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -60.09 -42.27 94.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.557 1.161 . . . . 0.0 110.997 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -80.58 -19.98 44.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 109.224 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.41 ' O ' ' C ' ' A' ' 47' ' ' ASP . . . -75.21 -46.89 31.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.108 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . 0.419 ' O ' ' N ' ' A' ' 49' ' ' ASN . 0.5 OUTLIER -39.62 -68.33 0.18 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.557 1.161 . . . . 0.0 109.289 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.444 ' O ' ' C ' ' A' ' 49' ' ' ASN . . . 70.43 -59.56 0.52 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.511 1.132 . . . . 0.0 109.326 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . 0.444 ' C ' ' O ' ' A' ' 48' ' ' ALA . 37.1 t-20 -37.46 -54.37 1.12 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.536 1.148 . . . . 0.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 159.69 -42.05 0.46 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.572 1.17 . . . . 0.0 110.969 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 173.32 66.88 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 0.766 . . . . 0.0 109.286 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -116.89 -145.21 8.1 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.577 1.173 . . . . 0.0 111.003 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' TYR . . . . . 0.445 ' CD1' ' HB3' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -139.9 166.79 23.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.554 0.796 . . . . 0.0 110.97 -179.935 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . 0.593 HG23 ' CE1' ' A' ' 59' ' ' PHE . 0.7 OUTLIER -98.3 102.15 13.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.461 1.101 . . . . 0.0 109.312 179.947 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.473 ' CG2' ' HB3' ' A' ' 21' ' ' LYS . 18.8 p -94.87 147.37 23.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.455 1.097 . . . . 0.0 110.408 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -43.12 -38.55 2.45 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 1.152 . . . . 0.0 109.294 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.47 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 13.3 pt-20 -67.27 -43.4 81.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 110.315 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.496 ' O ' ' CB ' ' A' ' 62' ' ' PHE . 8.6 tt0 -75.54 -29.38 59.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 110.316 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.593 ' CE1' HG23 ' A' ' 54' ' ' ILE . 0.1 OUTLIER -76.97 -28.7 55.22 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.479 1.112 . . . . 0.0 110.996 179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -79.86 -45.16 19.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.324 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -73.11 -29.27 62.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.433 1.083 . . . . 0.0 110.273 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 62' ' ' PHE . . . . . 0.496 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 1.4 t80 -61.38 -41.57 97.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 111.003 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -78.55 -35.0 46.69 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.442 1.088 . . . . 0.0 109.939 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 2.6 tp . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.546 1.154 . . . . 0.0 109.345 179.947 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.0 tptt . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . 0.498 ' O ' ' CG2' ' A' ' 9' ' ' VAL . 0.4 OUTLIER -60.84 -25.85 36.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 109.306 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -67.55 -68.71 1.57 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.404 1.065 . . . . 0.0 110.956 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 tp -50.32 -36.58 32.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 0.757 . . . . 0.0 109.259 -179.953 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 9.6 ttpt -69.16 -43.43 74.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.295 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . 0.498 ' CG2' ' O ' ' A' ' 5' ' ' ILE . 2.6 t -52.65 -62.67 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 109.236 -179.905 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.46 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.3 OUTLIER -52.63 -49.71 64.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 109.295 -179.965 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . 0.61 ' CD1' ' CD2' ' A' ' 22' ' ' LEU . 0.0 OUTLIER -55.0 -60.08 3.86 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.561 1.163 . . . . 0.0 111.028 179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.483 ' C ' ' CD ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -53.33 -33.43 53.4 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.134 . . . . 0.0 109.273 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -78.72 -24.92 44.62 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.447 1.092 . . . . 0.0 109.314 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' MET . . . . . 0.46 ' N ' ' O ' ' A' ' 10' ' ' LEU . 2.0 ttp -77.1 -56.73 4.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 111.022 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 12.5 t0 -42.88 96.62 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.457 1.098 . . . . 0.0 109.293 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.458 ' N ' ' O ' ' A' ' 14' ' ' MET . 9.3 p -114.29 -30.41 2.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . 0.44 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 7.3 t70 -40.75 -30.02 0.11 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.499 1.124 . . . . 0.0 109.337 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.433 ' N ' ' C ' ' A' ' 16' ' ' VAL . . . 86.85 67.02 1.35 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.483 1.114 . . . . 0.0 111.02 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 81.8 m-20 -139.51 -46.71 0.46 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 0.748 . . . . 0.0 109.362 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 115.39 -28.14 8.05 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.472 1.107 . . . . 0.0 111.035 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . 0.579 ' HB3' ' CD1' ' A' ' 53' ' ' TYR . 0.0 OUTLIER -97.05 153.08 18.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 0.77 . . . . 0.0 109.325 179.954 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.61 ' CD2' ' CD1' ' A' ' 11' ' ' TYR . 6.7 tp -95.35 92.19 6.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.166 . . . . 0.0 109.318 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' THR . . . . . 0.404 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.9 OUTLIER -91.82 162.07 14.59 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.565 1.166 . . . . 0.0 110.406 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.479 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.1 OUTLIER -62.57 -63.15 1.31 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 179.958 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -39.19 -53.94 1.83 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 110.345 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . 0.44 ' OE2' ' N ' ' A' ' 17' ' ' ASP . 77.0 tt0 -64.19 -35.32 80.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.095 . . . . 0.0 110.285 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.59 HG12 ' CD1' ' A' ' 31' ' ' PHE . 0.9 OUTLIER -67.4 -69.76 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' THR . . . . . 0.521 ' O ' ' CG ' ' A' ' 32' ' ' LYS . 1.6 t -45.16 -34.73 2.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.407 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 40.7 t -62.53 -51.5 67.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.987 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -80.62 -32.37 36.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 111.041 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . 0.59 ' CD1' HG12 ' A' ' 27' ' ' VAL . 15.5 m-85 -77.29 -22.3 52.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 0.0 110.965 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.521 ' CG ' ' O ' ' A' ' 28' ' ' THR . 2.1 mttp -52.62 -35.06 53.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 19.4 tttm -68.99 -30.48 68.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.314 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 33.7 m-70 -93.8 -136.3 0.19 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.55 1.156 . . . . 0.0 109.559 -179.937 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . 0.525 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -110.44 47.37 1.05 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' ILE . . . . . 0.577 ' O ' ' N ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -30.63 -42.09 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.491 0.759 . . . . 0.0 109.328 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.506 ' O ' ' CB ' ' A' ' 40' ' ' ALA . 15.8 mt-10 -33.4 -70.13 0.08 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.574 1.171 . . . . 0.0 110.271 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.0 tptt -45.43 -55.64 5.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.424 1.077 . . . . 0.0 109.311 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.541 ' CG2' ' CE2' ' A' ' 31' ' ' PHE . 41.2 t -57.33 -29.51 33.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.128 . . . . 0.0 109.312 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . 0.577 ' N ' ' O ' ' A' ' 36' ' ' ILE . . . -58.88 -48.78 80.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.31 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -72.26 -48.94 38.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 110.344 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.44 -54.63 44.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 110.317 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . 0.507 ' CG1' ' O ' ' A' ' 39' ' ' VAL . 2.3 p -61.95 -36.49 74.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.26 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' MET . . . . . 0.498 ' CG ' ' O ' ' A' ' 40' ' ' ALA . 3.8 mtt -53.24 -49.52 66.66 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.479 1.112 . . . . 0.0 110.989 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 11.2 mmtm -80.48 -19.74 45.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -70.4 -56.63 6.2 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.108 . . . . 0.0 109.366 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 12.2 t0 -83.32 56.62 3.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -107.92 78.84 1.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.244 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 32.3 t30 -169.19 -41.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.276 179.938 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . 0.501 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . -154.4 -85.12 0.05 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.549 1.156 . . . . 0.0 111.069 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . 0.501 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 1.8 p30 155.61 67.7 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.477 0.751 . . . . 0.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -116.25 -148.47 9.09 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.464 1.103 . . . . 0.0 110.934 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' TYR . . . . . 0.579 ' CD1' ' HB3' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -129.57 167.84 17.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.48 0.753 . . . . 0.0 111.0 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . 0.677 ' CG2' ' CD2' ' A' ' 59' ' ' PHE . 0.8 OUTLIER -98.17 102.96 14.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.425 1.078 . . . . 0.0 109.344 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.485 ' O ' ' N ' ' A' ' 58' ' ' GLU . 20.0 p -94.74 138.26 32.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 110.418 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.424 ' C ' ' O ' ' A' ' 55' ' ' THR . 0.4 OUTLIER -38.28 -44.2 0.86 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.419 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 11.6 pt-20 -58.61 -47.92 82.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.427 1.079 . . . . 0.0 110.24 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.496 ' O ' ' CB ' ' A' ' 62' ' ' PHE . 1.2 tp10 -75.17 -39.16 60.5 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.468 1.105 . . . . 0.0 110.301 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.677 ' CD2' ' CG2' ' A' ' 54' ' ' ILE . 0.2 OUTLIER -52.08 -41.45 62.4 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.472 1.107 . . . . 0.0 111.065 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 3.1 tt -80.18 -58.67 3.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.28 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 7.6 mm-40 -49.18 -32.78 10.92 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.564 1.165 . . . . 0.0 110.347 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 62' ' ' PHE . . . . . 0.496 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 75.6 t80 -80.02 -35.42 37.3 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 111.068 179.93 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 8.4 t -70.79 -44.91 65.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.005 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 7.6 tt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.098 . . . . 0.0 109.302 -179.989 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 8' ' ' LYS . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.314 -0.625 . . . . 0.0 109.314 . . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . 0.506 ' O ' ' CG2' ' A' ' 9' ' ' VAL . 1.1 tt -77.04 -38.15 27.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.429 1.08 . . . . 0.0 109.31 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -63.17 -56.52 19.92 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.507 1.129 . . . . 0.0 111.06 179.943 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.423 ' CB ' ' HG3' ' A' ' 4' ' ' LYS . 4.8 tp -63.23 -45.93 89.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 0.739 . . . . 0.0 109.302 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.497 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.5 OUTLIER -58.89 -34.6 71.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.296 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . 0.506 ' CG2' ' O ' ' A' ' 5' ' ' ILE . 2.6 t -63.61 -59.52 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.275 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.426 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.2 OUTLIER -54.52 -57.13 12.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.965 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . 0.639 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.1 OUTLIER -50.8 -55.09 18.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.14 . . . . 0.0 111.003 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.1 tmtt? -53.78 -33.79 57.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.935 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -80.11 -27.27 39.19 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.526 1.141 . . . . 0.0 109.367 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' MET . . . . . 0.528 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 1.7 mmt -70.31 -47.28 61.87 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 110.968 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 10.1 t70 -44.81 95.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.348 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.471 ' N ' ' O ' ' A' ' 14' ' ' MET . 9.0 p -115.93 -34.96 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 109.341 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . 0.404 ' C ' ' O ' ' A' ' 16' ' ' VAL . 1.9 t0 -39.79 -60.18 1.04 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.281 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 123.13 79.13 0.45 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.475 1.109 . . . . 0.0 110.894 179.935 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' ASP . . . . . 0.48 ' CB ' ' HE3' ' A' ' 21' ' ' LYS . 0.5 OUTLIER -162.16 -45.85 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 0.78 . . . . 0.0 109.215 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 114.15 -18.3 18.72 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.45 1.094 . . . . 0.0 111.017 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . 0.582 ' HG3' ' CD2' ' A' ' 53' ' ' TYR . 0.0 OUTLIER -97.59 154.56 17.46 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.507 0.769 . . . . 0.0 109.284 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.49 HD23 ' CG ' ' A' ' 11' ' ' TYR . 7.3 tp -95.76 90.86 5.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 1.5 p -93.03 161.54 14.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 110.361 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.1 ttpm? -58.8 -65.77 0.61 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.549 1.155 . . . . 0.0 109.282 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -39.89 -53.98 2.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.129 . . . . 0.0 110.258 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . 0.454 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 65.7 tt0 -62.32 -36.4 82.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.113 . . . . 0.0 110.299 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.573 HG13 ' CD1' ' A' ' 31' ' ' PHE . 1.2 t -68.09 -70.6 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.14 . . . . 0.0 109.315 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' THR . . . . . 0.466 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 19.7 m -42.95 -33.54 0.81 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.487 1.117 . . . . 0.0 110.413 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 23.2 t -64.23 -57.92 8.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 109.958 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -73.95 -31.83 63.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.408 1.068 . . . . 0.0 111.003 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . 0.586 ' CE2' HG23 ' A' ' 39' ' ' VAL . 22.5 m-85 -80.14 -18.24 50.33 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 0.0 111.009 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 28' ' ' THR . 0.1 OUTLIER -39.14 -30.87 0.06 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 0.0 109.237 -179.988 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 31' ' ' PHE . 0.0 OUTLIER -92.09 -42.3 10.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.477 ' N ' ' O ' ' A' ' 31' ' ' PHE . 16.7 m-70 -65.81 -124.85 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.574 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . 0.501 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -109.82 43.84 1.63 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.525 1.14 . . . . 0.0 110.979 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' ILE . . . . . 0.541 ' O ' ' CB ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -35.93 -32.81 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.472 0.748 . . . . 0.0 109.317 179.913 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.501 ' N ' ' O ' ' A' ' 35' ' ' GLY . 32.7 mt-10 -75.6 -64.53 1.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 110.345 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -53.53 -41.91 66.87 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.586 HG23 ' CE2' ' A' ' 31' ' ' PHE . 1.4 p -68.96 -41.29 81.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 109.246 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . 0.541 ' CB ' ' O ' ' A' ' 36' ' ' ILE . . . -51.8 -37.6 52.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.561 1.163 . . . . 0.0 109.28 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 7.6 tt0 -76.75 -43.91 35.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 110.304 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 87.3 mt-30 -63.34 -45.74 89.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.574 1.171 . . . . 0.0 110.301 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . 0.471 HG23 ' O ' ' A' ' 40' ' ' ALA . 26.8 m -63.75 -42.26 95.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.354 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' MET . . . . . 0.413 ' SD ' ' O ' ' A' ' 40' ' ' ALA . 0.2 OUTLIER -54.91 -46.34 74.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.099 . . . . 0.0 111.042 179.937 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 38.3 mttt -78.66 -19.78 51.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 109.282 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -77.55 -52.29 9.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.269 -179.939 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . 0.447 ' OD2' ' N ' ' A' ' 51' ' ' ASP . 4.0 t0 -59.5 -36.35 75.88 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.503 1.127 . . . . 0.0 109.273 -179.952 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 67.59 -75.2 0.06 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.547 1.155 . . . . 0.0 109.262 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . 0.412 ' N ' ' O ' ' A' ' 47' ' ' ASP . 0.8 OUTLIER -64.62 -32.46 74.13 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.463 1.102 . . . . 0.0 109.33 -179.943 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 78.35 61.41 2.48 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.485 1.115 . . . . 0.0 110.995 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . 0.447 ' N ' ' OD2' ' A' ' 47' ' ' ASP . 25.3 t0 172.2 50.28 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 0.792 . . . . 0.0 109.261 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -162.12 144.22 9.51 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.479 1.112 . . . . 0.0 111.018 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' TYR . . . . . 0.582 ' CD2' ' HG3' ' A' ' 21' ' ' LYS . 0.5 OUTLIER -98.42 166.96 11.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.568 0.805 . . . . 0.0 110.931 -179.945 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . 0.582 HG23 ' CE1' ' A' ' 59' ' ' PHE . 0.8 OUTLIER -101.63 107.79 22.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 109.335 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.46 ' CG2' ' CD1' ' A' ' 53' ' ' TYR . 42.9 p -98.39 144.37 27.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 110.365 -179.952 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 3.6 pp -40.25 -40.23 1.09 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.255 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.446 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 12.0 pt-20 -65.42 -47.33 76.6 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.538 1.149 . . . . 0.0 110.212 -179.918 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.485 ' O ' ' CB ' ' A' ' 62' ' ' PHE . 3.7 tt0 -72.4 -34.16 67.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 110.23 -179.923 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.582 ' CE1' HG23 ' A' ' 54' ' ' ILE . 0.3 OUTLIER -65.48 -35.09 79.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 110.999 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.416 ' O ' ' N ' ' A' ' 63' ' ' SER . 0.3 OUTLIER -79.92 -65.39 1.01 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.473 1.108 . . . . 0.0 109.312 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 29.0 tt0 -43.96 -36.93 2.66 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.573 1.171 . . . . 0.0 110.288 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 62' ' ' PHE . . . . . 0.485 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 40.2 t80 -68.28 -38.89 82.15 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.502 1.126 . . . . 0.0 110.973 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 63' ' ' SER . . . . . 0.416 ' N ' ' O ' ' A' ' 60' ' ' LEU . 4.9 m -76.1 -25.46 55.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.426 1.078 . . . . 0.0 110.027 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 2.2 tt . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 -179.978 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 63.3 mt -57.21 -57.46 9.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.303 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . 0.401 ' O ' ' HB ' ' A' ' 9' ' ' VAL . . . -45.37 -64.89 2.1 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.486 1.116 . . . . 0.0 110.953 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.0 tp -49.32 -36.36 20.9 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 0.773 . . . . 0.0 109.318 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 3.3 ttpm? -67.14 -39.16 86.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.334 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . 0.401 ' HB ' ' O ' ' A' ' 6' ' ' GLY . 55.3 t -59.62 -57.01 13.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 0.0 109.315 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.9 -50.43 66.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.11 . . . . 0.0 109.271 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . 0.571 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.1 OUTLIER -60.13 -50.22 74.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.438 1.086 . . . . 0.0 111.066 179.957 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.497 ' C ' ' CD ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -58.29 -32.5 68.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.485 1.116 . . . . 0.0 109.359 179.947 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 14.3 tp -79.47 -65.38 1.01 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' MET . . . . . 0.572 ' HE3' ' CE1' ' A' ' 34' ' ' HIS . 16.7 mtt -51.23 -47.04 62.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.437 1.086 . . . . 0.0 110.964 -179.936 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . 0.48 ' CB ' ' O ' ' A' ' 11' ' ' TYR . 16.4 t0 -39.69 98.35 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.544 1.152 . . . . 0.0 109.277 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.478 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 13.5 t -113.51 -62.16 2.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.414 1.071 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . 0.42 ' O ' ' CG ' ' A' ' 19' ' ' ASP . 0.9 OUTLIER -48.76 -67.11 0.3 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.29 -179.939 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -57.34 -30.24 61.22 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.525 1.141 . . . . 0.0 110.994 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' ASP . . . . . 0.42 ' CG ' ' O ' ' A' ' 17' ' ' ASP . 0.0 OUTLIER 47.94 26.94 1.05 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 0.756 . . . . 0.0 109.332 180.0 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . 0.442 ' N ' ' OD2' ' A' ' 15' ' ' ASP . . . -177.67 -66.22 0.06 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.489 1.118 . . . . 0.0 111.021 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . 0.595 ' HG3' ' CD2' ' A' ' 53' ' ' TYR . 0.0 OUTLIER -97.89 154.29 17.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 0.785 . . . . 0.0 109.326 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.512 HD12 ' CD1' ' A' ' 11' ' ' TYR . 10.1 tp -96.21 91.73 6.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.317 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 1.5 p -92.9 160.65 14.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 110.407 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 27' ' ' VAL . 2.6 ttpp -52.84 -66.2 0.43 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 0.0 109.378 179.9 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -40.68 -47.15 2.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 110.329 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . 0.478 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 4.3 tt0 -60.86 -43.11 98.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 110.271 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.571 ' CG1' ' CD1' ' A' ' 31' ' ' PHE . 53.2 t -70.06 -71.02 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.547 1.154 . . . . 0.0 109.282 -179.915 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' THR . . . . . 0.443 ' CG2' HG13 ' A' ' 36' ' ' ILE . 96.5 m -35.86 -40.07 0.18 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.082 . . . . 0.0 110.409 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 48.0 t -65.61 -69.95 0.27 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 110.002 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . 0.536 ' CE2' ' HA ' ' A' ' 14' ' ' MET . 1.8 t80 -56.43 -35.37 67.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 111.062 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . 0.584 ' CE2' HG11 ' A' ' 39' ' ' VAL . 18.6 m-85 -80.17 -18.0 50.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 111.02 179.95 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.493 ' HA ' ' CG2' ' A' ' 36' ' ' ILE . 0.3 OUTLIER -38.83 -30.94 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.234 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 31' ' ' PHE . 0.2 OUTLIER -87.99 -47.57 8.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.572 ' CE1' ' HE3' ' A' ' 14' ' ' MET . 23.5 m-70 -63.06 -130.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 109.542 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . 0.476 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -109.6 44.28 1.53 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.498 1.124 . . . . 0.0 110.983 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' ILE . . . . . 0.518 ' O ' ' CB ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -37.36 -31.86 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.422 0.719 . . . . 0.0 109.349 179.988 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.476 ' N ' ' O ' ' A' ' 35' ' ' GLY . 78.6 mt-10 -65.67 -70.7 0.22 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.468 1.105 . . . . 0.0 110.312 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -58.22 -31.83 67.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.113 . . . . 0.0 109.31 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.584 HG11 ' CE2' ' A' ' 31' ' ' PHE . 78.3 t -73.15 -37.45 52.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.627 1.205 . . . . 0.0 109.344 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . 0.518 ' CB ' ' O ' ' A' ' 36' ' ' ILE . . . -58.58 -48.18 81.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 1.14 . . . . 0.0 109.29 179.953 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -64.12 -49.43 72.24 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.522 1.139 . . . . 0.0 110.37 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 3.6 mm-40 -61.56 -47.15 86.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 110.332 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . 0.448 ' CG2' HG13 ' A' ' 39' ' ' VAL . 24.1 t -65.11 -40.56 89.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 109.385 179.899 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 1.1 ttm -55.49 -45.07 77.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.424 1.078 . . . . 0.0 110.958 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 7.7 tttt -80.31 -20.25 44.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.423 1.077 . . . . 0.0 109.351 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.405 ' O ' ' C ' ' A' ' 47' ' ' ASP . . . -68.82 -52.32 31.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 109.354 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . 0.405 ' C ' ' O ' ' A' ' 46' ' ' ALA . 0.6 OUTLIER -40.14 -69.64 0.13 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.315 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.43 ' O ' ' C ' ' A' ' 49' ' ' ASN . . . 73.26 -58.62 0.59 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . 0.43 ' C ' ' O ' ' A' ' 48' ' ' ALA . 55.5 t30 -38.44 -52.17 1.56 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.263 -179.944 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 161.59 -49.29 0.35 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.493 1.121 . . . . 0.0 111.018 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 7.4 t0 178.23 59.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 0.77 . . . . 0.0 109.308 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -105.96 -144.43 12.26 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.482 1.114 . . . . 0.0 111.014 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' TYR . . . . . 0.595 ' CD2' ' HG3' ' A' ' 21' ' ' LYS . 0.5 OUTLIER -141.66 166.05 25.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 0.756 . . . . 0.0 110.982 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . 0.582 HG22 ' CD1' ' A' ' 59' ' ' PHE . 0.7 OUTLIER -99.62 101.96 12.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.337 179.939 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.57 ' CG2' ' CD1' ' A' ' 53' ' ' TYR . 39.7 p -94.83 145.26 25.01 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.507 1.129 . . . . 0.0 110.457 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.8 mp -40.91 -39.69 1.21 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.574 1.171 . . . . 0.0 109.313 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.454 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 11.8 pt-20 -64.9 -46.42 81.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.257 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.465 ' N ' ' O ' ' A' ' 55' ' ' THR . 3.3 tt0 -74.44 -37.46 63.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.298 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.582 ' CD1' HG22 ' A' ' 54' ' ' ILE . 0.3 OUTLIER -61.76 -35.06 77.03 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.453 1.095 . . . . 0.0 110.968 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -78.95 -56.37 4.44 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -51.31 -27.14 8.75 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.594 1.184 . . . . 0.0 110.338 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 45.3 t80 -55.05 -53.66 52.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 110.995 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 5.0 t -76.83 -27.77 55.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 110.048 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 7.7 tp . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.394 179.921 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.451 -0.384 0 N-CA-C 109.378 -0.601 . . . . 0.0 109.378 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . 0.441 ' CD1' HG22 ' A' ' 9' ' ' VAL . 0.4 OUTLIER -66.36 -26.16 37.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 179.98 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -70.31 -69.85 1.31 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.532 1.145 . . . . 0.0 110.993 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 6.6 mp -53.32 -43.89 67.98 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.479 0.752 . . . . 0.0 109.285 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 7.2 tmtt? -53.22 -68.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.298 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . 0.508 ' O ' ' CB ' ' A' ' 13' ' ' LEU . 3.3 t -46.03 -40.02 3.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.346 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -50.06 -70.46 0.09 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.389 1.056 . . . . 0.0 109.298 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . 0.619 ' CG ' ' N ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -62.89 -48.57 78.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 0.0 111.03 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.619 ' N ' ' CG ' ' A' ' 11' ' ' TYR . 0.2 OUTLIER -53.79 -25.77 20.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 109.232 -179.934 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.508 ' CB ' ' O ' ' A' ' 9' ' ' VAL . 1.0 OUTLIER -79.38 -47.46 15.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.242 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' MET . . . . . 0.472 ' SD ' ' CE1' ' A' ' 30' ' ' PHE . 4.4 tpt -63.01 -70.77 0.19 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.449 1.093 . . . . 0.0 111.012 -179.929 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . 0.443 ' O ' ' O ' ' A' ' 14' ' ' MET . 34.6 t70 39.42 91.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.546 1.154 . . . . 0.0 109.306 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.477 ' CG1' ' O ' ' A' ' 16' ' ' VAL . 47.0 t -111.43 56.02 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . 0.429 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 26.9 t0 -147.29 -58.98 0.27 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.416 1.072 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 116.94 67.84 0.39 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.516 1.135 . . . . 0.0 111.034 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -167.94 -42.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 0.744 . . . . 0.0 109.321 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 106.26 0.29 38.03 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.462 1.101 . . . . 0.0 110.959 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . 0.574 ' HG3' ' CD2' ' A' ' 53' ' ' TYR . 5.7 pttt -97.59 150.81 20.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.419 0.717 . . . . 0.0 109.312 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.533 HD21 ' CG ' ' A' ' 11' ' ' TYR . 10.0 tp -95.81 91.91 6.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.228 -179.913 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -94.57 164.74 12.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 110.39 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.461 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.4 OUTLIER -54.32 -70.4 0.1 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.559 1.162 . . . . 0.0 109.263 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 -39.41 -48.62 1.96 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.103 . . . . 0.0 110.31 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . 0.473 ' O ' ' CB ' ' A' ' 30' ' ' PHE . 11.8 tt0 -60.22 -42.62 95.58 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.525 1.141 . . . . 0.0 110.285 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.544 HG11 ' CD1' ' A' ' 31' ' ' PHE . 2.6 t -72.35 -63.54 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' THR . . . . . 0.49 ' HA ' ' CG1' ' A' ' 36' ' ' ILE . 5.3 m -34.73 -59.82 0.46 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.438 1.086 . . . . 0.0 110.364 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' SER . . . . . 0.456 ' O ' ' N ' ' A' ' 32' ' ' LYS . 0.3 OUTLIER -61.77 -65.33 0.71 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.105 . . . . 0.0 110.014 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . 0.473 ' CB ' ' O ' ' A' ' 26' ' ' GLU . 1.8 t80 -43.41 -45.11 6.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 110.988 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . 0.544 ' CD1' HG11 ' A' ' 27' ' ' VAL . 13.4 m-85 -80.05 -20.3 45.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 110.979 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.473 ' N ' ' O ' ' A' ' 28' ' ' THR . 5.5 tmmm? -45.72 -25.97 0.57 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . 0.411 ' N ' ' C ' ' A' ' 31' ' ' PHE . 0.7 OUTLIER -77.49 -42.84 34.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 109.312 179.949 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.482 ' N ' ' O ' ' A' ' 31' ' ' PHE . 8.2 m-70 -81.45 -134.21 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.553 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . 0.544 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -105.4 45.24 1.33 Allowed Glycine 0 CA--C 1.531 1.083 0 O-C-N 124.559 1.162 . . . . 0.0 111.001 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' ILE . . . . . 0.557 ' O ' ' N ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -29.23 -49.99 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.555 0.797 . . . . 0.0 109.26 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.471 ' C ' ' O ' ' A' ' 36' ' ' ILE . 1.1 mm-40 -32.2 -59.45 0.29 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.329 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.93 -69.99 0.13 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.511 1.132 . . . . 0.0 109.321 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.521 ' O ' ' CG2' ' A' ' 43' ' ' VAL . 0.3 OUTLIER -44.31 -30.55 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 109.295 -179.969 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . 0.557 ' N ' ' O ' ' A' ' 36' ' ' ILE . . . -59.34 -53.99 51.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.364 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -71.5 -43.49 66.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.341 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -60.14 -55.45 33.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 110.308 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . 0.521 ' CG2' ' O ' ' A' ' 39' ' ' VAL . 94.5 t -59.39 -40.38 81.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.393 1.058 . . . . 0.0 109.302 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 3.4 ttt -53.27 -45.39 68.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 111.028 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.1 mttm -80.45 -19.94 44.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.556 1.16 . . . . 0.0 109.268 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -77.01 -53.76 7.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.13 . . . . 0.0 109.338 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 33.2 t0 -88.72 54.28 2.98 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.454 1.096 . . . . 0.0 109.32 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -104.73 -21.48 13.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 109.28 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 5.1 t-20 -72.83 -14.32 61.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -164.59 -123.36 0.65 Allowed Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.471 1.107 . . . . 0.0 110.989 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 9.8 t0 177.58 60.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 0.763 . . . . 0.0 109.32 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -122.97 -151.05 8.22 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.548 1.155 . . . . 0.0 110.981 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' TYR . . . . . 0.574 ' CD2' ' HG3' ' A' ' 21' ' ' LYS . 0.3 OUTLIER -121.86 166.03 15.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 0.783 . . . . 0.0 110.973 179.981 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . 0.655 ' CG2' ' CD2' ' A' ' 59' ' ' PHE . 0.7 OUTLIER -98.74 102.84 13.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.566 1.166 . . . . 0.0 109.304 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.508 ' O ' ' N ' ' A' ' 58' ' ' GLU . 41.3 p -95.69 141.91 28.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.541 1.151 . . . . 0.0 110.36 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.455 ' C ' ' O ' ' A' ' 55' ' ' THR . 0.1 OUTLIER -36.43 -41.97 0.31 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.296 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.447 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 14.7 pt-20 -65.98 -50.07 65.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.329 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.508 ' N ' ' O ' ' A' ' 55' ' ' THR . 1.1 tp10 -68.93 -40.83 78.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 110.289 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.655 ' CD2' ' CG2' ' A' ' 54' ' ' ILE . 0.2 OUTLIER -56.9 -43.53 81.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 110.995 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -71.21 -67.46 0.51 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -43.06 -30.89 0.48 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.119 . . . . 0.0 110.403 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 62' ' ' PHE . . . . . 0.467 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 12.5 t80 -79.02 -51.61 9.36 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.504 1.127 . . . . 0.0 111.024 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 4.4 t -59.27 -29.2 67.4 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.096 . . . . 0.0 110.041 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 109.323 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.466 ' O ' ' CB ' ' A' ' 8' ' ' LYS . 6.6 mtpm? . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . 0.412 ' O ' ' CG2' ' A' ' 9' ' ' VAL . 47.3 mt -66.46 -68.2 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.445 1.091 . . . . 0.0 109.301 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -38.58 -68.69 0.43 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.457 1.098 . . . . 0.0 111.008 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 tp -47.41 -49.87 23.99 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 0.76 . . . . 0.0 109.274 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . 0.466 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.5 OUTLIER -54.84 -43.34 72.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.548 1.155 . . . . 0.0 109.324 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . 0.412 ' CG2' ' O ' ' A' ' 5' ' ' ILE . 21.0 t -55.31 -69.06 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.602 1.189 . . . . 0.0 109.339 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.439 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.2 OUTLIER -49.64 -49.79 45.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.272 179.961 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' TYR . . . . . 0.569 ' CD1' HD23 ' A' ' 22' ' ' LEU . 0.4 OUTLIER -53.8 -56.94 13.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.573 1.171 . . . . 0.0 110.973 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -55.86 -30.02 60.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 109.337 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.3 tp -80.3 -28.78 38.17 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.54 1.15 . . . . 0.0 109.324 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' MET . . . . . 0.561 ' HG3' ' CD1' ' A' ' 30' ' ' PHE . 0.0 OUTLIER -76.56 -47.43 22.56 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.441 1.088 . . . . 0.0 110.98 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -61.53 86.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.105 . . . . 0.0 109.27 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . 0.417 ' O ' ' C ' ' A' ' 17' ' ' ASP . 10.1 t -111.56 -23.73 4.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 109.339 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . 0.417 ' C ' ' O ' ' A' ' 16' ' ' VAL . 24.2 t70 -39.34 -44.06 1.26 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 0.0 109.31 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 110.6 16.5 10.06 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.474 1.109 . . . . 0.0 110.981 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 59.1 m-20 -96.8 -44.33 7.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 0.799 . . . . 0.0 109.262 -179.935 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . 0.402 ' O ' ' OH ' ' A' ' 11' ' ' TYR . . . 112.57 -27.26 10.05 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.504 1.127 . . . . 0.0 110.999 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . 0.457 ' CB ' HG21 ' A' ' 55' ' ' THR . 0.1 OUTLIER -96.58 149.41 21.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 0.771 . . . . 0.0 109.232 -179.963 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.569 HD23 ' CD1' ' A' ' 11' ' ' TYR . 2.6 tp -94.81 92.07 6.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 0.0 109.238 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' THR . . . . . 0.496 ' O ' ' CG2' ' A' ' 27' ' ' VAL . 1.7 p -92.15 159.56 15.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 0.0 110.449 179.924 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 28' ' ' THR . 0.3 OUTLIER -53.37 -56.63 15.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.219 -179.976 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -45.78 -60.27 2.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 110.254 -179.918 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . 0.405 ' OE2' ' N ' ' A' ' 17' ' ' ASP . 85.7 tt0 -60.3 -31.91 70.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.579 1.175 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.605 ' CG1' ' CD1' ' A' ' 31' ' ' PHE . 40.0 t -70.66 -71.48 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.252 -179.921 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' THR . . . . . 0.517 ' OG1' ' CD1' ' A' ' 36' ' ' ILE . 23.2 m -40.51 -33.48 0.27 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 110.385 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 23.2 t -67.83 -58.89 3.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.431 1.082 . . . . 0.0 110.014 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . 0.561 ' CD1' ' HG3' ' A' ' 14' ' ' MET . 0.6 OUTLIER -71.77 -32.42 67.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 0.0 111.016 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' PHE . . . . . 0.605 ' CD1' ' CG1' ' A' ' 27' ' ' VAL . 27.0 m-85 -80.61 -18.01 49.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.098 . . . . 0.0 110.991 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.483 ' CD ' ' O ' ' A' ' 28' ' ' THR . 1.0 OUTLIER -39.7 -29.73 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 109.28 -179.926 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . 0.459 ' N ' ' C ' ' A' ' 31' ' ' PHE . 17.8 mtpt -79.61 -50.79 10.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 109.326 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.478 ' N ' ' O ' ' A' ' 31' ' ' PHE . 16.1 m170 -67.44 -134.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.58 1.175 . . . . 0.0 109.566 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' GLY . . . . . 0.546 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -120.8 51.7 0.77 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.579 1.175 . . . . 0.0 110.954 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' ILE . . . . . 0.573 ' O ' ' N ' ' A' ' 40' ' ' ALA . 0.4 OUTLIER -29.05 -50.02 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.517 0.775 . . . . 0.0 109.303 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.501 ' O ' ' CB ' ' A' ' 40' ' ' ALA . 39.3 mt-10 -33.22 -70.69 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 110.345 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -48.86 -66.76 0.35 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.536 1.148 . . . . 0.0 109.314 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.437 HG12 ' CE2' ' A' ' 31' ' ' PHE . 57.9 t -43.3 -32.17 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.41 1.069 . . . . 0.0 109.306 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' ALA . . . . . 0.573 ' N ' ' O ' ' A' ' 36' ' ' ILE . . . -60.81 -52.77 63.67 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.449 1.093 . . . . 0.0 109.318 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -58.8 -46.69 87.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -66.29 -39.68 89.52 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 0.0 110.329 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 6.1 t -68.38 -38.88 80.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.68 -44.59 96.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 0.0 110.957 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 27.5 mttt -80.43 -19.62 45.73 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.521 1.138 . . . . 0.0 109.352 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -65.74 -59.03 4.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 109.299 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . 0.429 ' O ' ' N ' ' A' ' 49' ' ' ASN . 1.1 p30 -68.95 -13.65 62.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.167 . . . . 0.0 109.36 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.402 ' O ' ' C ' ' A' ' 49' ' ' ASN . . . 65.85 -75.99 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.13 . . . . 0.0 109.345 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . 0.429 ' N ' ' O ' ' A' ' 47' ' ' ASP . 47.1 t30 -40.46 -47.99 2.7 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.552 1.158 . . . . 0.0 109.387 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . 0.408 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . 104.87 53.78 0.79 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.497 1.123 . . . . 0.0 111.009 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . 0.422 ' N ' ' OD1' ' A' ' 51' ' ' ASP . 4.1 p30 162.68 61.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 0.788 . . . . 0.0 109.289 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -136.39 -146.31 5.18 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.455 1.097 . . . . 0.0 111.036 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' TYR . . . . . 0.628 ' CD1' ' CG2' ' A' ' 55' ' ' THR . 0.4 OUTLIER -165.09 167.91 17.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 0.753 . . . . 0.0 111.024 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . 0.58 HG21 ' CE1' ' A' ' 59' ' ' PHE . 1.0 OUTLIER -99.26 103.91 15.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.118 . . . . 0.0 109.321 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.628 ' CG2' ' CD1' ' A' ' 53' ' ' TYR . 44.0 p -97.26 138.44 34.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 110.445 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.444 ' C ' ' O ' ' A' ' 55' ' ' THR . 0.4 OUTLIER -36.59 -41.2 0.29 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.296 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' GLU . . . . . 0.426 ' CG ' ' N ' ' A' ' 58' ' ' GLU . 11.0 pt-20 -68.0 -53.68 24.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 110.336 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.426 ' N ' ' CG ' ' A' ' 57' ' ' GLU . 0.4 OUTLIER -62.22 -40.0 94.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 110.372 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.58 ' CE1' HG21 ' A' ' 54' ' ' ILE . 0.2 OUTLIER -64.51 -36.03 82.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 111.005 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -73.0 -57.87 3.72 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.449 1.093 . . . . 0.0 109.262 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -53.98 -31.55 51.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 110.236 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 17.0 t80 -42.16 -43.52 3.37 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.527 1.142 . . . . 0.0 111.022 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 3.5 t -80.2 -42.5 23.22 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.471 1.107 . . . . 0.0 109.983 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' SER . . . . . 0.404 ' C ' ' N ' ' A' ' 3' ' ' ASP . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.999 -0.371 . . . . 0.0 109.999 . . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . 0.453 ' HA ' ' CG2' ' A' ' 5' ' ' ILE . 2.5 m-20 -48.99 -23.22 1.05 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . 0.409 ' C ' ' O ' ' A' ' 2' ' ' ASP . 4.1 m-20 -39.69 -41.74 1.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 109.332 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.478 ' O ' ' CB ' ' A' ' 8' ' ' LYS . 0.9 OUTLIER -170.3 33.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 109.339 -179.983 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.453 ' CG2' ' HA ' ' A' ' 2' ' ' ASP . 6.5 tp -59.69 -57.15 12.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 109.264 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -71.41 -58.18 5.63 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.513 1.133 . . . . 0.0 111.027 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -42.64 -38.97 2.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 0.74 . . . . 0.0 109.273 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.478 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.5 OUTLIER -73.29 -46.42 49.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.317 179.965 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 3.3 t -49.79 -62.38 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.547 1.155 . . . . 0.0 109.282 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.48 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.7 OUTLIER -56.11 -50.37 71.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.3 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . 0.592 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.2 OUTLIER -51.9 -58.09 7.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.145 . . . . 0.0 111.007 -179.981 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.82 -32.47 52.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -80.25 -26.0 39.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' MET . . . . . 0.492 ' HG3' ' CD2' ' A' ' 30' ' ' PHE . 0.0 OUTLIER -75.23 -55.45 5.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 111.01 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 4.8 t70 -40.34 96.62 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.477 ' N ' ' O ' ' A' ' 14' ' ' MET . 10.5 p -113.56 -22.71 4.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . 0.451 ' OD1' ' N ' ' A' ' 18' ' ' GLY . 1.8 t0 -38.87 -78.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.451 ' N ' ' OD1' ' A' ' 17' ' ' ASP . . . 145.76 62.29 0.02 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.537 1.148 . . . . 0.0 111.031 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -159.56 -49.04 0.05 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 0.765 . . . . 0.0 109.305 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . 0.432 ' O ' ' OH ' ' A' ' 11' ' ' TYR . . . 118.69 -7.15 13.64 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.493 1.121 . . . . 0.0 111.018 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.566 ' HG3' ' CD2' ' A' ' 53' ' ' TYR . 0.0 OUTLIER -97.39 148.85 22.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 0.776 . . . . 0.0 109.256 -179.964 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.447 ' HG ' ' CG2' ' A' ' 27' ' ' VAL . 10.2 tp -95.35 92.23 6.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.108 . . . . 0.0 109.331 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 1.2 p -92.61 161.02 14.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 110.397 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.469 ' O ' ' N ' ' A' ' 27' ' ' VAL . 2.0 tttt -59.24 -67.39 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.316 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -39.99 -54.16 2.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.301 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.405 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 69.5 tt0 -62.46 -35.28 78.82 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 110.304 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.587 HG11 ' CD1' ' A' ' 31' ' ' PHE . 1.3 t -67.16 -71.29 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.532 1.145 . . . . 0.0 109.252 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' THR . . . . . 0.468 ' CG2' HG13 ' A' ' 36' ' ' ILE . 1.9 m -44.85 -32.17 1.49 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.456 1.097 . . . . 0.0 110.401 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -63.61 -54.47 35.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.018 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . 0.492 ' CD2' ' HG3' ' A' ' 14' ' ' MET . 1.6 t80 -79.9 -32.96 40.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 111.041 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . 0.587 ' CD1' HG11 ' A' ' 27' ' ' VAL . 24.3 m-85 -78.8 -18.48 54.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.093 . . . . 0.0 110.972 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.493 ' HA ' ' CG2' ' A' ' 36' ' ' ILE . 0.5 OUTLIER -41.26 -28.66 0.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.311 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.438 ' N ' ' C ' ' A' ' 31' ' ' PHE . 8.9 tttt -88.8 -44.37 10.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.465 ' N ' ' O ' ' A' ' 31' ' ' PHE . 34.6 m170 -67.04 -130.67 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.586 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.47 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -107.24 43.46 1.69 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.531 1.145 . . . . 0.0 111.011 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' ILE . . . . . 0.514 ' O ' ' CB ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -36.37 -33.12 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.46 0.741 . . . . 0.0 109.286 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.47 ' N ' ' O ' ' A' ' 35' ' ' GLY . 7.4 mt-10 -65.33 -70.51 0.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.84 -33.31 68.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 0.0 109.283 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.567 HG11 ' CD2' ' A' ' 31' ' ' PHE . 77.9 t -71.69 -38.0 64.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.514 ' CB ' ' O ' ' A' ' 36' ' ' ILE . . . -58.24 -46.3 86.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 16.5 tt0 -64.45 -51.35 63.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.286 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 3.8 mm-40 -62.3 -39.43 92.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 110.27 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 12.5 t -67.23 -43.92 87.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.108 . . . . 0.0 109.268 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.12 -43.81 78.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.992 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 21.2 mmtt -80.56 -19.81 44.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.261 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -68.98 -57.0 6.08 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . 0.412 ' O ' ' C ' ' A' ' 48' ' ' ALA . 0.3 OUTLIER -42.26 -59.46 1.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.412 ' C ' ' O ' ' A' ' 47' ' ' ASP . . . 39.05 49.58 1.65 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.285 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 43.5 t30 -146.7 -46.95 0.19 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 109.34 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 162.3 -57.5 0.29 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.506 1.129 . . . . 0.0 111.005 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 6.3 t70 176.38 66.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 0.77 . . . . 0.0 109.251 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -113.31 -143.04 8.48 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.504 1.127 . . . . 0.0 110.97 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' TYR . . . . . 0.566 ' CD2' ' HG3' ' A' ' 21' ' ' LYS . 0.3 OUTLIER -146.9 167.49 23.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.525 0.779 . . . . 0.0 111.001 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . 0.579 HG21 ' CE1' ' A' ' 59' ' ' PHE . 0.7 OUTLIER -98.64 102.09 12.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 -179.983 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.535 ' CG2' ' CD1' ' A' ' 53' ' ' TYR . 68.2 p -95.6 147.78 23.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 110.4 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.501 ' O ' ' CD1' ' A' ' 60' ' ' LEU . 1.2 mp -40.33 -39.78 1.03 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.271 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.463 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 18.4 pt-20 -66.91 -47.39 71.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.532 1.145 . . . . 0.0 110.255 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.463 ' N ' ' HG3' ' A' ' 57' ' ' GLU . 2.3 tt0 -70.41 -33.32 71.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.278 -179.948 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.579 ' CE1' HG21 ' A' ' 54' ' ' ILE . 0.1 OUTLIER -66.12 -39.64 90.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 110.996 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.501 ' CD1' ' O ' ' A' ' 56' ' ' LEU . 1.8 mt -80.75 -27.0 36.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 5.5 tt0 -71.39 -34.64 70.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.554 1.159 . . . . 0.0 110.291 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -74.42 -29.93 61.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 111.038 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -78.09 -27.7 48.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.988 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 50.6 tp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.261 -179.975 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 11.3 t . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.017 -0.364 . . . . 0.0 110.017 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -63.59 -26.2 68.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.279 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . 0.509 ' O ' ' CD ' ' A' ' 4' ' ' LYS . 22.7 t70 -80.8 49.19 1.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.552 1.157 . . . . 0.0 109.323 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.509 ' CD ' ' O ' ' A' ' 3' ' ' ASP . 0.3 OUTLIER 173.51 -32.26 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.431 ' CG2' ' N ' ' A' ' 6' ' ' GLY . 6.6 tp -39.77 -55.08 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.52 1.138 . . . . 0.0 109.362 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.431 ' N ' ' CG2' ' A' ' 5' ' ' ILE . . . -59.21 -65.64 3.32 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.474 1.109 . . . . 0.0 110.999 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.5 tp -44.55 -39.45 4.92 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.516 0.774 . . . . 0.0 109.259 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 9.8 ttpp -64.15 -46.05 85.79 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.534 1.146 . . . . 0.0 109.361 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . 0.403 ' N ' ' O ' ' A' ' 6' ' ' GLY . 73.3 t -51.41 -60.0 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.463 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.7 OUTLIER -57.81 -49.01 78.07 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 109.395 179.919 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . 0.634 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.1 OUTLIER -53.24 -56.08 19.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 111.001 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.43 -34.11 60.75 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.531 1.144 . . . . 0.0 109.272 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.1 tp -80.35 -23.61 40.41 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 1.127 . . . . 0.0 109.322 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' MET . . . . . 0.467 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 0.1 OUTLIER -73.76 -56.91 4.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.439 1.087 . . . . 0.0 110.942 -179.924 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.435 ' C ' ' O ' ' A' ' 14' ' ' MET . 11.2 t0 -38.2 98.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.337 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.481 HG13 ' CD1' ' A' ' 30' ' ' PHE . 9.9 p -115.39 -35.18 2.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.259 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . 0.422 ' C ' ' O ' ' A' ' 16' ' ' VAL . 4.2 t70 -38.74 -71.79 0.07 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.526 1.141 . . . . 0.0 109.344 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 134.5 43.09 0.13 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.513 1.133 . . . . 0.0 111.037 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 26.2 m-20 -128.84 -43.64 1.36 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.527 0.781 . . . . 0.0 109.309 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . 0.428 ' O ' ' OH ' ' A' ' 11' ' ' TYR . . . 116.29 -23.02 10.79 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.462 1.101 . . . . 0.0 111.036 -179.932 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.571 ' HG3' ' CD2' ' A' ' 53' ' ' TYR . 0.0 OUTLIER -96.2 147.8 23.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.438 0.728 . . . . 0.0 109.32 179.928 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.589 ' HG ' ' CE1' ' A' ' 11' ' ' TYR . 5.8 mt -94.74 94.44 8.11 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.461 1.1 . . . . 0.0 109.38 179.932 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.458 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.2 p -92.41 161.24 14.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.563 1.164 . . . . 0.0 110.411 -179.937 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.443 ' O ' ' N ' ' A' ' 27' ' ' VAL . 12.2 ttmt -54.73 -66.37 0.41 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.532 1.145 . . . . 0.0 109.349 179.925 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -40.44 -56.24 2.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.439 1.087 . . . . 0.0 110.346 179.943 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 82.3 tt0 -63.03 -33.32 75.18 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.437 1.086 . . . . 0.0 110.301 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.529 HG13 ' CD1' ' A' ' 31' ' ' PHE . 1.8 t -68.69 -71.14 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.34 179.917 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' THR . . . . . 0.499 ' O ' ' CB ' ' A' ' 32' ' ' LYS . 15.6 m -43.48 -35.68 1.73 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 110.378 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 12.7 t -62.16 -58.61 7.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.443 1.089 . . . . 0.0 110.039 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . 0.481 ' CD1' HG13 ' A' ' 16' ' ' VAL . 1.7 t80 -72.59 -34.91 67.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 111.023 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . 0.582 ' CE2' HG22 ' A' ' 39' ' ' VAL . 17.3 m-85 -75.7 -19.72 58.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.446 1.091 . . . . 0.0 111.031 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.499 ' CB ' ' O ' ' A' ' 28' ' ' THR . 8.1 mmtt -55.46 -20.67 13.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 109.319 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.3 tttm -85.65 -19.32 31.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.32 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.403 ' N ' ' O ' ' A' ' 31' ' ' PHE . 3.8 m80 -106.22 -132.77 0.32 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 0.0 109.545 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.529 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -105.59 43.59 1.64 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.513 1.133 . . . . 0.0 110.974 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' ILE . . . . . 0.537 ' O ' ' N ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -29.8 -44.62 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.539 0.788 . . . . 0.0 109.391 -179.99 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.464 ' O ' ' CB ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -40.74 -60.29 1.19 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.119 . . . . 0.0 110.27 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.417 ' N ' ' O ' ' A' ' 35' ' ' GLY . 5.4 mttm -51.88 -63.32 1.18 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.536 1.148 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.582 HG22 ' CE2' ' A' ' 31' ' ' PHE . 0.4 OUTLIER -50.94 -28.21 6.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.285 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.537 ' N ' ' O ' ' A' ' 36' ' ' ILE . . . -60.22 -53.47 57.29 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 23.0 tt0 -69.82 -44.79 69.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.14 . . . . 0.0 110.321 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -60.99 -54.75 41.07 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.47 1.106 . . . . 0.0 110.267 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . 0.507 ' CG1' ' O ' ' A' ' 39' ' ' VAL . 1.8 p -64.98 -27.88 43.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.39 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' MET . . . . . 0.502 ' CG ' ' O ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -61.05 -48.64 80.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 111.052 179.909 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 3.2 mmpt? -80.5 -21.99 41.38 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.506 1.129 . . . . 0.0 109.267 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -76.87 -51.84 10.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 109.333 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 8.2 t0 -83.54 51.84 2.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.295 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -80.7 -15.47 56.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.308 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 13.4 t30 -56.93 -27.5 61.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 109.28 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . 0.465 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . 153.82 -55.48 0.43 Allowed Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.479 1.112 . . . . 0.0 110.969 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . 0.465 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 6.3 m-20 159.07 70.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 0.758 . . . . 0.0 109.328 -179.935 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -103.72 -136.52 8.99 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.483 1.115 . . . . 0.0 110.998 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' TYR . . . . . 0.577 ' CD1' ' CG2' ' A' ' 55' ' ' THR . 0.3 OUTLIER -156.42 169.22 25.1 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.548 0.793 . . . . 0.0 111.008 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . 0.588 HG23 ' CE1' ' A' ' 59' ' ' PHE . 0.7 OUTLIER -97.42 102.84 13.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.306 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.577 ' CG2' ' CD1' ' A' ' 53' ' ' TYR . 71.0 p -97.46 142.21 29.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 110.402 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.437 ' C ' ' O ' ' A' ' 55' ' ' THR . 0.6 OUTLIER -37.34 -40.47 0.35 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.107 . . . . 0.0 109.241 179.976 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.425 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 13.5 pt-20 -68.03 -51.98 40.72 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.526 1.141 . . . . 0.0 110.284 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.446 ' O ' ' CD1' ' A' ' 62' ' ' PHE . 0.6 OUTLIER -64.6 -40.41 95.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 110.283 -179.99 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.588 ' CE1' HG23 ' A' ' 54' ' ' ILE . 0.2 OUTLIER -63.69 -35.96 82.28 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.562 1.164 . . . . 0.0 111.006 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -78.95 -66.76 0.82 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 0.0 109.307 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -40.81 -38.84 0.99 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.528 1.143 . . . . 0.0 110.319 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' PHE . . . . . 0.446 ' CD1' ' O ' ' A' ' 58' ' ' GLU . 0.4 OUTLIER -46.97 -43.19 19.01 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.454 1.096 . . . . 0.0 111.01 179.957 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 4.7 t -79.46 -46.04 18.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.431 1.082 . . . . 0.0 110.034 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.432 1.082 . . . . 0.0 109.299 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 11.3 t . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.001 -0.37 . . . . 0.0 110.001 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . 0.42 ' HA ' ' CD1' ' A' ' 5' ' ' ILE . 0.4 OUTLIER -66.99 -35.73 80.6 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.473 1.108 . . . . 0.0 109.357 179.929 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 6.4 m-20 -60.42 -27.49 67.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.255 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -85.6 -38.85 17.98 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.505 1.128 . . . . 0.0 109.251 -179.905 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.42 ' CD1' ' HA ' ' A' ' 2' ' ' ASP . 18.2 mt -59.26 -61.9 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.517 1.135 . . . . 0.0 109.279 -179.942 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.413 ' O ' ' N ' ' A' ' 9' ' ' VAL . . . -42.31 -66.11 1.14 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.514 1.134 . . . . 0.0 111.038 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -46.97 -39.43 12.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 0.75 . . . . 0.0 109.252 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -67.52 -38.89 84.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.573 1.171 . . . . 0.0 109.321 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . 0.413 ' N ' ' O ' ' A' ' 6' ' ' GLY . 98.1 t -56.92 -57.51 9.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.467 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.1 OUTLIER -58.91 -50.52 73.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.135 . . . . 0.0 109.251 -179.963 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . 0.629 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.1 OUTLIER -55.26 -58.2 8.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 110.965 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.404 ' CD ' ' C ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -54.77 -32.29 59.85 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.545 1.153 . . . . 0.0 109.309 -179.958 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -80.43 -24.81 39.36 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.485 1.116 . . . . 0.0 109.308 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' MET . . . . . 0.529 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 0.3 OUTLIER -76.08 -47.4 24.72 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.491 1.119 . . . . 0.0 110.967 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.2 t70 -53.22 90.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.43 1.081 . . . . 0.0 109.322 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.455 ' N ' ' O ' ' A' ' 14' ' ' MET . 12.6 t -114.84 -32.65 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.289 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . 0.445 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 20.6 t0 -39.43 -34.02 0.19 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.402 ' N ' ' C ' ' A' ' 16' ' ' VAL . . . 98.04 80.97 1.57 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.464 1.102 . . . . 0.0 111.015 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 8.9 m-20 -161.0 -53.9 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.45 0.735 . . . . 0.0 109.261 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . 0.4 ' O ' ' OH ' ' A' ' 11' ' ' TYR . . . 117.17 -22.66 10.27 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.474 1.109 . . . . 0.0 110.976 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.559 ' HG3' ' CD2' ' A' ' 53' ' ' TYR . 0.0 OUTLIER -96.93 147.94 23.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 0.779 . . . . 0.0 109.338 179.941 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.591 HD21 ' CD1' ' A' ' 11' ' ' TYR . 9.4 tp -94.94 92.11 6.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.457 ' CG2' ' HB3' ' A' ' 53' ' ' TYR . 4.9 p -91.88 156.73 17.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 110.449 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.412 ' HG3' ' N ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -58.53 -39.3 79.75 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.467 1.104 . . . . 0.0 109.279 179.996 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.412 ' N ' ' HG3' ' A' ' 24' ' ' LYS . 1.5 tt0 -59.92 -56.83 16.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.084 . . . . 0.0 110.252 -179.94 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.445 ' OE2' ' N ' ' A' ' 17' ' ' ASP . 63.4 tt0 -63.52 -31.46 72.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.319 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.558 HG11 ' CD1' ' A' ' 31' ' ' PHE . 1.4 t -70.09 -70.93 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.346 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' THR . . . . . 0.441 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 6.1 t -45.29 -32.44 1.98 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 110.369 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 9.1 t -67.52 -50.1 60.33 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.587 1.179 . . . . 0.0 110.024 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -80.74 -29.8 36.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.14 . . . . 0.0 110.976 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . 0.582 ' CE2' HG23 ' A' ' 39' ' ' VAL . 14.2 m-85 -79.9 -19.06 49.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 111.018 179.942 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.98 -20.24 3.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 109.364 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -87.37 -28.31 22.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.431 ' N ' ' O ' ' A' ' 31' ' ' PHE . 67.3 m80 -93.84 -129.9 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 0.0 109.572 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.529 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -105.49 42.96 1.77 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.482 1.114 . . . . 0.0 111.051 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' ILE . . . . . 0.529 ' C ' ' O ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -29.86 -53.58 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.541 0.789 . . . . 0.0 109.289 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.409 ' C ' ' O ' ' A' ' 36' ' ' ILE . 38.2 mt-10 -37.87 -57.73 0.99 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.085 . . . . 0.0 110.279 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.454 ' N ' ' O ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -52.85 -66.32 0.41 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 109.291 179.949 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.582 HG23 ' CE2' ' A' ' 31' ' ' PHE . 0.4 OUTLIER -49.0 -30.64 3.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.521 1.138 . . . . 0.0 109.344 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.503 ' N ' ' O ' ' A' ' 36' ' ' ILE . . . -58.45 -50.32 74.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 27.2 tt0 -71.85 -48.61 44.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.117 . . . . 0.0 110.265 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -57.07 -52.21 66.18 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.59 1.182 . . . . 0.0 110.281 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . 0.509 ' CG2' ' O ' ' A' ' 39' ' ' VAL . 97.5 t -61.22 -40.06 84.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 109.233 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 3.8 mtt -52.5 -47.76 66.4 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.431 1.082 . . . . 0.0 111.033 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 11.6 mmtt -80.23 -19.35 47.11 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.488 1.117 . . . . 0.0 109.287 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -74.94 -53.98 8.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.152 . . . . 0.0 109.309 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . 0.448 ' OD2' ' N ' ' A' ' 52' ' ' GLY . 8.1 t0 -101.78 56.0 0.82 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.413 1.071 . . . . 0.0 109.337 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -94.28 -29.25 15.15 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -69.83 -12.11 61.37 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.466 1.103 . . . . 0.0 109.291 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -166.72 -123.34 0.65 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.503 1.127 . . . . 0.0 111.004 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 7.9 t0 175.69 57.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 0.742 . . . . 0.0 109.265 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . 0.448 ' N ' ' OD2' ' A' ' 47' ' ' ASP . . . -103.19 -146.91 17.8 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.503 1.127 . . . . 0.0 111.062 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' TYR . . . . . 0.565 ' CD1' ' CG2' ' A' ' 55' ' ' THR . 0.4 OUTLIER -130.74 166.87 19.83 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.548 0.793 . . . . 0.0 111.005 179.968 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . 0.582 HG22 ' CD1' ' A' ' 59' ' ' PHE . 0.8 OUTLIER -99.05 101.77 12.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.456 1.098 . . . . 0.0 109.353 179.934 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.565 ' CG2' ' CD1' ' A' ' 53' ' ' TYR . 72.5 p -95.85 143.84 26.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.339 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.425 ' C ' ' O ' ' A' ' 55' ' ' THR . 4.5 mp -38.53 -40.96 0.62 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.158 . . . . 0.0 109.25 -179.924 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.449 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 14.1 pt-20 -65.24 -50.27 66.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.099 . . . . 0.0 110.296 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.456 ' N ' ' O ' ' A' ' 55' ' ' THR . 7.9 tt0 -69.14 -38.63 78.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.266 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.582 ' CD1' HG22 ' A' ' 54' ' ' ILE . 0.3 OUTLIER -62.51 -34.5 77.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.406 1.066 . . . . 0.0 111.011 179.995 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -77.72 -57.14 3.97 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.533 1.145 . . . . 0.0 109.284 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 23.2 tt0 -48.84 -39.31 25.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.288 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -46.06 -49.59 16.16 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.591 1.182 . . . . 0.0 110.993 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 14.8 t -75.78 -52.16 11.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 0.0 109.957 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 109.312 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 11.2 t . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.047 -0.353 . . . . 0.0 110.047 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -61.87 -25.34 67.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.289 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -64.27 -21.9 66.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.301 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.08 -36.0 9.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.127 . . . . 0.0 109.356 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.475 ' O ' ' CG2' ' A' ' 9' ' ' VAL . 0.3 OUTLIER -52.33 -31.12 14.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 179.924 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.442 ' O ' ' N ' ' A' ' 9' ' ' VAL . . . -66.65 -69.28 1.4 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.512 1.132 . . . . 0.0 110.999 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mp -46.51 -35.17 5.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 0.761 . . . . 0.0 109.334 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.423 ' CG ' HD21 ' A' ' 56' ' ' LEU . 22.1 ttpt -67.67 -41.09 84.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.367 179.934 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . 0.475 ' CG2' ' O ' ' A' ' 5' ' ' ILE . 44.6 t -58.39 -44.46 88.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.311 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.471 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.0 OUTLIER -70.93 -46.7 61.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . 0.628 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.1 OUTLIER -60.51 -55.97 27.03 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 0.0 110.968 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.433 ' CD ' ' N ' ' A' ' 13' ' ' LEU . 0.0 OUTLIER -54.48 -41.62 69.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.558 1.161 . . . . 0.0 109.279 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.495 ' CD1' ' O ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -72.18 -34.07 68.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.278 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' MET . . . . . 0.493 ' O ' ' CG2' ' A' ' 16' ' ' VAL . 1.4 ttp -71.52 -41.27 69.41 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.567 1.167 . . . . 0.0 110.948 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.494 ' OD2' ' CA ' ' A' ' 20' ' ' GLY . 5.8 t70 -43.55 96.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.363 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.569 HG22 ' CE1' ' A' ' 30' ' ' PHE . 76.5 t -128.47 78.56 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.288 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -148.87 -57.15 0.21 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.302 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 130.18 42.96 0.2 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.428 1.08 . . . . 0.0 111.076 -179.938 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 19.1 p-10 -137.4 -48.09 0.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.596 0.821 . . . . 0.0 109.272 -179.927 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . 0.494 ' CA ' ' OD2' ' A' ' 15' ' ' ASP . . . 103.01 -6.9 51.95 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.496 1.122 . . . . 0.0 110.97 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.566 ' HB3' ' CD1' ' A' ' 53' ' ' TYR . 0.0 OUTLIER -98.15 155.1 17.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 0.782 . . . . 0.0 109.327 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.499 HD11 ' CD1' ' A' ' 11' ' ' TYR . 6.7 tp -96.53 91.8 5.95 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 109.368 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -93.21 164.5 13.22 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.503 1.127 . . . . 0.0 110.418 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.465 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.5 OUTLIER -64.32 -65.91 0.61 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -40.1 -54.36 2.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 110.334 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.447 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 86.6 tt0 -61.89 -35.29 77.91 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.49 1.119 . . . . 0.0 110.257 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.577 HG12 ' CD1' ' A' ' 31' ' ' PHE . 1.3 t -67.45 -71.25 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.111 . . . . 0.0 109.352 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' THR . . . . . 0.494 ' O ' ' CB ' ' A' ' 32' ' ' LYS . 1.7 m -44.62 -30.87 0.99 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.422 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.35 -54.5 27.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.553 1.158 . . . . 0.0 110.011 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . 0.569 ' CE1' HG22 ' A' ' 16' ' ' VAL . 0.5 OUTLIER -79.57 -31.44 41.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 111.072 179.911 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . 0.577 ' CD1' HG12 ' A' ' 27' ' ' VAL . 24.5 m-85 -80.35 -18.48 48.96 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.566 1.166 . . . . 0.0 110.986 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.494 ' CB ' ' O ' ' A' ' 28' ' ' THR . 0.4 OUTLIER -46.11 -25.83 0.65 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.476 1.11 . . . . 0.0 109.259 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.415 ' N ' ' C ' ' A' ' 31' ' ' PHE . 0.3 OUTLIER -90.67 -34.81 15.27 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.485 1.115 . . . . 0.0 109.308 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.492 ' N ' ' O ' ' A' ' 31' ' ' PHE . 16.7 m170 -79.32 -129.4 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.501 1.126 . . . . 0.0 109.601 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.495 ' O ' ' N ' ' A' ' 38' ' ' LYS . . . -107.37 43.98 1.58 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.447 1.092 . . . . 0.0 110.972 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' ILE . . . . . 0.575 ' O ' ' CB ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -34.49 -44.96 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.533 0.784 . . . . 0.0 109.312 179.974 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.42 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 3.3 mm-40 -53.09 -54.22 38.84 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.11 . . . . 0.0 110.27 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.495 ' N ' ' O ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -61.64 -70.14 0.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.434 1.084 . . . . 0.0 109.238 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.574 HG13 ' CE2' ' A' ' 31' ' ' PHE . 0.0 OUTLIER -42.32 -40.12 0.88 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.267 -179.932 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.575 ' CB ' ' O ' ' A' ' 36' ' ' ILE . . . -55.91 -48.06 76.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.471 1.107 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . 0.45 ' N ' ' O ' ' A' ' 38' ' ' LYS . 21.3 tt0 -67.1 -52.37 42.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.15 . . . . 0.0 110.292 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.89 -46.14 85.37 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.426 1.078 . . . . 0.0 110.323 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 37.6 t -62.51 -42.88 97.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 109.299 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -54.26 -42.04 69.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.416 1.072 . . . . 0.0 110.972 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.2 mttm -79.54 -23.38 42.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.327 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -76.79 -51.45 11.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.139 . . . . 0.0 109.276 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 7.0 t0 -85.5 51.55 2.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.381 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -101.83 79.49 1.92 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 109.231 -179.898 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 19.4 t-20 -169.79 -41.87 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 109.284 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . 0.5 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . -149.83 -87.64 0.06 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.513 1.133 . . . . 0.0 111.051 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . 0.5 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 1.4 m-20 156.15 70.44 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 0.744 . . . . 0.0 109.302 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -120.48 -147.81 7.93 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.463 1.102 . . . . 0.0 111.022 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' TYR . . . . . 0.566 ' CD1' ' HB3' ' A' ' 21' ' ' LYS . 0.3 OUTLIER -127.82 167.11 17.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.401 0.706 . . . . 0.0 110.981 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . 0.572 HG22 ' CE2' ' A' ' 59' ' ' PHE . 0.7 OUTLIER -98.65 103.08 14.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.299 179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.505 ' OG1' ' CG ' ' A' ' 57' ' ' GLU . 2.6 p -94.65 136.85 34.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 110.376 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.423 ' C ' ' O ' ' A' ' 55' ' ' THR . 5.3 mp -38.59 -48.13 1.4 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.299 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.505 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 11.1 pt-20 -54.5 -46.62 73.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 110.272 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.486 ' N ' ' O ' ' A' ' 55' ' ' THR . 2.6 mm-40 -75.17 -43.04 54.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 110.297 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.572 ' CE2' HG22 ' A' ' 54' ' ' ILE . 0.1 OUTLIER -47.74 -41.81 23.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.53 1.144 . . . . 0.0 110.983 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 2.9 mt -80.47 -51.56 8.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.413 1.071 . . . . 0.0 109.237 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 12.2 mt-10 -50.89 -38.3 48.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.429 1.081 . . . . 0.0 110.331 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 5.7 t80 -80.03 -38.97 30.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 111.042 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 1.3 m -65.56 -53.51 41.05 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.024 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 3.5 tp . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.433 1.083 . . . . 0.0 109.278 -179.992 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' SER . . . . . 0.43 ' O ' ' CG2' ' A' ' 5' ' ' ILE . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.011 -0.366 . . . . 0.0 110.011 . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . 0.466 ' O ' ' CB ' ' A' ' 3' ' ' ASP . 5.6 t0 76.53 -56.03 0.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.152 . . . . 0.0 109.294 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . 0.466 ' CB ' ' O ' ' A' ' 2' ' ' ASP . 0.4 OUTLIER 158.38 -27.21 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 0.0 109.333 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.3 tptm -162.86 28.31 0.1 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.559 1.162 . . . . 0.0 109.286 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.469 ' O ' ' CD1' ' A' ' 5' ' ' ILE . 0.2 OUTLIER -69.03 -30.09 45.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.569 1.168 . . . . 0.0 109.33 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.41 ' N ' HG23 ' A' ' 5' ' ' ILE . . . -69.94 -64.06 3.07 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.476 1.11 . . . . 0.0 111.04 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 mp -53.34 -40.64 65.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.412 0.713 . . . . 0.0 109.289 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.28 -44.44 97.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.11 . . . . 0.0 109.265 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 3.4 t -55.18 -54.55 23.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.254 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.483 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.0 OUTLIER -61.12 -52.37 65.16 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 109.337 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . 0.618 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.1 OUTLIER -54.25 -59.87 4.09 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.441 1.088 . . . . 0.0 111.013 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.434 ' C ' ' CD ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -53.58 -31.46 46.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.14 . . . . 0.0 109.327 -179.966 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 6.3 tt -80.28 -28.16 38.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 109.318 179.944 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' MET . . . . . 0.621 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 0.2 OUTLIER -72.84 -53.67 10.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.955 -179.98 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 19.7 t0 -52.16 94.06 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.437 1.086 . . . . 0.0 109.269 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.478 HG12 ' CD1' ' A' ' 30' ' ' PHE . 12.6 p -112.44 -29.99 2.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . 0.438 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 18.0 t70 -40.05 -49.03 2.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.092 . . . . 0.0 109.338 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 108.54 50.42 0.75 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.554 1.159 . . . . 0.0 111.071 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -121.41 -43.16 2.41 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.452 0.737 . . . . 0.0 109.302 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 112.47 -29.26 8.39 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.498 1.123 . . . . 0.0 110.971 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.529 ' HB3' ' CD1' ' A' ' 53' ' ' TYR . 0.0 OUTLIER -97.12 152.96 18.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 0.777 . . . . 0.0 109.306 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.464 ' CB ' HG23 ' A' ' 54' ' ' ILE . 8.4 tp -95.53 91.65 6.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.434 1.084 . . . . 0.0 109.278 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -91.27 162.41 14.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.13 . . . . 0.0 110.431 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.442 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.3 tttt -60.55 -60.48 3.74 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.435 1.085 . . . . 0.0 109.314 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -40.57 -57.21 1.9 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.287 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.442 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 73.6 tt0 -62.13 -32.63 73.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.312 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.596 HG13 ' CD1' ' A' ' 31' ' ' PHE . 0.9 OUTLIER -69.46 -70.24 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.229 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' THR . . . . . 0.523 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 1.4 m -41.66 -36.43 0.96 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 110.442 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 1.4 t -63.9 -57.17 10.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 109.997 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . 0.522 ' CE2' ' HA ' ' A' ' 14' ' ' MET . 1.1 t80 -72.68 -32.52 65.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.151 . . . . 0.0 111.044 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . 0.621 ' CE1' ' SD ' ' A' ' 14' ' ' MET . 19.5 m-85 -79.91 -18.94 49.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 0.0 110.978 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.51 ' CG ' ' O ' ' A' ' 28' ' ' THR . 0.1 OUTLIER -55.49 -20.26 12.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 4.9 mtpm? -90.81 -16.98 27.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.533 1.146 . . . . 0.0 109.294 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 31' ' ' PHE . 27.0 m170 -104.5 -129.04 0.25 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.495 1.122 . . . . 0.0 109.596 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.482 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -110.78 45.55 1.3 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.484 1.115 . . . . 0.0 110.966 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' ILE . . . . . 0.546 ' O ' ' N ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -34.97 -34.97 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.531 0.783 . . . . 0.0 109.325 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.482 ' N ' ' O ' ' A' ' 35' ' ' GLY . 10.9 mt-10 -48.83 -70.9 0.08 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 110.245 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.6 pttt -54.12 -39.81 66.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.11 . . . . 0.0 109.293 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.576 HG13 ' CD2' ' A' ' 31' ' ' PHE . 10.9 t -61.19 -38.74 80.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.231 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.546 ' N ' ' O ' ' A' ' 36' ' ' ILE . . . -60.05 -47.89 84.0 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.525 1.14 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 10.0 tt0 -65.8 -47.5 74.9 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.437 1.086 . . . . 0.0 110.295 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 13.6 tt0 -63.14 -47.92 80.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.423 1.077 . . . . 0.0 110.29 -179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 40.8 t -65.2 -34.08 68.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -60.26 -46.35 90.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 110.969 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 2.6 mttt -80.14 -20.13 45.66 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -77.89 -52.4 8.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.574 1.171 . . . . 0.0 109.264 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 39.4 t0 -104.8 61.27 0.7 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -103.38 -41.11 6.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.34 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -52.87 -21.02 3.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.316 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -155.29 -119.48 0.67 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.527 1.142 . . . . 0.0 110.96 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 29.7 p30 173.38 60.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 0.782 . . . . 0.0 109.298 179.928 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -113.47 -148.92 10.22 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' TYR . . . . . 0.529 ' CD1' ' HB3' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -124.34 167.39 14.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 0.759 . . . . 0.0 110.976 -179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . 0.575 HG22 ' CE1' ' A' ' 59' ' ' PHE . 0.7 OUTLIER -98.45 103.42 14.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 0.0 109.308 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.503 ' OG1' ' CG ' ' A' ' 57' ' ' GLU . 2.6 p -94.37 136.21 34.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 0.0 110.457 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.4 ' C ' ' O ' ' A' ' 55' ' ' THR . 0.3 OUTLIER -40.23 -45.67 2.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.562 1.163 . . . . 0.0 109.275 -179.967 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.503 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 14.9 pt-20 -56.27 -45.17 80.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.296 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.473 ' N ' ' O ' ' A' ' 55' ' ' THR . 1.0 OUTLIER -78.48 -41.18 33.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.133 . . . . 0.0 110.376 179.949 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.575 ' CE1' HG22 ' A' ' 54' ' ' ILE . 0.3 OUTLIER -57.22 -35.87 70.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 110.954 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -80.64 -51.65 8.48 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.1 . . . . 0.0 109.283 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -48.36 -38.53 19.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.133 . . . . 0.0 110.305 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -77.8 -28.35 50.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.119 . . . . 0.0 110.962 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -72.29 -23.78 61.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.545 1.153 . . . . 0.0 109.995 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 8.5 tp . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.445 1.091 . . . . 0.0 109.233 -179.954 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 52.9 p . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.04 -0.356 . . . . 0.0 110.04 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -60.14 -39.53 86.66 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.559 1.162 . . . . 0.0 109.297 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 5.8 m-20 -74.66 51.76 0.49 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 6' ' ' GLY . 0.0 OUTLIER 178.14 -35.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.321 -179.977 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.489 ' O ' ' CG2' ' A' ' 9' ' ' VAL . 0.0 OUTLIER -39.19 -31.11 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.163 . . . . 0.0 109.289 -179.951 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.438 ' N ' HG22 ' A' ' 5' ' ' ILE . . . -71.18 -67.98 1.74 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.482 1.114 . . . . 0.0 110.998 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mp -47.43 -34.77 7.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 0.795 . . . . 0.0 109.343 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -69.41 -44.19 71.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.274 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . 0.489 ' CG2' ' O ' ' A' ' 5' ' ' ILE . 17.8 t -52.89 -52.28 29.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 0.0 109.259 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.428 ' O ' ' N ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -59.16 -68.39 0.28 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 -179.99 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . 0.621 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.0 OUTLIER -44.15 -48.73 9.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 111.014 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.05 -36.24 70.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 109.332 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.428 ' N ' ' O ' ' A' ' 10' ' ' LEU . 0.3 OUTLIER -80.05 -24.13 40.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.315 179.953 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' MET . . . . . 0.457 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 20.0 mtt -76.5 -40.1 51.16 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.587 1.18 . . . . 0.0 110.979 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.411 ' C ' ' O ' ' A' ' 14' ' ' MET . 3.2 t70 -39.46 97.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 109.301 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.455 ' N ' ' O ' ' A' ' 14' ' ' MET . 3.3 p -127.58 93.53 2.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.239 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 18.6 m-20 -174.78 -61.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.291 179.919 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 133.47 67.79 0.08 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.496 1.123 . . . . 0.0 111.023 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -163.15 -49.48 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 0.758 . . . . 0.0 109.277 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 105.24 -2.49 40.37 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.494 1.121 . . . . 0.0 110.954 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.583 ' HG3' ' CD2' ' A' ' 53' ' ' TYR . 2.5 pttt -97.17 148.14 23.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 0.764 . . . . 0.0 109.357 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.532 HD21 ' CG ' ' A' ' 11' ' ' TYR . 7.6 tp -95.5 92.62 6.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 109.329 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -93.12 162.95 13.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 0.0 110.39 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -56.08 -66.34 0.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.261 -179.971 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -40.34 -52.18 2.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 110.27 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.452 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 36.3 tt0 -63.46 -35.78 81.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 110.356 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.471 ' CG2' ' HG ' ' A' ' 22' ' ' LEU . 2.2 t -69.79 -71.18 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 109.289 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' THR . . . . . 0.497 ' OG1' ' CD1' ' A' ' 36' ' ' ILE . 6.2 m -46.35 -30.49 2.12 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.479 1.112 . . . . 0.0 110.352 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 5.6 m -66.74 -54.4 23.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.02 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 13.1 t80 -77.41 -31.15 53.9 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.513 1.133 . . . . 0.0 110.987 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . 0.467 ' O ' ' N ' ' A' ' 34' ' ' HIS . 5.4 m-85 -80.41 -18.66 48.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.091 . . . . 0.0 110.912 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.44 ' CB ' ' O ' ' A' ' 28' ' ' THR . 1.1 mtpt -49.43 -23.87 1.73 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.423 1.077 . . . . 0.0 109.277 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 34.1 mtpt -82.22 -35.35 28.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.316 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.467 ' N ' ' O ' ' A' ' 31' ' ' PHE . 95.1 m-70 -87.58 -128.38 0.05 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.505 1.128 . . . . 0.0 109.603 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.531 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -120.41 48.16 0.97 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.538 1.149 . . . . 0.0 110.969 -179.935 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' ILE . . . . . 0.537 ' O ' ' N ' ' A' ' 40' ' ' ALA . 0.3 OUTLIER -29.74 -47.22 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.503 0.766 . . . . 0.0 109.298 179.942 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.508 ' O ' ' CB ' ' A' ' 40' ' ' ALA . 2.6 mt-10 -34.67 -66.36 0.18 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.455 1.097 . . . . 0.0 110.362 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 26.9 tttt -48.76 -68.63 0.16 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.454 HG12 ' CG2' ' A' ' 43' ' ' VAL . 42.6 t -44.83 -30.86 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.565 1.165 . . . . 0.0 109.293 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.537 ' N ' ' O ' ' A' ' 36' ' ' ILE . . . -60.34 -51.96 67.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.563 1.164 . . . . 0.0 109.341 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 16.2 tt0 -60.83 -47.69 85.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.436 1.085 . . . . 0.0 110.316 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 7.5 tp60 -62.63 -45.1 94.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.147 . . . . 0.0 110.363 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . 0.454 ' CG2' HG12 ' A' ' 39' ' ' VAL . 11.2 t -65.67 -34.13 68.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.56 1.163 . . . . 0.0 109.313 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -62.94 -43.72 98.02 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.449 1.093 . . . . 0.0 111.041 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 3.3 mttm -78.08 -23.02 48.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 179.935 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -79.95 -49.73 11.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.432 1.083 . . . . 0.0 109.273 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . 0.443 ' OD2' ' N ' ' A' ' 52' ' ' GLY . 59.0 t0 -107.23 58.9 0.62 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -100.36 -41.41 7.05 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -54.0 -20.03 5.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.277 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -153.24 -124.23 0.99 Allowed Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.425 1.078 . . . . 0.0 110.978 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 7.0 t70 177.83 57.1 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.591 0.818 . . . . 0.0 109.263 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . 0.443 ' N ' ' OD2' ' A' ' 47' ' ' ASP . . . -105.73 -147.92 16.05 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.47 1.106 . . . . 0.0 110.983 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' TYR . . . . . 0.583 ' CD2' ' HG3' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -125.41 167.7 14.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 0.767 . . . . 0.0 110.995 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . 0.577 HG21 ' CE1' ' A' ' 59' ' ' PHE . 0.7 OUTLIER -98.16 101.85 12.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 0.0 109.28 -179.943 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.489 ' O ' ' N ' ' A' ' 58' ' ' GLU . 26.1 p -96.47 135.96 37.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 0.0 110.382 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.431 ' C ' ' O ' ' A' ' 55' ' ' THR . 1.1 tt -37.92 -43.37 0.69 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.412 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 14.4 pt-20 -57.66 -49.43 76.52 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.562 1.163 . . . . 0.0 110.284 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.489 ' N ' ' O ' ' A' ' 55' ' ' THR . 2.9 tt0 -76.51 -45.56 30.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 110.3 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.577 ' CE1' HG21 ' A' ' 54' ' ' ILE . 0.5 OUTLIER -48.48 -42.02 31.54 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.539 1.149 . . . . 0.0 110.999 -179.941 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.453 ' O ' ' N ' ' A' ' 63' ' ' SER . 3.8 tt -79.54 -62.87 1.56 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 109.256 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -46.07 -28.64 1.24 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.292 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' PHE . . . . . 0.482 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 42.3 t80 -79.98 -34.09 38.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.126 . . . . 0.0 111.022 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' SER . . . . . 0.453 ' N ' ' O ' ' A' ' 60' ' ' LEU . 36.3 t -71.75 -49.95 34.4 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.476 1.11 . . . . 0.0 109.974 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 109.364 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 28.9 t . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.013 -0.366 . . . . 0.0 110.013 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -56.17 -35.27 67.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.346 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . 0.51 ' O ' ' CD ' ' A' ' 4' ' ' LYS . 5.5 t0 -76.15 52.5 0.74 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 109.276 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.51 ' CD ' ' O ' ' A' ' 3' ' ' ASP . 4.1 tptt 173.59 -32.96 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.41 1.069 . . . . 0.0 109.318 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.472 ' O ' ' CG2' ' A' ' 9' ' ' VAL . 0.1 OUTLIER -40.56 -35.02 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 109.341 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -70.38 -62.67 3.57 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.543 1.152 . . . . 0.0 111.038 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mp -52.96 -33.6 51.89 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.448 0.734 . . . . 0.0 109.336 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.14 -41.08 74.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . 0.472 ' CG2' ' O ' ' A' ' 5' ' ' ILE . 21.7 t -56.17 -52.18 54.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 109.325 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.473 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.2 OUTLIER -62.43 -50.33 71.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.286 -179.977 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . 0.648 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.0 OUTLIER -56.45 -53.33 58.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 110.987 -179.966 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.32 -33.99 66.12 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.122 . . . . 0.0 109.255 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.7 tt -80.02 -28.42 39.39 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' MET . . . . . 0.575 ' HE1' ' CZ ' ' A' ' 31' ' ' PHE . 20.0 mtt -70.11 -49.29 52.23 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.486 1.116 . . . . 0.0 110.954 -179.937 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 7.5 t0 -48.12 93.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.413 1.071 . . . . 0.0 109.305 -179.927 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.472 ' N ' ' O ' ' A' ' 14' ' ' MET . 11.2 p -115.95 -35.37 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 109.32 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . 0.406 ' C ' ' O ' ' A' ' 16' ' ' VAL . 5.6 t0 -39.95 -48.07 2.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.122 . . . . 0.0 109.345 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 112.63 89.59 1.83 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.535 1.147 . . . . 0.0 111.011 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 7.3 m-20 -168.01 -48.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 0.785 . . . . 0.0 109.329 -179.929 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . 0.405 ' O ' ' OH ' ' A' ' 11' ' ' TYR . . . 111.5 -22.01 20.59 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.487 1.117 . . . . 0.0 111.093 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.571 ' HB3' ' CD1' ' A' ' 53' ' ' TYR . 0.2 OUTLIER -97.23 152.68 18.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 0.783 . . . . 0.0 109.315 179.961 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.523 HD21 ' CG ' ' A' ' 11' ' ' TYR . 7.4 tp -95.36 92.65 6.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.41 HG23 ' HB3' ' A' ' 53' ' ' TYR . 0.9 OUTLIER -91.81 162.79 14.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.14 . . . . 0.0 110.395 179.971 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.1 OUTLIER -59.24 -63.19 1.39 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.288 -179.968 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -40.38 -56.16 2.07 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.418 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 62.0 tt0 -60.97 -34.07 74.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.281 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.58 HG12 ' CD1' ' A' ' 31' ' ' PHE . 0.9 OUTLIER -71.33 -71.22 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.524 1.14 . . . . 0.0 109.315 -179.991 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' THR . . . . . 0.503 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 4.4 m -38.11 -39.13 0.38 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 110.356 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -64.45 -65.31 0.69 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 109.955 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . 0.536 ' CE2' ' O ' ' A' ' 14' ' ' MET . 0.7 OUTLIER -60.74 -33.22 72.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.452 1.095 . . . . 0.0 110.978 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . 0.58 ' CD1' HG12 ' A' ' 27' ' ' VAL . 24.1 m-85 -81.23 -19.51 43.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 111.0 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.477 ' N ' ' O ' ' A' ' 28' ' ' THR . 0.0 OUTLIER -40.02 -31.42 0.12 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.556 1.16 . . . . 0.0 109.307 -179.946 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.43 ' HG3' ' N ' ' A' ' 34' ' ' HIS . 2.0 ptmt -88.77 -45.23 9.94 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.411 1.069 . . . . 0.0 109.294 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.431 ' N ' ' O ' ' A' ' 31' ' ' PHE . 30.5 m170 -61.42 -122.46 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.606 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.486 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -117.94 45.47 1.26 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.522 1.139 . . . . 0.0 111.004 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' ILE . . . . . 0.513 ' O ' ' CB ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -35.53 -33.95 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.462 0.742 . . . . 0.0 109.273 -179.942 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.486 ' N ' ' O ' ' A' ' 35' ' ' GLY . 9.3 mt-10 -65.67 -71.16 0.2 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 0.0 110.27 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.72 -34.21 64.92 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.328 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.459 HG13 ' CE2' ' A' ' 31' ' ' PHE . 28.5 t -72.18 -37.74 60.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.087 . . . . 0.0 109.315 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.513 ' CB ' ' O ' ' A' ' 36' ' ' ILE . . . -57.44 -42.59 82.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.265 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -70.22 -48.8 55.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 110.36 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 23.8 mm-40 -62.57 -37.74 87.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.297 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 16.0 t -67.79 -47.39 79.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 2.1 ttm -56.54 -38.47 71.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 110.994 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.2 mtmm -80.16 -23.74 40.88 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.324 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -78.07 -48.84 15.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.307 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 5.2 t0 -86.35 48.04 1.56 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.516 1.135 . . . . 0.0 109.261 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -98.76 81.44 2.66 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.533 1.146 . . . . 0.0 109.302 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 2.2 t30 -171.26 -41.11 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 109.281 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . 0.441 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . -158.0 -87.46 0.06 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.453 1.096 . . . . 0.0 110.993 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . 0.441 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 0.1 OUTLIER 161.08 75.96 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.505 0.767 . . . . 0.0 109.261 -179.939 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -124.53 -146.13 6.81 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.443 1.089 . . . . 0.0 111.013 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' TYR . . . . . 0.571 ' CD1' ' HB3' ' A' ' 21' ' ' LYS . 0.1 OUTLIER -132.97 168.12 19.03 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.506 0.768 . . . . 0.0 110.991 -179.996 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . 0.564 HG23 ' CE1' ' A' ' 59' ' ' PHE . 0.7 OUTLIER -97.96 103.31 14.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.472 1.108 . . . . 0.0 109.378 179.955 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.493 ' O ' ' N ' ' A' ' 58' ' ' GLU . 2.3 p -94.64 134.24 37.43 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.525 1.141 . . . . 0.0 110.404 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.417 ' C ' ' O ' ' A' ' 55' ' ' THR . 0.3 OUTLIER -38.74 -46.98 1.32 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.105 . . . . 0.0 109.361 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.482 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 13.5 pt-20 -54.95 -46.58 75.03 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.47 1.106 . . . . 0.0 110.318 179.928 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.493 ' N ' ' O ' ' A' ' 55' ' ' THR . 23.7 tt0 -75.82 -40.09 55.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.415 1.072 . . . . 0.0 110.281 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.564 ' CE1' HG23 ' A' ' 54' ' ' ILE . 0.2 OUTLIER -52.05 -43.66 63.9 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.598 1.186 . . . . 0.0 110.993 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.434 ' O ' ' N ' ' A' ' 63' ' ' SER . 1.6 mt -80.22 -58.18 3.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.583 1.177 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 3.4 tp10 -46.83 -37.22 8.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 110.286 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' PHE . . . . . 0.454 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 64.6 t80 -66.97 -31.6 72.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 0.0 110.958 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' SER . . . . . 0.434 ' N ' ' O ' ' A' ' 60' ' ' LEU . 9.8 m -80.33 -35.49 35.51 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.474 1.108 . . . . 0.0 110.031 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 1.2 tt . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.322 179.983 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' SER . . . . . 0.432 ' C ' ' N ' ' A' ' 3' ' ' ASP . 26.9 t . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.994 -0.373 . . . . 0.0 109.994 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 10.9 m-20 -43.73 -27.42 0.32 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.555 1.159 . . . . 0.0 109.331 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . 0.432 ' N ' ' C ' ' A' ' 1' ' ' SER . 7.6 m-20 -44.04 -38.68 3.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.55 1.156 . . . . 0.0 109.257 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.492 ' O ' ' CB ' ' A' ' 8' ' ' LYS . 0.8 OUTLIER -160.27 30.88 0.17 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 109.236 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.487 ' O ' ' CG2' ' A' ' 9' ' ' VAL . 0.1 OUTLIER -62.93 -28.94 45.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 109.279 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -69.7 -70.48 1.16 Allowed Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.494 1.122 . . . . 0.0 111.02 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -54.02 -39.43 66.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 0.76 . . . . 0.0 109.312 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.492 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.0 OUTLIER -60.08 -48.38 81.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 0.0 109.257 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . 0.487 ' CG2' ' O ' ' A' ' 5' ' ' ILE . 2.8 t -52.56 -54.62 14.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.155 . . . . 0.0 109.291 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.43 ' O ' ' N ' ' A' ' 13' ' ' LEU . 1.7 mp -56.53 -64.97 0.69 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 109.341 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . 0.646 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.0 OUTLIER -43.84 -50.6 7.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.996 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.508 ' C ' ' CD ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -59.31 -34.09 71.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 109.273 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.43 ' N ' ' O ' ' A' ' 10' ' ' LEU . 0.1 OUTLIER -71.89 -69.73 0.37 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.511 1.132 . . . . 0.0 109.31 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' MET . . . . . 0.461 ' O ' ' N ' ' A' ' 16' ' ' VAL . 21.4 ptp -48.98 -43.64 40.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 111.037 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 32.2 t0 -41.6 96.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.356 179.939 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.48 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 36.9 t -110.77 -68.99 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.515 1.135 . . . . 0.0 109.361 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . 0.43 ' O ' ' CG ' ' A' ' 19' ' ' ASP . 0.0 OUTLIER -47.43 -61.22 2.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 179.975 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.411 ' N ' ' OD1' ' A' ' 17' ' ' ASP . . . -57.27 -34.55 67.77 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.476 1.11 . . . . 0.0 111.031 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' ASP . . . . . 0.43 ' CG ' ' O ' ' A' ' 17' ' ' ASP . 0.0 OUTLIER 48.51 24.21 0.72 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 0.766 . . . . 0.0 109.261 179.962 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -176.16 -66.49 0.06 OUTLIER Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.544 1.153 . . . . 0.0 110.958 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.573 ' HG3' ' CD2' ' A' ' 53' ' ' TYR . 0.0 OUTLIER -96.96 151.42 19.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 0.775 . . . . 0.0 109.299 179.974 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.541 ' CD2' ' CD1' ' A' ' 11' ' ' TYR . 6.5 tp -95.46 92.62 6.76 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 0.0 109.335 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 1.3 p -91.9 162.23 14.5 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.139 . . . . 0.0 110.388 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.419 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -55.33 -66.84 0.34 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.267 179.955 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 10.0 tt0 -39.95 -49.27 2.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.251 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.48 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 5.6 tt0 -62.05 -42.13 98.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.096 . . . . 0.0 110.324 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.573 HG13 ' CD2' ' A' ' 31' ' ' PHE . 1.0 OUTLIER -65.71 -70.83 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.261 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' THR . . . . . 0.511 ' O ' ' CB ' ' A' ' 32' ' ' LYS . 43.9 m -44.12 -32.17 1.14 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.487 1.117 . . . . 0.0 110.417 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 13.9 t -65.81 -56.19 13.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 0.0 109.981 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . 0.456 ' CZ ' ' HA ' ' A' ' 14' ' ' MET . 6.4 t80 -75.84 -33.86 60.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 110.961 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . 0.574 ' CE1' HG11 ' A' ' 39' ' ' VAL . 28.3 m-85 -80.04 -19.71 47.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.945 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 28' ' ' THR . 1.4 mttp -40.79 -29.55 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.586 1.179 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.446 ' N ' ' C ' ' A' ' 31' ' ' PHE . 0.5 OUTLIER -92.64 -41.5 10.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 109.347 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.464 ' N ' ' O ' ' A' ' 31' ' ' PHE . 8.2 m170 -66.15 -126.78 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.534 1.146 . . . . 0.0 109.66 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.476 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -108.42 43.16 1.76 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.434 1.084 . . . . 0.0 111.042 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' ILE . . . . . 0.506 ' O ' ' CB ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -35.67 -33.96 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.512 0.771 . . . . 0.0 109.344 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.476 ' N ' ' O ' ' A' ' 35' ' ' GLY . 4.7 mt-10 -65.46 -70.78 0.22 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.59 1.181 . . . . 0.0 110.289 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 12.7 tptt -56.86 -34.21 67.59 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.537 1.148 . . . . 0.0 109.324 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.574 HG11 ' CE1' ' A' ' 31' ' ' PHE . 66.2 t -69.86 -44.24 79.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.506 ' CB ' ' O ' ' A' ' 36' ' ' ILE . . . -54.08 -39.22 66.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 12.4 tt0 -71.02 -47.58 57.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 110.308 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 4.4 mm100 -63.42 -48.92 75.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 0.0 110.289 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . 0.472 ' CG1' HG13 ' A' ' 39' ' ' VAL . 8.5 m -62.55 -35.49 70.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.378 1.049 . . . . 0.0 109.303 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 6.4 mtt -61.68 -43.67 98.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 0.0 111.006 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 13.0 mttm -78.71 -20.2 50.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.251 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -77.98 -51.83 9.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.086 . . . . 0.0 109.343 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 5.0 t0 -84.41 51.63 2.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.266 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -89.14 47.31 1.48 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.39 1.057 . . . . 0.0 109.302 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 7.0 t-20 -119.03 -40.43 2.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.362 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . 0.402 ' C ' ' OD1' ' A' ' 51' ' ' ASP . . . 172.76 -58.39 0.15 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.498 1.124 . . . . 0.0 110.996 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . 0.402 ' OD1' ' C ' ' A' ' 50' ' ' GLY . 3.5 p-10 165.85 67.34 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 0.754 . . . . 0.0 109.295 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -111.77 -144.1 9.42 Favored Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.476 1.11 . . . . 0.0 110.976 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' TYR . . . . . 0.573 ' CD2' ' HG3' ' A' ' 21' ' ' LYS . 0.3 OUTLIER -145.31 166.81 24.47 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.465 0.744 . . . . 0.0 110.97 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . 0.582 HG21 ' CE1' ' A' ' 59' ' ' PHE . 0.8 OUTLIER -98.87 101.94 12.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.562 1.164 . . . . 0.0 109.273 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.477 ' O ' ' N ' ' A' ' 58' ' ' GLU . 22.2 p -96.11 144.09 26.66 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.494 1.121 . . . . 0.0 110.426 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -41.0 -40.9 1.53 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 -179.902 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.443 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 13.4 pt-20 -63.87 -45.1 90.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.114 . . . . 0.0 110.249 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.477 ' N ' ' O ' ' A' ' 55' ' ' THR . 11.8 tt0 -75.29 -32.02 60.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.152 . . . . 0.0 110.274 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.582 ' CE1' HG21 ' A' ' 54' ' ' ILE . 0.2 OUTLIER -64.78 -38.3 90.53 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.533 1.146 . . . . 0.0 110.979 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 4.8 mt -80.42 -38.57 29.92 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -59.61 -36.11 75.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 110.323 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -80.32 -41.33 25.03 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 111.034 179.937 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 78.6 p -62.91 -25.22 68.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 110.014 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.456 1.098 . . . . 0.0 109.337 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' SER . . . . . 0.452 ' C ' ' N ' ' A' ' 3' ' ' ASP . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.009 -0.367 . . . . 0.0 110.009 . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . 0.445 ' HA ' ' CG2' ' A' ' 5' ' ' ILE . 49.3 m-20 -40.26 -29.07 0.07 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 109.295 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . 0.452 ' N ' ' C ' ' A' ' 1' ' ' SER . 0.7 OUTLIER -47.4 -57.72 4.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.408 1.068 . . . . 0.0 109.272 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.9 ttpt -129.98 30.77 4.78 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.523 1.139 . . . . 0.0 109.283 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.49 ' O ' ' CG2' ' A' ' 9' ' ' VAL . 0.2 OUTLIER -64.1 -36.18 76.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 109.287 -179.967 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -61.15 -61.42 6.95 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.438 1.086 . . . . 0.0 111.011 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.408 ' O ' ' HB3' ' A' ' 11' ' ' TYR . 1.1 mp -55.42 -36.44 66.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 0.76 . . . . 0.0 109.249 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 14.3 ttmt -65.54 -38.43 89.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . 0.49 ' CG2' ' O ' ' A' ' 5' ' ' ILE . 74.5 t -60.07 -58.93 5.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.581 1.176 . . . . 0.0 109.216 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -51.84 -57.39 9.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . 0.631 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.0 OUTLIER -55.11 -49.28 72.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 110.998 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.93 -34.42 67.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.465 1.103 . . . . 0.0 109.353 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -80.81 -25.59 37.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.541 1.151 . . . . 0.0 109.342 179.928 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' MET . . . . . 0.546 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 0.3 OUTLIER -72.03 -45.83 59.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.46 1.1 . . . . 0.0 110.972 179.956 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 6.3 t70 -48.21 94.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.437 1.085 . . . . 0.0 109.25 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.463 ' N ' ' O ' ' A' ' 14' ' ' MET . 3.7 t -111.95 -26.67 3.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.434 1.084 . . . . 0.0 109.257 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . 0.435 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 14.1 t0 -41.09 -81.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.279 -179.915 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 149.58 68.55 0.01 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.518 1.136 . . . . 0.0 110.985 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -161.78 -44.24 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 0.764 . . . . 0.0 109.339 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 110.64 -7.56 29.95 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.496 1.123 . . . . 0.0 110.973 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.558 ' HG3' ' CD2' ' A' ' 53' ' ' TYR . 0.0 OUTLIER -97.51 148.8 22.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 0.77 . . . . 0.0 109.346 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.608 ' CD2' ' CD1' ' A' ' 11' ' ' TYR . 6.0 tp -95.85 91.37 6.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -93.03 162.08 14.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 110.389 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.456 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.0 OUTLIER -56.89 -66.22 0.48 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.234 -179.95 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 11.3 tt0 -39.95 -51.45 2.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.435 ' OE2' ' N ' ' A' ' 17' ' ' ASP . 68.4 tt0 -64.52 -37.31 87.11 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.512 1.132 . . . . 0.0 110.271 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.58 HG12 ' CD1' ' A' ' 31' ' ' PHE . 0.9 OUTLIER -70.32 -70.7 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.099 . . . . 0.0 109.319 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' THR . . . . . 0.504 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 1.2 m -41.86 -38.55 1.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.594 1.184 . . . . 0.0 110.381 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 21.4 t -61.87 -57.39 11.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.037 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . 0.492 ' CD1' ' HG3' ' A' ' 14' ' ' MET . 2.9 t80 -71.34 -33.52 69.68 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 110.941 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . 0.58 ' CD1' HG12 ' A' ' 27' ' ' VAL . 17.4 m-85 -77.73 -18.64 56.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 110.953 -179.949 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.457 ' N ' ' O ' ' A' ' 28' ' ' THR . 3.6 ttmt -48.94 -33.32 10.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 17.9 mttt -70.42 -33.89 71.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.448 1.092 . . . . 0.0 109.319 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.463 ' N ' ' O ' ' A' ' 31' ' ' PHE . 15.6 m170 -89.36 -137.32 0.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.448 1.093 . . . . 0.0 109.583 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.541 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -112.66 48.6 0.92 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.481 1.113 . . . . 0.0 110.97 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' ILE . . . . . 0.541 ' C ' ' O ' ' A' ' 35' ' ' GLY . 2.0 tp -29.18 -45.4 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.565 0.803 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.494 ' C ' ' O ' ' A' ' 36' ' ' ILE . 42.3 mt-10 -30.88 -70.38 0.06 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.501 1.125 . . . . 0.0 110.292 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.439 ' O ' ' N ' ' A' ' 41' ' ' GLU . 0.0 OUTLIER -52.06 -67.14 0.28 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.517 1.135 . . . . 0.0 109.284 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.455 ' O ' ' N ' ' A' ' 43' ' ' VAL . 25.1 t -41.12 -33.9 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.555 0 O-C-N 124.522 1.139 . . . . 0.0 109.342 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.536 ' N ' ' O ' ' A' ' 36' ' ' ILE . . . -61.24 -52.11 66.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.452 1.095 . . . . 0.0 109.318 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . 0.439 ' N ' ' O ' ' A' ' 38' ' ' LYS . 6.3 tt0 -58.11 -45.93 86.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 0.0 110.303 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -69.15 -36.75 77.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 110.314 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . 0.455 ' N ' ' O ' ' A' ' 39' ' ' VAL . 7.2 t -70.74 -39.12 75.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 109.29 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 5.9 ttp -63.48 -42.51 98.58 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.53 1.144 . . . . 0.0 111.045 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 13.4 mmtt -79.88 -22.46 42.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.273 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -80.28 -50.15 10.6 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.489 1.118 . . . . 0.0 109.274 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 9.7 t0 -86.59 50.57 2.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.275 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -92.58 38.04 1.01 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -107.0 -23.73 12.23 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . 0.488 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . 159.39 -57.58 0.33 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.532 1.145 . . . . 0.0 111.02 179.93 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . 0.488 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 6.3 m-20 157.23 69.81 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.548 0.793 . . . . 0.0 109.386 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -114.72 -145.01 8.67 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.447 1.092 . . . . 0.0 110.999 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' TYR . . . . . 0.558 ' CD2' ' HG3' ' A' ' 21' ' ' LYS . 0.4 OUTLIER -141.97 167.4 22.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.434 0.726 . . . . 0.0 111.019 -179.976 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . 0.592 HG22 ' CD1' ' A' ' 59' ' ' PHE . 0.8 OUTLIER -98.17 102.07 12.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 109.32 179.98 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.474 ' CG2' ' CD1' ' A' ' 53' ' ' TYR . 65.6 p -95.66 143.22 27.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.567 1.167 . . . . 0.0 110.406 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.435 ' C ' ' O ' ' A' ' 55' ' ' THR . 1.9 pp -37.56 -40.33 0.38 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 109.348 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.429 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 12.2 pt-20 -67.28 -51.35 53.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 110.273 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.457 ' N ' ' O ' ' A' ' 55' ' ' THR . 0.6 OUTLIER -66.8 -37.93 85.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.464 1.103 . . . . 0.0 110.269 -179.973 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.592 ' CD1' HG22 ' A' ' 54' ' ' ILE . 0.4 OUTLIER -60.5 -44.45 95.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.492 1.12 . . . . 0.0 110.959 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.421 ' O ' ' N ' ' A' ' 63' ' ' SER . 0.3 OUTLIER -68.56 -67.18 0.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.945 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -40.75 -37.33 0.74 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 110.258 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -53.85 -42.69 68.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.96 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' SER . . . . . 0.421 ' N ' ' O ' ' A' ' 60' ' ' LEU . 70.9 p -78.68 -28.76 45.32 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 0.0 110.009 -179.925 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 4.9 tt . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 109.313 -179.999 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' SER . . . . . 0.481 ' O ' ' N ' ' A' ' 5' ' ' ILE . 7.3 t . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.982 -0.377 . . . . 0.0 109.982 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . 0.459 ' O ' ' CG1' ' A' ' 5' ' ' ILE . 42.6 m-20 -47.14 -75.13 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.464 1.103 . . . . 0.0 109.284 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -62.57 -25.02 67.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.402 1.064 . . . . 0.0 109.275 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.425 ' O ' ' C ' ' A' ' 5' ' ' ILE . 0.0 OUTLIER -73.79 -11.8 60.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 109.265 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.481 ' N ' ' O ' ' A' ' 1' ' ' SER . 18.5 mt -38.89 -61.16 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.44 ' O ' ' N ' ' A' ' 9' ' ' VAL . . . -38.18 -69.49 0.35 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.58 1.175 . . . . 0.0 110.939 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.2 mp -44.0 -39.8 4.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 0.775 . . . . 0.0 109.271 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.75 -42.03 78.11 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 -179.938 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . 0.44 ' N ' ' O ' ' A' ' 6' ' ' GLY . 98.2 t -52.43 -62.17 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 O-C-N 124.466 1.104 . . . . 0.0 109.339 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.435 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.6 OUTLIER -52.97 -58.96 5.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.277 179.974 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . 0.653 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.1 OUTLIER -48.99 -57.52 6.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 110.976 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.67 -31.71 38.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.594 1.184 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 6.9 tt -80.31 -29.22 38.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.452 1.095 . . . . 0.0 109.262 -179.935 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' MET . . . . . 0.54 ' HE2' ' CZ ' ' A' ' 31' ' ' PHE . 6.7 mtt -70.22 -48.22 58.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 110.988 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.427 ' C ' ' O ' ' A' ' 14' ' ' MET . 3.3 t0 -38.23 99.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 109.302 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.441 ' N ' ' O ' ' A' ' 14' ' ' MET . 2.5 p -129.06 87.16 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -168.11 -68.57 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.463 1.102 . . . . 0.0 109.411 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 142.35 46.88 0.05 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.472 1.107 . . . . 0.0 111.061 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' ASP . . . . . 0.413 ' CB ' ' HD3' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -137.33 -47.04 0.57 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 0.771 . . . . 0.0 109.296 -179.951 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 102.99 0.24 48.26 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.479 1.112 . . . . 0.0 111.057 -179.902 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.43 ' HG3' ' CD2' ' A' ' 53' ' ' TYR . 4.0 pttt -98.47 152.32 19.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 0.792 . . . . 0.0 109.344 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.49 ' CD2' ' CD1' ' A' ' 11' ' ' TYR . 6.5 tp -96.4 90.65 5.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 1.8 p -93.03 159.69 15.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 110.327 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -59.54 -44.86 93.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.561 1.163 . . . . 0.0 109.339 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -52.58 -61.54 2.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.259 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 22.2 mt-10 -59.9 -30.42 69.01 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.513 1.133 . . . . 0.0 110.274 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.564 HG13 ' CD2' ' A' ' 31' ' ' PHE . 0.9 OUTLIER -69.28 -71.71 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.525 1.141 . . . . 0.0 109.288 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' THR . . . . . 0.518 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 54.4 m -43.63 -32.84 1.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 110.41 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.92 -55.52 14.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 110.025 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 8.3 t80 -74.54 -34.07 62.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.927 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . 0.584 ' CD1' HG11 ' A' ' 39' ' ' VAL . 28.9 m-85 -79.79 -19.3 48.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.11 . . . . 0.0 110.994 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.458 ' HA ' ' CG2' ' A' ' 36' ' ' ILE . 0.1 OUTLIER -42.45 -28.09 0.19 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.154 . . . . 0.0 109.304 179.946 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.44 ' N ' ' C ' ' A' ' 31' ' ' PHE . 1.7 tmtp? -91.07 -40.52 11.57 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.464 ' N ' ' O ' ' A' ' 31' ' ' PHE . 49.6 m80 -70.33 -126.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 0.0 109.659 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.47 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -109.79 43.53 1.7 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.538 1.149 . . . . 0.0 111.001 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' ILE . . . . . 0.525 ' O ' ' CB ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -36.36 -33.77 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.458 0.74 . . . . 0.0 109.324 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.47 ' N ' ' O ' ' A' ' 35' ' ' GLY . 1.5 tt0 -65.43 -70.03 0.26 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 110.239 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.44 -34.48 69.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.337 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.584 HG11 ' CD1' ' A' ' 31' ' ' PHE . 73.0 t -71.45 -35.08 55.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.472 1.108 . . . . 0.0 109.308 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.525 ' CB ' ' O ' ' A' ' 36' ' ' ILE . . . -61.84 -43.72 98.27 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.562 1.164 . . . . 0.0 109.336 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 38.3 tt0 -67.85 -47.22 69.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 110.342 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -66.36 -36.8 83.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.407 1.067 . . . . 0.0 110.339 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . 0.421 ' CG2' ' O ' ' A' ' 39' ' ' VAL . 19.6 t -69.74 -44.38 79.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.56 1.162 . . . . 0.0 109.233 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -59.37 -40.77 87.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.559 1.162 . . . . 0.0 111.039 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 13.5 mttt -80.55 -22.61 40.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.52 1.137 . . . . 0.0 109.326 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -75.55 -51.9 11.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.597 1.186 . . . . 0.0 109.306 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . 0.464 ' OD2' ' N ' ' A' ' 51' ' ' ASP . 20.0 t0 -51.76 -30.23 21.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.265 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 63.46 -79.21 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.423 1.077 . . . . 0.0 109.25 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . 0.442 ' N ' ' O ' ' A' ' 47' ' ' ASP . 1.5 t-20 -58.42 -29.41 66.08 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.566 1.166 . . . . 0.0 109.319 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 74.01 52.25 8.15 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.588 1.18 . . . . 0.0 110.985 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . 0.464 ' N ' ' OD2' ' A' ' 47' ' ' ASP . 4.4 t0 173.57 49.88 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.589 0.817 . . . . 0.0 109.282 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -159.38 145.34 11.28 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.545 1.153 . . . . 0.0 110.965 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' TYR . . . . . 0.47 ' CD1' ' CG2' ' A' ' 55' ' ' THR . 0.6 OUTLIER -97.85 166.68 11.35 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.525 0.779 . . . . 0.0 110.986 -179.941 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . 0.585 HG22 ' CD1' ' A' ' 59' ' ' PHE . 0.8 OUTLIER -101.57 107.77 22.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.518 1.136 . . . . 0.0 109.342 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.47 ' CG2' ' CD1' ' A' ' 53' ' ' TYR . 47.7 p -98.28 140.55 32.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 110.362 -179.913 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.406 ' C ' ' O ' ' A' ' 55' ' ' THR . 1.0 OUTLIER -39.55 -41.82 1.06 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.275 180.0 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.41 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 14.3 pt-20 -59.92 -49.65 76.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 110.346 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.443 ' N ' ' O ' ' A' ' 55' ' ' THR . 1.1 mm-40 -74.99 -45.24 43.36 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.394 1.059 . . . . 0.0 110.327 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.585 ' CD1' HG22 ' A' ' 54' ' ' ILE . 0.9 OUTLIER -50.35 -36.81 33.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 111.008 179.878 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.452 ' O ' ' N ' ' A' ' 63' ' ' SER . 7.6 tt -80.37 -63.3 1.44 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.562 1.164 . . . . 0.0 109.384 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -42.88 -36.56 1.54 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 110.281 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -76.63 -36.65 57.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.99 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' SER . . . . . 0.452 ' N ' ' O ' ' A' ' 60' ' ' LEU . 2.2 t -57.17 -49.32 76.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.586 1.179 . . . . 0.0 110.031 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.297 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 21.2 t . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.054 -0.35 . . . . 0.0 110.054 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 12.7 m-20 -68.52 -8.42 41.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 109.304 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 -83.45 -21.68 32.84 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 109.35 179.934 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.7 pttt -115.67 -10.3 11.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.275 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.471 ' CD1' HG23 ' A' ' 9' ' ' VAL . 0.4 OUTLIER -69.64 -27.67 34.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.435 1.085 . . . . 0.0 109.301 179.958 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -61.0 -65.6 3.2 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.509 1.131 . . . . 0.0 111.018 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.482 ' HB3' ' CE2' ' A' ' 59' ' ' PHE . 2.0 tp -60.48 -49.18 78.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 0.746 . . . . 0.0 109.355 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.416 ' O ' ' CB ' ' A' ' 12' ' ' LYS . 0.1 OUTLIER -50.29 -35.09 25.79 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.46 1.1 . . . . 0.0 109.303 179.979 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . 0.471 HG23 ' CD1' ' A' ' 5' ' ' ILE . 1.3 t -68.01 -63.98 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.397 1.061 . . . . 0.0 109.309 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.471 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.4 OUTLIER -49.03 -55.25 12.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.295 -179.953 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . 0.577 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.1 OUTLIER -54.72 -53.8 50.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.171 . . . . 0.0 110.98 -179.978 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.416 ' CB ' ' O ' ' A' ' 8' ' ' LYS . 0.0 OUTLIER -56.09 -34.97 66.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.298 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -80.48 -22.41 41.04 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.286 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' MET . . . . . 0.471 ' N ' ' O ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -78.46 -59.92 2.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 110.979 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.507 ' OD2' ' CA ' ' A' ' 20' ' ' GLY . 34.4 t0 -48.4 95.09 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.463 1.102 . . . . 0.0 109.333 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.567 HG21 ' CZ ' ' A' ' 30' ' ' PHE . 90.1 t -114.74 -23.86 4.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.448 1.092 . . . . 0.0 109.265 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . 0.442 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 10.8 t70 -36.87 -47.82 0.71 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 0.0 109.274 -179.95 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 110.41 43.88 1.03 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.524 1.14 . . . . 0.0 110.972 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 57.3 m-20 -121.54 -51.46 2.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 0.79 . . . . 0.0 109.314 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . 0.507 ' CA ' ' OD2' ' A' ' 15' ' ' ASP . . . 121.85 -27.76 6.11 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.555 1.159 . . . . 0.0 111.012 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.473 ' HB3' ' CG2' ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.25 152.69 18.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 0.743 . . . . 0.0 109.365 179.984 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.485 ' CB ' HG21 ' A' ' 54' ' ' ILE . 8.5 tp -95.68 91.81 6.28 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.525 1.141 . . . . 0.0 109.329 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.415 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.9 OUTLIER -92.05 162.44 14.36 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.435 1.084 . . . . 0.0 110.461 179.955 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.1 ttpt -61.22 -60.83 3.14 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -40.1 -55.77 2.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 0.0 110.332 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.442 ' OE2' ' N ' ' A' ' 17' ' ' ASP . 86.2 tt0 -63.49 -33.9 76.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.157 . . . . 0.0 110.328 179.949 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.573 HG11 ' CD2' ' A' ' 31' ' ' PHE . 0.9 OUTLIER -68.59 -70.14 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.252 -179.951 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' THR . . . . . 0.517 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 1.4 m -45.33 -31.75 1.74 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.096 . . . . 0.0 110.419 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 29.0 t -65.9 -52.52 49.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.06 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . 0.567 ' CZ ' HG21 ' A' ' 16' ' ' VAL . 0.2 OUTLIER -79.81 -32.37 40.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 111.032 179.947 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . 0.573 ' CD2' HG11 ' A' ' 27' ' ' VAL . 23.0 m-85 -80.33 -19.25 46.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.469 1.106 . . . . 0.0 111.015 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.491 ' CB ' ' O ' ' A' ' 28' ' ' THR . 0.0 OUTLIER -44.4 -27.72 0.47 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 109.348 179.94 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.416 ' N ' ' C ' ' A' ' 31' ' ' PHE . 33.6 tttt -83.58 -42.1 17.14 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 1.155 . . . . 0.0 109.246 -179.92 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.474 ' N ' ' O ' ' A' ' 31' ' ' PHE . 43.5 m80 -73.42 -129.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.619 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.491 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -108.6 44.25 1.53 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.517 1.136 . . . . 0.0 110.956 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' ILE . . . . . 0.498 ' O ' ' CB ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -33.71 -37.46 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.496 0.762 . . . . 0.0 109.278 -180.0 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.476 ' N ' ' O ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -48.18 -71.69 0.06 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 110.33 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.57 -56.48 20.82 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.545 1.153 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.571 HG12 ' CE1' ' A' ' 31' ' ' PHE . 39.3 t -43.01 -45.72 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.1 . . . . 0.0 109.238 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 36' ' ' ILE . . . -58.62 -47.17 85.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.275 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 5.9 tt0 -66.02 -46.44 77.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 110.303 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -63.89 -44.04 94.19 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 110.272 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 4.5 t -65.38 -39.31 84.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.127 . . . . 0.0 109.372 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -60.09 -42.27 94.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.557 1.161 . . . . 0.0 110.997 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -80.58 -19.98 44.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 109.224 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.41 ' O ' ' C ' ' A' ' 47' ' ' ASP . . . -75.21 -46.89 31.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.108 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . 0.419 ' O ' ' N ' ' A' ' 49' ' ' ASN . 0.5 OUTLIER -39.62 -68.33 0.18 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.557 1.161 . . . . 0.0 109.289 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.444 ' O ' ' C ' ' A' ' 49' ' ' ASN . . . 70.43 -59.56 0.52 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.511 1.132 . . . . 0.0 109.326 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . 0.444 ' C ' ' O ' ' A' ' 48' ' ' ALA . 37.1 t-20 -37.46 -54.37 1.12 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.536 1.148 . . . . 0.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 159.69 -42.05 0.46 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.572 1.17 . . . . 0.0 110.969 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 173.32 66.88 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 0.766 . . . . 0.0 109.286 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -116.89 -145.21 8.1 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.577 1.173 . . . . 0.0 111.003 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' TYR . . . . . 0.445 ' CD1' ' HB3' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -139.9 166.79 23.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.554 0.796 . . . . 0.0 110.97 -179.935 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . 0.593 HG23 ' CE1' ' A' ' 59' ' ' PHE . 0.7 OUTLIER -98.3 102.15 13.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.461 1.101 . . . . 0.0 109.312 179.947 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.473 ' CG2' ' HB3' ' A' ' 21' ' ' LYS . 18.8 p -94.87 147.37 23.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.455 1.097 . . . . 0.0 110.408 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -43.12 -38.55 2.45 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 1.152 . . . . 0.0 109.294 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.47 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 13.3 pt-20 -67.27 -43.4 81.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 110.315 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.496 ' O ' ' CB ' ' A' ' 62' ' ' PHE . 8.6 tt0 -75.54 -29.38 59.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 110.316 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.593 ' CE1' HG23 ' A' ' 54' ' ' ILE . 0.1 OUTLIER -76.97 -28.7 55.22 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.479 1.112 . . . . 0.0 110.996 179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -79.86 -45.16 19.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.324 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -73.11 -29.27 62.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.433 1.083 . . . . 0.0 110.273 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' PHE . . . . . 0.496 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 1.4 t80 -61.38 -41.57 97.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 111.003 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -78.55 -35.0 46.69 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.442 1.088 . . . . 0.0 109.939 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 2.6 tp . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.546 1.154 . . . . 0.0 109.345 179.947 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' SER . . . . . 0.443 ' C ' ' N ' ' A' ' 3' ' ' ASP . 7.1 t . . . . . 0 N--CA 1.452 -0.348 0 N-CA-C 110.029 -0.359 . . . . 0.0 110.029 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . 0.412 ' C ' ' O ' ' A' ' 1' ' ' SER . 4.6 t0 -39.92 -29.91 0.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.566 1.166 . . . . 0.0 109.289 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . 0.443 ' N ' ' C ' ' A' ' 1' ' ' SER . 0.3 OUTLIER -45.02 -33.84 2.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 -179.992 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.0 tptt -162.75 28.88 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.31 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.498 ' O ' ' CG2' ' A' ' 9' ' ' VAL . 0.4 OUTLIER -60.84 -25.85 36.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 109.306 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -67.55 -68.71 1.57 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.404 1.065 . . . . 0.0 110.956 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 tp -50.32 -36.58 32.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 0.757 . . . . 0.0 109.259 -179.953 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 9.6 ttpt -69.16 -43.43 74.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.295 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . 0.498 ' CG2' ' O ' ' A' ' 5' ' ' ILE . 2.6 t -52.65 -62.67 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 109.236 -179.905 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.46 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.3 OUTLIER -52.63 -49.71 64.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 109.295 -179.965 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . 0.61 ' CD1' ' CD2' ' A' ' 22' ' ' LEU . 0.0 OUTLIER -55.0 -60.08 3.86 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.561 1.163 . . . . 0.0 111.028 179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.483 ' C ' ' CD ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -53.33 -33.43 53.4 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.134 . . . . 0.0 109.273 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -78.72 -24.92 44.62 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.447 1.092 . . . . 0.0 109.314 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' MET . . . . . 0.46 ' N ' ' O ' ' A' ' 10' ' ' LEU . 2.0 ttp -77.1 -56.73 4.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 111.022 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 12.5 t0 -42.88 96.62 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.457 1.098 . . . . 0.0 109.293 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.458 ' N ' ' O ' ' A' ' 14' ' ' MET . 9.3 p -114.29 -30.41 2.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . 0.44 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 7.3 t70 -40.75 -30.02 0.11 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.499 1.124 . . . . 0.0 109.337 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.433 ' N ' ' C ' ' A' ' 16' ' ' VAL . . . 86.85 67.02 1.35 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.483 1.114 . . . . 0.0 111.02 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 81.8 m-20 -139.51 -46.71 0.46 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 0.748 . . . . 0.0 109.362 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 115.39 -28.14 8.05 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.472 1.107 . . . . 0.0 111.035 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.579 ' HB3' ' CD1' ' A' ' 53' ' ' TYR . 0.0 OUTLIER -97.05 153.08 18.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 0.77 . . . . 0.0 109.325 179.954 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.61 ' CD2' ' CD1' ' A' ' 11' ' ' TYR . 6.7 tp -95.35 92.19 6.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.166 . . . . 0.0 109.318 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.404 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.9 OUTLIER -91.82 162.07 14.59 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.565 1.166 . . . . 0.0 110.406 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.479 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.1 OUTLIER -62.57 -63.15 1.31 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 179.958 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -39.19 -53.94 1.83 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 110.345 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.44 ' OE2' ' N ' ' A' ' 17' ' ' ASP . 77.0 tt0 -64.19 -35.32 80.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.095 . . . . 0.0 110.285 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.59 HG12 ' CD1' ' A' ' 31' ' ' PHE . 0.9 OUTLIER -67.4 -69.76 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' THR . . . . . 0.521 ' O ' ' CG ' ' A' ' 32' ' ' LYS . 1.6 t -45.16 -34.73 2.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.407 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 40.7 t -62.53 -51.5 67.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.987 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -80.62 -32.37 36.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 111.041 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . 0.59 ' CD1' HG12 ' A' ' 27' ' ' VAL . 15.5 m-85 -77.29 -22.3 52.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 0.0 110.965 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.521 ' CG ' ' O ' ' A' ' 28' ' ' THR . 2.1 mttp -52.62 -35.06 53.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 19.4 tttm -68.99 -30.48 68.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.314 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 33.7 m-70 -93.8 -136.3 0.19 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.55 1.156 . . . . 0.0 109.559 -179.937 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.525 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -110.44 47.37 1.05 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' ILE . . . . . 0.577 ' O ' ' N ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -30.63 -42.09 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.491 0.759 . . . . 0.0 109.328 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.506 ' O ' ' CB ' ' A' ' 40' ' ' ALA . 15.8 mt-10 -33.4 -70.13 0.08 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.574 1.171 . . . . 0.0 110.271 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.0 tptt -45.43 -55.64 5.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.424 1.077 . . . . 0.0 109.311 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.541 ' CG2' ' CE2' ' A' ' 31' ' ' PHE . 41.2 t -57.33 -29.51 33.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.128 . . . . 0.0 109.312 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.577 ' N ' ' O ' ' A' ' 36' ' ' ILE . . . -58.88 -48.78 80.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.31 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -72.26 -48.94 38.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 110.344 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.44 -54.63 44.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 110.317 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . 0.507 ' CG1' ' O ' ' A' ' 39' ' ' VAL . 2.3 p -61.95 -36.49 74.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.26 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' MET . . . . . 0.498 ' CG ' ' O ' ' A' ' 40' ' ' ALA . 3.8 mtt -53.24 -49.52 66.66 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.479 1.112 . . . . 0.0 110.989 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 11.2 mmtm -80.48 -19.74 45.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -70.4 -56.63 6.2 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.108 . . . . 0.0 109.366 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 12.2 t0 -83.32 56.62 3.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -107.92 78.84 1.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.244 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 32.3 t30 -169.19 -41.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.276 179.938 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . 0.501 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . -154.4 -85.12 0.05 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.549 1.156 . . . . 0.0 111.069 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . 0.501 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 1.8 p30 155.61 67.7 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.477 0.751 . . . . 0.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -116.25 -148.47 9.09 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.464 1.103 . . . . 0.0 110.934 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' TYR . . . . . 0.579 ' CD1' ' HB3' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -129.57 167.84 17.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.48 0.753 . . . . 0.0 111.0 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . 0.677 ' CG2' ' CD2' ' A' ' 59' ' ' PHE . 0.8 OUTLIER -98.17 102.96 14.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.425 1.078 . . . . 0.0 109.344 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.485 ' O ' ' N ' ' A' ' 58' ' ' GLU . 20.0 p -94.74 138.26 32.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 110.418 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.424 ' C ' ' O ' ' A' ' 55' ' ' THR . 0.4 OUTLIER -38.28 -44.2 0.86 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.419 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 11.6 pt-20 -58.61 -47.92 82.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.427 1.079 . . . . 0.0 110.24 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.496 ' O ' ' CB ' ' A' ' 62' ' ' PHE . 1.2 tp10 -75.17 -39.16 60.5 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.468 1.105 . . . . 0.0 110.301 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.677 ' CD2' ' CG2' ' A' ' 54' ' ' ILE . 0.2 OUTLIER -52.08 -41.45 62.4 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.472 1.107 . . . . 0.0 111.065 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 3.1 tt -80.18 -58.67 3.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.28 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 7.6 mm-40 -49.18 -32.78 10.92 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.564 1.165 . . . . 0.0 110.347 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' PHE . . . . . 0.496 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 75.6 t80 -80.02 -35.42 37.3 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 111.068 179.93 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 8.4 t -70.79 -44.91 65.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.005 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 7.6 tt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.098 . . . . 0.0 109.302 -179.989 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 12.8 t . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 110.017 -0.364 . . . . 0.0 110.017 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . 0.527 ' O ' ' CB ' ' A' ' 3' ' ' ASP . 1.1 t0 40.31 36.45 0.34 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 0.0 109.279 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . 0.527 ' CB ' ' O ' ' A' ' 2' ' ' ASP . 4.3 t0 84.91 -55.6 0.1 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 8' ' ' LYS . 0.0 OUTLIER -166.97 59.3 0.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.154 . . . . 0.0 109.314 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.506 ' O ' ' CG2' ' A' ' 9' ' ' VAL . 1.1 tt -77.04 -38.15 27.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.429 1.08 . . . . 0.0 109.31 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -63.17 -56.52 19.92 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.507 1.129 . . . . 0.0 111.06 179.943 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.423 ' CB ' ' HG3' ' A' ' 4' ' ' LYS . 4.8 tp -63.23 -45.93 89.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 0.739 . . . . 0.0 109.302 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.497 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.5 OUTLIER -58.89 -34.6 71.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.296 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . 0.506 ' CG2' ' O ' ' A' ' 5' ' ' ILE . 2.6 t -63.61 -59.52 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.275 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.426 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.2 OUTLIER -54.52 -57.13 12.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.965 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . 0.639 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.1 OUTLIER -50.8 -55.09 18.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.14 . . . . 0.0 111.003 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.1 tmtt? -53.78 -33.79 57.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.935 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -80.11 -27.27 39.19 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.526 1.141 . . . . 0.0 109.367 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' MET . . . . . 0.528 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 1.7 mmt -70.31 -47.28 61.87 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 110.968 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 10.1 t70 -44.81 95.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.348 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.471 ' N ' ' O ' ' A' ' 14' ' ' MET . 9.0 p -115.93 -34.96 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 109.341 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . 0.404 ' C ' ' O ' ' A' ' 16' ' ' VAL . 1.9 t0 -39.79 -60.18 1.04 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.281 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 123.13 79.13 0.45 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.475 1.109 . . . . 0.0 110.894 179.935 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' ASP . . . . . 0.48 ' CB ' ' HE3' ' A' ' 21' ' ' LYS . 0.5 OUTLIER -162.16 -45.85 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 0.78 . . . . 0.0 109.215 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 114.15 -18.3 18.72 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.45 1.094 . . . . 0.0 111.017 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.582 ' HG3' ' CD2' ' A' ' 53' ' ' TYR . 0.0 OUTLIER -97.59 154.56 17.46 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.507 0.769 . . . . 0.0 109.284 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.49 HD23 ' CG ' ' A' ' 11' ' ' TYR . 7.3 tp -95.76 90.86 5.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 1.5 p -93.03 161.54 14.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 110.361 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.1 ttpm? -58.8 -65.77 0.61 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.549 1.155 . . . . 0.0 109.282 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -39.89 -53.98 2.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.129 . . . . 0.0 110.258 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.454 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 65.7 tt0 -62.32 -36.4 82.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.113 . . . . 0.0 110.299 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.573 HG13 ' CD1' ' A' ' 31' ' ' PHE . 1.2 t -68.09 -70.6 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.14 . . . . 0.0 109.315 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' THR . . . . . 0.466 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 19.7 m -42.95 -33.54 0.81 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.487 1.117 . . . . 0.0 110.413 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 23.2 t -64.23 -57.92 8.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 109.958 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -73.95 -31.83 63.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.408 1.068 . . . . 0.0 111.003 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . 0.586 ' CE2' HG23 ' A' ' 39' ' ' VAL . 22.5 m-85 -80.14 -18.24 50.33 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 0.0 111.009 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 28' ' ' THR . 0.1 OUTLIER -39.14 -30.87 0.06 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 0.0 109.237 -179.988 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 31' ' ' PHE . 0.0 OUTLIER -92.09 -42.3 10.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.477 ' N ' ' O ' ' A' ' 31' ' ' PHE . 16.7 m-70 -65.81 -124.85 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.574 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.501 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -109.82 43.84 1.63 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.525 1.14 . . . . 0.0 110.979 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' ILE . . . . . 0.541 ' O ' ' CB ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -35.93 -32.81 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.472 0.748 . . . . 0.0 109.317 179.913 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.501 ' N ' ' O ' ' A' ' 35' ' ' GLY . 32.7 mt-10 -75.6 -64.53 1.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 110.345 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -53.53 -41.91 66.87 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.586 HG23 ' CE2' ' A' ' 31' ' ' PHE . 1.4 p -68.96 -41.29 81.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 109.246 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.541 ' CB ' ' O ' ' A' ' 36' ' ' ILE . . . -51.8 -37.6 52.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.561 1.163 . . . . 0.0 109.28 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 7.6 tt0 -76.75 -43.91 35.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 110.304 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 87.3 mt-30 -63.34 -45.74 89.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.574 1.171 . . . . 0.0 110.301 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . 0.471 HG23 ' O ' ' A' ' 40' ' ' ALA . 26.8 m -63.75 -42.26 95.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.354 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' MET . . . . . 0.413 ' SD ' ' O ' ' A' ' 40' ' ' ALA . 0.2 OUTLIER -54.91 -46.34 74.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.099 . . . . 0.0 111.042 179.937 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 38.3 mttt -78.66 -19.78 51.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 109.282 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -77.55 -52.29 9.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.269 -179.939 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . 0.447 ' OD2' ' N ' ' A' ' 51' ' ' ASP . 4.0 t0 -59.5 -36.35 75.88 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.503 1.127 . . . . 0.0 109.273 -179.952 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 67.59 -75.2 0.06 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.547 1.155 . . . . 0.0 109.262 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . 0.412 ' N ' ' O ' ' A' ' 47' ' ' ASP . 0.8 OUTLIER -64.62 -32.46 74.13 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.463 1.102 . . . . 0.0 109.33 -179.943 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 78.35 61.41 2.48 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.485 1.115 . . . . 0.0 110.995 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . 0.447 ' N ' ' OD2' ' A' ' 47' ' ' ASP . 25.3 t0 172.2 50.28 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 0.792 . . . . 0.0 109.261 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -162.12 144.22 9.51 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.479 1.112 . . . . 0.0 111.018 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' TYR . . . . . 0.582 ' CD2' ' HG3' ' A' ' 21' ' ' LYS . 0.5 OUTLIER -98.42 166.96 11.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.568 0.805 . . . . 0.0 110.931 -179.945 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . 0.582 HG23 ' CE1' ' A' ' 59' ' ' PHE . 0.8 OUTLIER -101.63 107.79 22.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 109.335 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.46 ' CG2' ' CD1' ' A' ' 53' ' ' TYR . 42.9 p -98.39 144.37 27.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 110.365 -179.952 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 3.6 pp -40.25 -40.23 1.09 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.255 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.446 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 12.0 pt-20 -65.42 -47.33 76.6 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.538 1.149 . . . . 0.0 110.212 -179.918 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.485 ' O ' ' CB ' ' A' ' 62' ' ' PHE . 3.7 tt0 -72.4 -34.16 67.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 110.23 -179.923 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.582 ' CE1' HG23 ' A' ' 54' ' ' ILE . 0.3 OUTLIER -65.48 -35.09 79.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 110.999 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.416 ' O ' ' N ' ' A' ' 63' ' ' SER . 0.3 OUTLIER -79.92 -65.39 1.01 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.473 1.108 . . . . 0.0 109.312 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 29.0 tt0 -43.96 -36.93 2.66 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.573 1.171 . . . . 0.0 110.288 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' PHE . . . . . 0.485 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 40.2 t80 -68.28 -38.89 82.15 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.502 1.126 . . . . 0.0 110.973 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' SER . . . . . 0.416 ' N ' ' O ' ' A' ' 60' ' ' LEU . 4.9 m -76.1 -25.46 55.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.426 1.078 . . . . 0.0 110.027 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 2.2 tt . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 -179.978 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 3.8 t . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 110.049 -0.352 . . . . 0.0 110.049 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -62.66 -31.93 72.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 -179.927 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 11.2 m-20 -60.9 -31.64 71.14 Favored 'General case' 0 C--N 1.327 -0.388 0 O-C-N 124.486 1.116 . . . . 0.0 109.36 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -83.12 -37.52 23.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 0.0 109.263 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 63.3 mt -57.21 -57.46 9.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.303 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.401 ' O ' ' HB ' ' A' ' 9' ' ' VAL . . . -45.37 -64.89 2.1 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.486 1.116 . . . . 0.0 110.953 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.0 tp -49.32 -36.36 20.9 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 0.773 . . . . 0.0 109.318 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 3.3 ttpm? -67.14 -39.16 86.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.334 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . 0.401 ' HB ' ' O ' ' A' ' 6' ' ' GLY . 55.3 t -59.62 -57.01 13.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 0.0 109.315 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.9 -50.43 66.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.11 . . . . 0.0 109.271 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . 0.571 ' CD1' ' C ' ' A' ' 11' ' ' TYR . 0.1 OUTLIER -60.13 -50.22 74.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.438 1.086 . . . . 0.0 111.066 179.957 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.497 ' C ' ' CD ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -58.29 -32.5 68.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.485 1.116 . . . . 0.0 109.359 179.947 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 14.3 tp -79.47 -65.38 1.01 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' MET . . . . . 0.572 ' HE3' ' CE1' ' A' ' 34' ' ' HIS . 16.7 mtt -51.23 -47.04 62.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.437 1.086 . . . . 0.0 110.964 -179.936 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.48 ' CB ' ' O ' ' A' ' 11' ' ' TYR . 16.4 t0 -39.69 98.35 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.544 1.152 . . . . 0.0 109.277 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.478 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 13.5 t -113.51 -62.16 2.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.414 1.071 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . 0.42 ' O ' ' CG ' ' A' ' 19' ' ' ASP . 0.9 OUTLIER -48.76 -67.11 0.3 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.29 -179.939 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -57.34 -30.24 61.22 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.525 1.141 . . . . 0.0 110.994 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' ASP . . . . . 0.42 ' CG ' ' O ' ' A' ' 17' ' ' ASP . 0.0 OUTLIER 47.94 26.94 1.05 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 0.756 . . . . 0.0 109.332 180.0 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . 0.442 ' N ' ' OD2' ' A' ' 15' ' ' ASP . . . -177.67 -66.22 0.06 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.489 1.118 . . . . 0.0 111.021 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.595 ' HG3' ' CD2' ' A' ' 53' ' ' TYR . 0.0 OUTLIER -97.89 154.29 17.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 0.785 . . . . 0.0 109.326 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.512 HD12 ' CD1' ' A' ' 11' ' ' TYR . 10.1 tp -96.21 91.73 6.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.317 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 1.5 p -92.9 160.65 14.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 110.407 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 27' ' ' VAL . 2.6 ttpp -52.84 -66.2 0.43 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 0.0 109.378 179.9 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -40.68 -47.15 2.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 110.329 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.478 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 4.3 tt0 -60.86 -43.11 98.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 110.271 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.571 ' CG1' ' CD1' ' A' ' 31' ' ' PHE . 53.2 t -70.06 -71.02 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.547 1.154 . . . . 0.0 109.282 -179.915 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' THR . . . . . 0.443 ' CG2' HG13 ' A' ' 36' ' ' ILE . 96.5 m -35.86 -40.07 0.18 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.082 . . . . 0.0 110.409 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 48.0 t -65.61 -69.95 0.27 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 110.002 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . 0.536 ' CE2' ' HA ' ' A' ' 14' ' ' MET . 1.8 t80 -56.43 -35.37 67.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 111.062 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . 0.584 ' CE2' HG11 ' A' ' 39' ' ' VAL . 18.6 m-85 -80.17 -18.0 50.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 111.02 179.95 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.493 ' HA ' ' CG2' ' A' ' 36' ' ' ILE . 0.3 OUTLIER -38.83 -30.94 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.234 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 31' ' ' PHE . 0.2 OUTLIER -87.99 -47.57 8.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.572 ' CE1' ' HE3' ' A' ' 14' ' ' MET . 23.5 m-70 -63.06 -130.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 109.542 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.476 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -109.6 44.28 1.53 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.498 1.124 . . . . 0.0 110.983 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' ILE . . . . . 0.518 ' O ' ' CB ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -37.36 -31.86 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.422 0.719 . . . . 0.0 109.349 179.988 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.476 ' N ' ' O ' ' A' ' 35' ' ' GLY . 78.6 mt-10 -65.67 -70.7 0.22 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.468 1.105 . . . . 0.0 110.312 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -58.22 -31.83 67.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.113 . . . . 0.0 109.31 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.584 HG11 ' CE2' ' A' ' 31' ' ' PHE . 78.3 t -73.15 -37.45 52.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.627 1.205 . . . . 0.0 109.344 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.518 ' CB ' ' O ' ' A' ' 36' ' ' ILE . . . -58.58 -48.18 81.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 1.14 . . . . 0.0 109.29 179.953 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -64.12 -49.43 72.24 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.522 1.139 . . . . 0.0 110.37 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 3.6 mm-40 -61.56 -47.15 86.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 110.332 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . 0.448 ' CG2' HG13 ' A' ' 39' ' ' VAL . 24.1 t -65.11 -40.56 89.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 109.385 179.899 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 1.1 ttm -55.49 -45.07 77.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.424 1.078 . . . . 0.0 110.958 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 7.7 tttt -80.31 -20.25 44.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.423 1.077 . . . . 0.0 109.351 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.405 ' O ' ' C ' ' A' ' 47' ' ' ASP . . . -68.82 -52.32 31.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 109.354 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . 0.405 ' C ' ' O ' ' A' ' 46' ' ' ALA . 0.6 OUTLIER -40.14 -69.64 0.13 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.315 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.43 ' O ' ' C ' ' A' ' 49' ' ' ASN . . . 73.26 -58.62 0.59 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . 0.43 ' C ' ' O ' ' A' ' 48' ' ' ALA . 55.5 t30 -38.44 -52.17 1.56 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.263 -179.944 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 161.59 -49.29 0.35 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.493 1.121 . . . . 0.0 111.018 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 7.4 t0 178.23 59.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 0.77 . . . . 0.0 109.308 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -105.96 -144.43 12.26 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.482 1.114 . . . . 0.0 111.014 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' TYR . . . . . 0.595 ' CD2' ' HG3' ' A' ' 21' ' ' LYS . 0.5 OUTLIER -141.66 166.05 25.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 0.756 . . . . 0.0 110.982 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . 0.582 HG22 ' CD1' ' A' ' 59' ' ' PHE . 0.7 OUTLIER -99.62 101.96 12.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.337 179.939 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.57 ' CG2' ' CD1' ' A' ' 53' ' ' TYR . 39.7 p -94.83 145.26 25.01 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.507 1.129 . . . . 0.0 110.457 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.8 mp -40.91 -39.69 1.21 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.574 1.171 . . . . 0.0 109.313 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.454 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 11.8 pt-20 -64.9 -46.42 81.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.257 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.465 ' N ' ' O ' ' A' ' 55' ' ' THR . 3.3 tt0 -74.44 -37.46 63.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.298 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.582 ' CD1' HG22 ' A' ' 54' ' ' ILE . 0.3 OUTLIER -61.76 -35.06 77.03 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.453 1.095 . . . . 0.0 110.968 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -78.95 -56.37 4.44 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -51.31 -27.14 8.75 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.594 1.184 . . . . 0.0 110.338 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 45.3 t80 -55.05 -53.66 52.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 110.995 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 5.0 t -76.83 -27.77 55.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 110.048 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 7.7 tp . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.394 179.921 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 37.7 t . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 110.029 -0.36 . . . . 0.0 110.029 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . 0.457 ' HA ' ' CG2' ' A' ' 5' ' ' ILE . 1.0 OUTLIER -74.95 -4.43 38.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 109.344 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -81.69 -23.73 36.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.57 -18.05 12.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.417 1.073 . . . . 0.0 109.378 179.937 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.457 ' CG2' ' HA ' ' A' ' 2' ' ' ASP . 0.4 OUTLIER -66.36 -26.16 37.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 179.98 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -70.31 -69.85 1.31 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.532 1.145 . . . . 0.0 110.993 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 6.6 mp -53.32 -43.89 67.98 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.479 0.752 . . . . 0.0 109.285 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 7.2 tmtt? -53.22 -68.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.298 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . 0.508 ' O ' ' CB ' ' A' ' 13' ' ' LEU . 3.3 t -46.03 -40.02 3.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.346 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -50.06 -70.46 0.09 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.389 1.056 . . . . 0.0 109.298 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . 0.619 ' CG ' ' N ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -62.89 -48.57 78.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 0.0 111.03 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.619 ' N ' ' CG ' ' A' ' 11' ' ' TYR . 0.2 OUTLIER -53.79 -25.77 20.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 109.232 -179.934 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.508 ' CB ' ' O ' ' A' ' 9' ' ' VAL . 1.0 OUTLIER -79.38 -47.46 15.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.242 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' MET . . . . . 0.472 ' SD ' ' CE1' ' A' ' 30' ' ' PHE . 4.4 tpt -63.01 -70.77 0.19 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.449 1.093 . . . . 0.0 111.012 -179.929 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.443 ' O ' ' O ' ' A' ' 14' ' ' MET . 34.6 t70 39.42 91.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.546 1.154 . . . . 0.0 109.306 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.477 ' CG1' ' O ' ' A' ' 16' ' ' VAL . 47.0 t -111.43 56.02 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . 0.429 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 26.9 t0 -147.29 -58.98 0.27 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.416 1.072 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 116.94 67.84 0.39 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.516 1.135 . . . . 0.0 111.034 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -167.94 -42.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 0.744 . . . . 0.0 109.321 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 106.26 0.29 38.03 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.462 1.101 . . . . 0.0 110.959 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.574 ' HG3' ' CD2' ' A' ' 53' ' ' TYR . 5.7 pttt -97.59 150.81 20.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.419 0.717 . . . . 0.0 109.312 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.533 HD21 ' CG ' ' A' ' 11' ' ' TYR . 10.0 tp -95.81 91.91 6.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.228 -179.913 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -94.57 164.74 12.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 110.39 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.461 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.4 OUTLIER -54.32 -70.4 0.1 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.559 1.162 . . . . 0.0 109.263 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 -39.41 -48.62 1.96 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.103 . . . . 0.0 110.31 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.473 ' O ' ' CB ' ' A' ' 30' ' ' PHE . 11.8 tt0 -60.22 -42.62 95.58 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.525 1.141 . . . . 0.0 110.285 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.544 HG11 ' CD1' ' A' ' 31' ' ' PHE . 2.6 t -72.35 -63.54 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' THR . . . . . 0.49 ' HA ' ' CG1' ' A' ' 36' ' ' ILE . 5.3 m -34.73 -59.82 0.46 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.438 1.086 . . . . 0.0 110.364 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' SER . . . . . 0.456 ' O ' ' N ' ' A' ' 32' ' ' LYS . 0.3 OUTLIER -61.77 -65.33 0.71 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.105 . . . . 0.0 110.014 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . 0.473 ' CB ' ' O ' ' A' ' 26' ' ' GLU . 1.8 t80 -43.41 -45.11 6.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 110.988 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . 0.544 ' CD1' HG11 ' A' ' 27' ' ' VAL . 13.4 m-85 -80.05 -20.3 45.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 110.979 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.473 ' N ' ' O ' ' A' ' 28' ' ' THR . 5.5 tmmm? -45.72 -25.97 0.57 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.411 ' N ' ' C ' ' A' ' 31' ' ' PHE . 0.7 OUTLIER -77.49 -42.84 34.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 109.312 179.949 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.482 ' N ' ' O ' ' A' ' 31' ' ' PHE . 8.2 m-70 -81.45 -134.21 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.553 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.544 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -105.4 45.24 1.33 Allowed Glycine 0 CA--C 1.531 1.083 0 O-C-N 124.559 1.162 . . . . 0.0 111.001 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' ILE . . . . . 0.557 ' O ' ' N ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -29.23 -49.99 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.555 0.797 . . . . 0.0 109.26 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.471 ' C ' ' O ' ' A' ' 36' ' ' ILE . 1.1 mm-40 -32.2 -59.45 0.29 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.329 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.93 -69.99 0.13 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.511 1.132 . . . . 0.0 109.321 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.521 ' O ' ' CG2' ' A' ' 43' ' ' VAL . 0.3 OUTLIER -44.31 -30.55 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 109.295 -179.969 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.557 ' N ' ' O ' ' A' ' 36' ' ' ILE . . . -59.34 -53.99 51.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.364 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -71.5 -43.49 66.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.341 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -60.14 -55.45 33.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 110.308 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . 0.521 ' CG2' ' O ' ' A' ' 39' ' ' VAL . 94.5 t -59.39 -40.38 81.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.393 1.058 . . . . 0.0 109.302 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 3.4 ttt -53.27 -45.39 68.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 111.028 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.1 mttm -80.45 -19.94 44.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.556 1.16 . . . . 0.0 109.268 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -77.01 -53.76 7.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.13 . . . . 0.0 109.338 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 33.2 t0 -88.72 54.28 2.98 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.454 1.096 . . . . 0.0 109.32 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -104.73 -21.48 13.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 109.28 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 5.1 t-20 -72.83 -14.32 61.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -164.59 -123.36 0.65 Allowed Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.471 1.107 . . . . 0.0 110.989 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 9.8 t0 177.58 60.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 0.763 . . . . 0.0 109.32 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -122.97 -151.05 8.22 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.548 1.155 . . . . 0.0 110.981 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' TYR . . . . . 0.574 ' CD2' ' HG3' ' A' ' 21' ' ' LYS . 0.3 OUTLIER -121.86 166.03 15.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 0.783 . . . . 0.0 110.973 179.981 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . 0.655 ' CG2' ' CD2' ' A' ' 59' ' ' PHE . 0.7 OUTLIER -98.74 102.84 13.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.566 1.166 . . . . 0.0 109.304 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.508 ' O ' ' N ' ' A' ' 58' ' ' GLU . 41.3 p -95.69 141.91 28.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.541 1.151 . . . . 0.0 110.36 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.455 ' C ' ' O ' ' A' ' 55' ' ' THR . 0.1 OUTLIER -36.43 -41.97 0.31 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.296 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.447 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 14.7 pt-20 -65.98 -50.07 65.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.329 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.508 ' N ' ' O ' ' A' ' 55' ' ' THR . 1.1 tp10 -68.93 -40.83 78.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 110.289 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.655 ' CD2' ' CG2' ' A' ' 54' ' ' ILE . 0.2 OUTLIER -56.9 -43.53 81.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 110.995 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -71.21 -67.46 0.51 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -43.06 -30.89 0.48 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.119 . . . . 0.0 110.403 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' PHE . . . . . 0.467 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 12.5 t80 -79.02 -51.61 9.36 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.504 1.127 . . . . 0.0 111.024 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 4.4 t -59.27 -29.2 67.4 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.096 . . . . 0.0 110.041 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 109.323 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.068 -0.345 . . . . 0.0 110.068 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -76.72 -22.29 54.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.288 -179.944 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -70.75 -23.91 62.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.439 1.087 . . . . 0.0 109.317 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.466 ' O ' ' CB ' ' A' ' 8' ' ' LYS . 6.6 mtpm? -97.89 -32.1 11.86 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.493 1.121 . . . . 0.0 109.319 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.412 ' O ' ' CG2' ' A' ' 9' ' ' VAL . 47.3 mt -66.46 -68.2 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.445 1.091 . . . . 0.0 109.301 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -38.58 -68.69 0.43 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.457 1.098 . . . . 0.0 111.008 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 tp -47.41 -49.87 23.99 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 0.76 . . . . 0.0 109.274 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.466 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.5 OUTLIER -54.84 -43.34 72.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.548 1.155 . . . . 0.0 109.324 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . 0.412 ' CG2' ' O ' ' A' ' 5' ' ' ILE . 21.0 t -55.31 -69.06 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.602 1.189 . . . . 0.0 109.339 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.439 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.2 OUTLIER -49.64 -49.79 45.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.272 179.961 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . 0.569 ' CD1' HD23 ' A' ' 22' ' ' LEU . 0.4 OUTLIER -53.8 -56.94 13.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.573 1.171 . . . . 0.0 110.973 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -55.86 -30.02 60.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 109.337 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.3 tp -80.3 -28.78 38.17 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.54 1.15 . . . . 0.0 109.324 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' MET . . . . . 0.561 ' HG3' ' CD1' ' A' ' 30' ' ' PHE . 0.0 OUTLIER -76.56 -47.43 22.56 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.441 1.088 . . . . 0.0 110.98 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -61.53 86.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.105 . . . . 0.0 109.27 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.417 ' O ' ' C ' ' A' ' 17' ' ' ASP . 10.1 t -111.56 -23.73 4.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 109.339 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . 0.417 ' C ' ' O ' ' A' ' 16' ' ' VAL . 24.2 t70 -39.34 -44.06 1.26 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 0.0 109.31 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 110.6 16.5 10.06 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.474 1.109 . . . . 0.0 110.981 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 59.1 m-20 -96.8 -44.33 7.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 0.799 . . . . 0.0 109.262 -179.935 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . 0.402 ' O ' ' OH ' ' A' ' 11' ' ' TYR . . . 112.57 -27.26 10.05 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.504 1.127 . . . . 0.0 110.999 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.457 ' CB ' HG21 ' A' ' 55' ' ' THR . 0.1 OUTLIER -96.58 149.41 21.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 0.771 . . . . 0.0 109.232 -179.963 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.569 HD23 ' CD1' ' A' ' 11' ' ' TYR . 2.6 tp -94.81 92.07 6.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 0.0 109.238 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.496 ' O ' ' CG2' ' A' ' 27' ' ' VAL . 1.7 p -92.15 159.56 15.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 0.0 110.449 179.924 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 28' ' ' THR . 0.3 OUTLIER -53.37 -56.63 15.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.219 -179.976 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -45.78 -60.27 2.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 110.254 -179.918 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.405 ' OE2' ' N ' ' A' ' 17' ' ' ASP . 85.7 tt0 -60.3 -31.91 70.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.579 1.175 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.605 ' CG1' ' CD1' ' A' ' 31' ' ' PHE . 40.0 t -70.66 -71.48 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.252 -179.921 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' THR . . . . . 0.517 ' OG1' ' CD1' ' A' ' 36' ' ' ILE . 23.2 m -40.51 -33.48 0.27 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 110.385 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 23.2 t -67.83 -58.89 3.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.431 1.082 . . . . 0.0 110.014 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . 0.561 ' CD1' ' HG3' ' A' ' 14' ' ' MET . 0.6 OUTLIER -71.77 -32.42 67.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 0.0 111.016 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . 0.605 ' CD1' ' CG1' ' A' ' 27' ' ' VAL . 27.0 m-85 -80.61 -18.01 49.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.098 . . . . 0.0 110.991 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.483 ' CD ' ' O ' ' A' ' 28' ' ' THR . 1.0 OUTLIER -39.7 -29.73 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 109.28 -179.926 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.459 ' N ' ' C ' ' A' ' 31' ' ' PHE . 17.8 mtpt -79.61 -50.79 10.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 109.326 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.478 ' N ' ' O ' ' A' ' 31' ' ' PHE . 16.1 m170 -67.44 -134.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.58 1.175 . . . . 0.0 109.566 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.546 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -120.8 51.7 0.77 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.579 1.175 . . . . 0.0 110.954 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' ILE . . . . . 0.573 ' O ' ' N ' ' A' ' 40' ' ' ALA . 0.4 OUTLIER -29.05 -50.02 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.517 0.775 . . . . 0.0 109.303 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.501 ' O ' ' CB ' ' A' ' 40' ' ' ALA . 39.3 mt-10 -33.22 -70.69 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 110.345 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -48.86 -66.76 0.35 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.536 1.148 . . . . 0.0 109.314 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.437 HG12 ' CE2' ' A' ' 31' ' ' PHE . 57.9 t -43.3 -32.17 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.41 1.069 . . . . 0.0 109.306 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.573 ' N ' ' O ' ' A' ' 36' ' ' ILE . . . -60.81 -52.77 63.67 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.449 1.093 . . . . 0.0 109.318 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -58.8 -46.69 87.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -66.29 -39.68 89.52 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 0.0 110.329 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 6.1 t -68.38 -38.88 80.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.68 -44.59 96.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 0.0 110.957 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 27.5 mttt -80.43 -19.62 45.73 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.521 1.138 . . . . 0.0 109.352 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -65.74 -59.03 4.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 109.299 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . 0.429 ' O ' ' N ' ' A' ' 49' ' ' ASN . 1.1 p30 -68.95 -13.65 62.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.167 . . . . 0.0 109.36 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.402 ' O ' ' C ' ' A' ' 49' ' ' ASN . . . 65.85 -75.99 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.13 . . . . 0.0 109.345 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . 0.429 ' N ' ' O ' ' A' ' 47' ' ' ASP . 47.1 t30 -40.46 -47.99 2.7 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.552 1.158 . . . . 0.0 109.387 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . 0.408 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . 104.87 53.78 0.79 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.497 1.123 . . . . 0.0 111.009 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . 0.422 ' N ' ' OD1' ' A' ' 51' ' ' ASP . 4.1 p30 162.68 61.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 0.788 . . . . 0.0 109.289 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -136.39 -146.31 5.18 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.455 1.097 . . . . 0.0 111.036 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' TYR . . . . . 0.628 ' CD1' ' CG2' ' A' ' 55' ' ' THR . 0.4 OUTLIER -165.09 167.91 17.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 0.753 . . . . 0.0 111.024 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . 0.58 HG21 ' CE1' ' A' ' 59' ' ' PHE . 1.0 OUTLIER -99.26 103.91 15.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.118 . . . . 0.0 109.321 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.628 ' CG2' ' CD1' ' A' ' 53' ' ' TYR . 44.0 p -97.26 138.44 34.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 110.445 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.444 ' C ' ' O ' ' A' ' 55' ' ' THR . 0.4 OUTLIER -36.59 -41.2 0.29 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.296 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' GLU . . . . . 0.426 ' CG ' ' N ' ' A' ' 58' ' ' GLU . 11.0 pt-20 -68.0 -53.68 24.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 110.336 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.426 ' N ' ' CG ' ' A' ' 57' ' ' GLU . 0.4 OUTLIER -62.22 -40.0 94.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 110.372 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.58 ' CE1' HG21 ' A' ' 54' ' ' ILE . 0.2 OUTLIER -64.51 -36.03 82.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 111.005 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -73.0 -57.87 3.72 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.449 1.093 . . . . 0.0 109.262 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -53.98 -31.55 51.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 110.236 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 17.0 t80 -42.16 -43.52 3.37 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.527 1.142 . . . . 0.0 111.022 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 3.5 t -80.2 -42.5 23.22 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.471 1.107 . . . . 0.0 109.983 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.478 ' O ' ' CB ' ' A' ' 8' ' ' LYS . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 5' ' ' ILE . . . . . 0.542 ' O ' HG23 ' A' ' 9' ' ' VAL . 6.5 tp -59.69 -57.15 12.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 109.264 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 6' ' ' GLY . . . . . 0.524 ' N ' HG23 ' A' ' 5' ' ' ILE . . . -71.41 -58.18 5.63 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.513 1.133 . . . . 0.0 111.027 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -42.64 -38.97 2.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 0.74 . . . . 0.0 109.273 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.478 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.5 OUTLIER -73.29 -46.42 49.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.317 179.965 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.542 HG23 ' O ' ' A' ' 5' ' ' ILE . 3.3 t -49.79 -62.38 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.547 1.155 . . . . 0.0 109.282 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.48 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.7 OUTLIER -56.11 -50.37 71.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.3 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 11' ' ' TYR . . . . . 0.6 ' CE1' ' HB2' ' A' ' 22' ' ' LEU . 0.2 OUTLIER -51.9 -58.09 7.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.145 . . . . 0.0 111.007 -179.981 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.82 -32.47 52.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -80.25 -26.0 39.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' MET . . . . . 0.492 ' HG3' ' CD2' ' A' ' 30' ' ' PHE . 0.0 OUTLIER -75.23 -55.45 5.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 111.01 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.41 ' HA ' ' OE2' ' A' ' 26' ' ' GLU . 4.8 t70 -40.34 96.62 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.536 HG11 ' CD1' ' A' ' 30' ' ' PHE . 10.5 p -113.56 -22.71 4.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 17' ' ' ASP . . . . . 0.451 ' OD1' ' N ' ' A' ' 18' ' ' GLY . 1.8 t0 -38.87 -78.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.451 ' N ' ' OD1' ' A' ' 17' ' ' ASP . . . 145.76 62.29 0.02 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.537 1.148 . . . . 0.0 111.031 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -159.56 -49.04 0.05 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 0.765 . . . . 0.0 109.305 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 118.69 -7.15 13.64 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.493 1.121 . . . . 0.0 111.018 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.743 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.39 148.85 22.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 0.776 . . . . 0.0 109.256 -179.964 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.6 ' HB2' ' CE1' ' A' ' 11' ' ' TYR . 10.2 tp -95.35 92.23 6.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.108 . . . . 0.0 109.331 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.666 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.2 p -92.61 161.02 14.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 110.397 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.469 ' O ' ' N ' ' A' ' 27' ' ' VAL . 2.0 tttt -59.24 -67.39 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.316 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -39.99 -54.16 2.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.301 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' GLU . . . . . 0.41 ' OE2' ' HA ' ' A' ' 15' ' ' ASP . 69.5 tt0 -62.46 -35.28 78.82 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 110.304 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.703 HG13 ' CD1' ' A' ' 31' ' ' PHE . 1.3 t -67.16 -71.29 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.532 1.145 . . . . 0.0 109.252 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 28' ' ' THR . . . . . 0.946 HG23 HG13 ' A' ' 36' ' ' ILE . 1.9 m -44.85 -32.17 1.49 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.456 1.097 . . . . 0.0 110.401 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -63.61 -54.47 35.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.018 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' PHE . . . . . 0.536 ' CD1' HG11 ' A' ' 16' ' ' VAL . 1.6 t80 -79.9 -32.96 40.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 111.041 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 31' ' ' PHE . . . . . 0.703 ' CD1' HG13 ' A' ' 27' ' ' VAL . 24.3 m-85 -78.8 -18.48 54.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.093 . . . . 0.0 110.972 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.65 ' HA ' HG21 ' A' ' 36' ' ' ILE . 0.5 OUTLIER -41.26 -28.66 0.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.311 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 33' ' ' LYS . . . . . 0.438 ' N ' ' C ' ' A' ' 31' ' ' PHE . 8.9 tttt -88.8 -44.37 10.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.465 ' N ' ' O ' ' A' ' 31' ' ' PHE . 34.6 m170 -67.04 -130.67 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.586 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 35' ' ' GLY . . . . . 0.47 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -107.24 43.46 1.69 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.531 1.145 . . . . 0.0 111.011 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 36' ' ' ILE . . . . . 0.946 HG13 HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -36.37 -33.12 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.46 0.741 . . . . 0.0 109.286 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.47 ' N ' ' O ' ' A' ' 35' ' ' GLY . 7.4 mt-10 -65.33 -70.51 0.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.84 -33.31 68.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 0.0 109.283 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.62 HG21 ' CD2' ' A' ' 31' ' ' PHE . 77.9 t -71.69 -38.0 64.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.66 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -58.24 -46.3 86.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 16.5 tt0 -64.45 -51.35 63.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.286 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 3.8 mm-40 -62.3 -39.43 92.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 110.27 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 43' ' ' VAL . . . . . 0.439 HG23 ' O ' ' A' ' 39' ' ' VAL . 12.5 t -67.23 -43.92 87.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.108 . . . . 0.0 109.268 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.12 -43.81 78.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.992 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 21.2 mmtt -80.56 -19.81 44.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.261 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -68.98 -57.0 6.08 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 47' ' ' ASP . . . . . 0.412 ' O ' ' C ' ' A' ' 48' ' ' ALA . 0.3 OUTLIER -42.26 -59.46 1.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.412 ' C ' ' O ' ' A' ' 47' ' ' ASP . . . 39.05 49.58 1.65 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.285 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 43.5 t30 -146.7 -46.95 0.19 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 109.34 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 162.3 -57.5 0.29 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.506 1.129 . . . . 0.0 111.005 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 6.3 t70 176.38 66.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 0.77 . . . . 0.0 109.251 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -113.31 -143.04 8.48 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.504 1.127 . . . . 0.0 110.97 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 53' ' ' TYR . . . . . 0.666 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.3 OUTLIER -146.9 167.49 23.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.525 0.779 . . . . 0.0 111.001 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.629 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -98.64 102.09 12.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 -179.983 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.743 HG22 ' HB3' ' A' ' 21' ' ' LYS . 68.2 p -95.6 147.78 23.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 110.4 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.677 ' O ' HD12 ' A' ' 60' ' ' LEU . 1.2 mp -40.33 -39.78 1.03 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.271 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.463 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 18.4 pt-20 -66.91 -47.39 71.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.532 1.145 . . . . 0.0 110.255 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.463 ' N ' ' HG3' ' A' ' 57' ' ' GLU . 2.3 tt0 -70.41 -33.32 71.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.278 -179.948 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.453 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.1 OUTLIER -66.12 -39.64 90.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 110.996 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.677 HD12 ' O ' ' A' ' 56' ' ' LEU . 1.8 mt -80.75 -27.0 36.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 5.5 tt0 -71.39 -34.64 70.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.554 1.159 . . . . 0.0 110.291 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -74.42 -29.93 61.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 111.038 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -78.09 -27.7 48.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.988 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 50.6 tp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.261 -179.975 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.402 ' O ' ' C ' ' A' ' 5' ' ' ILE . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 5' ' ' ILE . . . . . 0.782 ' O ' HG23 ' A' ' 9' ' ' VAL . 6.6 tp -39.77 -55.08 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.52 1.138 . . . . 0.0 109.362 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 6' ' ' GLY . . . . . 0.528 ' N ' HG23 ' A' ' 5' ' ' ILE . . . -59.21 -65.64 3.32 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.474 1.109 . . . . 0.0 110.999 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.5 tp -44.55 -39.45 4.92 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.516 0.774 . . . . 0.0 109.259 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 9.8 ttpp -64.15 -46.05 85.79 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.534 1.146 . . . . 0.0 109.361 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.782 HG23 ' O ' ' A' ' 5' ' ' ILE . 73.3 t -51.41 -60.0 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.463 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.7 OUTLIER -57.81 -49.01 78.07 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 109.395 179.919 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 11' ' ' TYR . . . . . 0.641 ' HD1' HD11 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -53.24 -56.08 19.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 111.001 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.43 -34.11 60.75 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.531 1.144 . . . . 0.0 109.272 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.1 tp -80.35 -23.61 40.41 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 1.127 . . . . 0.0 109.322 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' MET . . . . . 0.467 ' HA ' ' CE2' ' A' ' 30' ' ' PHE . 0.1 OUTLIER -73.76 -56.91 4.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.439 1.087 . . . . 0.0 110.942 -179.924 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.435 ' C ' ' O ' ' A' ' 14' ' ' MET . 11.2 t0 -38.2 98.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.337 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.454 ' N ' ' O ' ' A' ' 14' ' ' MET . 9.9 p -115.39 -35.18 2.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.259 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' ASP . . . . . 0.422 ' C ' ' O ' ' A' ' 16' ' ' VAL . 4.2 t70 -38.74 -71.79 0.07 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.526 1.141 . . . . 0.0 109.344 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 134.5 43.09 0.13 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.513 1.133 . . . . 0.0 111.037 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 26.2 m-20 -128.84 -43.64 1.36 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.527 0.781 . . . . 0.0 109.309 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.29 -23.02 10.79 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.462 1.101 . . . . 0.0 111.036 -179.932 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.969 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -96.2 147.8 23.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.438 0.728 . . . . 0.0 109.32 179.928 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.641 HD11 ' HD1' ' A' ' 11' ' ' TYR . 5.8 mt -94.74 94.44 8.11 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.461 1.1 . . . . 0.0 109.38 179.932 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.601 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.2 p -92.41 161.24 14.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.563 1.164 . . . . 0.0 110.411 -179.937 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.443 ' O ' ' N ' ' A' ' 27' ' ' VAL . 12.2 ttmt -54.73 -66.37 0.41 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.532 1.145 . . . . 0.0 109.349 179.925 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -40.44 -56.24 2.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.439 1.087 . . . . 0.0 110.346 179.943 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 82.3 tt0 -63.03 -33.32 75.18 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.437 1.086 . . . . 0.0 110.301 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.63 HG12 ' N ' ' A' ' 28' ' ' THR . 1.8 t -68.69 -71.14 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.34 179.917 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 28' ' ' THR . . . . . 0.793 HG23 HG13 ' A' ' 36' ' ' ILE . 15.6 m -43.48 -35.68 1.73 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 110.378 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 12.7 t -62.16 -58.61 7.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.443 1.089 . . . . 0.0 110.039 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 30' ' ' PHE . . . . . 0.467 ' CE2' ' HA ' ' A' ' 14' ' ' MET . 1.7 t80 -72.59 -34.91 67.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 111.023 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 31' ' ' PHE . . . . . 0.948 ' CE2' HG21 ' A' ' 39' ' ' VAL . 17.3 m-85 -75.7 -19.72 58.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.446 1.091 . . . . 0.0 111.031 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.499 ' CB ' ' O ' ' A' ' 28' ' ' THR . 8.1 mmtt -55.46 -20.67 13.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 109.319 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.3 tttm -85.65 -19.32 31.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.32 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.403 ' N ' ' O ' ' A' ' 31' ' ' PHE . 3.8 m80 -106.22 -132.77 0.32 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 0.0 109.545 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 35' ' ' GLY . . . . . 0.529 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -105.59 43.59 1.64 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.513 1.133 . . . . 0.0 110.974 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 36' ' ' ILE . . . . . 0.793 HG13 HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -29.8 -44.62 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.539 0.788 . . . . 0.0 109.391 -179.99 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.843 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -40.74 -60.29 1.19 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.119 . . . . 0.0 110.27 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.417 ' N ' ' O ' ' A' ' 35' ' ' GLY . 5.4 mttm -51.88 -63.32 1.18 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.536 1.148 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.948 HG21 ' CE2' ' A' ' 31' ' ' PHE . 0.4 OUTLIER -50.94 -28.21 6.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.285 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.843 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -60.22 -53.47 57.29 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 23.0 tt0 -69.82 -44.79 69.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.14 . . . . 0.0 110.321 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -60.99 -54.75 41.07 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.47 1.106 . . . . 0.0 110.267 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 43' ' ' VAL . . . . . 0.674 HG12 ' O ' ' A' ' 39' ' ' VAL . 1.8 p -64.98 -27.88 43.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.39 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.502 ' CG ' ' O ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -61.05 -48.64 80.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 111.052 179.909 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 3.2 mmpt? -80.5 -21.99 41.38 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.506 1.129 . . . . 0.0 109.267 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.544 ' HB3' ' HA ' ' A' ' 43' ' ' VAL . . . -76.87 -51.84 10.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 109.333 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 8.2 t0 -83.54 51.84 2.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.295 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -80.7 -15.47 56.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.308 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 13.4 t30 -56.93 -27.5 61.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 109.28 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 50' ' ' GLY . . . . . 0.465 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . 153.82 -55.48 0.43 Allowed Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.479 1.112 . . . . 0.0 110.969 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 51' ' ' ASP . . . . . 0.465 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 6.3 m-20 159.07 70.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 0.758 . . . . 0.0 109.328 -179.935 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -103.72 -136.52 8.99 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.483 1.115 . . . . 0.0 110.998 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 53' ' ' TYR . . . . . 0.601 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.3 OUTLIER -156.42 169.22 25.1 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.548 0.793 . . . . 0.0 111.008 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.617 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -97.42 102.84 13.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.306 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.969 HG22 ' HB3' ' A' ' 21' ' ' LYS . 71.0 p -97.46 142.21 29.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 110.402 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.437 ' C ' ' O ' ' A' ' 55' ' ' THR . 0.6 OUTLIER -37.34 -40.47 0.35 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.107 . . . . 0.0 109.241 179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.424 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 13.5 pt-20 -68.03 -51.98 40.72 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.526 1.141 . . . . 0.0 110.284 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.446 ' O ' ' CD1' ' A' ' 62' ' ' PHE . 0.6 OUTLIER -64.6 -40.41 95.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 110.283 -179.99 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.465 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.2 OUTLIER -63.69 -35.96 82.28 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.562 1.164 . . . . 0.0 111.006 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -78.95 -66.76 0.82 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 0.0 109.307 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -40.81 -38.84 0.99 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.528 1.143 . . . . 0.0 110.319 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 62' ' ' PHE . . . . . 0.446 ' CD1' ' O ' ' A' ' 58' ' ' GLU . 0.4 OUTLIER -46.97 -43.19 19.01 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.454 1.096 . . . . 0.0 111.01 179.957 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 4.7 t -79.46 -46.04 18.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.431 1.082 . . . . 0.0 110.034 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.432 1.082 . . . . 0.0 109.299 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.474 ' HG2' ' CB ' ' A' ' 63' ' ' SER . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.251 -0.648 . . . . 0.0 109.251 . . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 5' ' ' ILE . . . . . 0.64 ' O ' HG23 ' A' ' 9' ' ' VAL . 18.2 mt -59.26 -61.9 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.517 1.135 . . . . 0.0 109.279 -179.942 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 6' ' ' GLY . . . . . 0.413 ' O ' ' N ' ' A' ' 9' ' ' VAL . . . -42.31 -66.11 1.14 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.514 1.134 . . . . 0.0 111.038 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -46.97 -39.43 12.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 0.75 . . . . 0.0 109.252 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -67.52 -38.89 84.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.573 1.171 . . . . 0.0 109.321 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.64 HG23 ' O ' ' A' ' 5' ' ' ILE . 98.1 t -56.92 -57.51 9.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.467 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.1 OUTLIER -58.91 -50.52 73.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.135 . . . . 0.0 109.251 -179.963 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 11' ' ' TYR . . . . . 0.763 ' CD1' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -55.26 -58.2 8.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 110.965 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.404 ' CD ' ' C ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -54.77 -32.29 59.85 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.545 1.153 . . . . 0.0 109.309 -179.958 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -80.43 -24.81 39.36 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.485 1.116 . . . . 0.0 109.308 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' MET . . . . . 0.529 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 0.3 OUTLIER -76.08 -47.4 24.72 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.491 1.119 . . . . 0.0 110.967 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.2 t70 -53.22 90.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.43 1.081 . . . . 0.0 109.322 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.455 ' N ' ' O ' ' A' ' 14' ' ' MET . 12.6 t -114.84 -32.65 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.289 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' ASP . . . . . 0.445 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 20.6 t0 -39.43 -34.02 0.19 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.402 ' N ' ' C ' ' A' ' 16' ' ' VAL . . . 98.04 80.97 1.57 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.464 1.102 . . . . 0.0 111.015 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 8.9 m-20 -161.0 -53.9 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.45 0.735 . . . . 0.0 109.261 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 117.17 -22.66 10.27 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.474 1.109 . . . . 0.0 110.976 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.815 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -96.93 147.94 23.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 0.779 . . . . 0.0 109.338 179.941 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.763 HD13 ' CD1' ' A' ' 11' ' ' TYR . 9.4 tp -94.94 92.11 6.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.881 HG22 ' HB3' ' A' ' 53' ' ' TYR . 4.9 p -91.88 156.73 17.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 110.449 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.414 ' HG3' ' N ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -58.53 -39.3 79.75 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.467 1.104 . . . . 0.0 109.279 179.996 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.414 ' N ' ' HG3' ' A' ' 24' ' ' LYS . 1.5 tt0 -59.92 -56.83 16.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.084 . . . . 0.0 110.252 -179.94 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' GLU . . . . . 0.445 ' OE2' ' N ' ' A' ' 17' ' ' ASP . 63.4 tt0 -63.52 -31.46 72.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.319 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.647 HG12 ' N ' ' A' ' 28' ' ' THR . 1.4 t -70.09 -70.93 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.346 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 28' ' ' THR . . . . . 0.647 ' N ' HG12 ' A' ' 27' ' ' VAL . 6.1 t -45.29 -32.44 1.98 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 110.369 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 9.1 t -67.52 -50.1 60.33 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.587 1.179 . . . . 0.0 110.024 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -80.74 -29.8 36.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.14 . . . . 0.0 110.976 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 31' ' ' PHE . . . . . 0.689 ' CE2' HG21 ' A' ' 39' ' ' VAL . 14.2 m-85 -79.9 -19.06 49.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 111.018 179.942 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.98 -20.24 3.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 109.364 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -87.37 -28.31 22.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.431 ' N ' ' O ' ' A' ' 31' ' ' PHE . 67.3 m80 -93.84 -129.9 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 0.0 109.572 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' GLY . . . . . 0.529 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -105.49 42.96 1.77 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.482 1.114 . . . . 0.0 111.051 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 36' ' ' ILE . . . . . 0.529 ' C ' ' O ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -29.86 -53.58 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.541 0.789 . . . . 0.0 109.289 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.782 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 38.2 mt-10 -37.87 -57.73 0.99 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.085 . . . . 0.0 110.279 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.454 ' N ' ' O ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -52.85 -66.32 0.41 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 109.291 179.949 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.689 HG21 ' CE2' ' A' ' 31' ' ' PHE . 0.4 OUTLIER -49.0 -30.64 3.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.521 1.138 . . . . 0.0 109.344 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.782 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -58.45 -50.32 74.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 27.2 tt0 -71.85 -48.61 44.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.117 . . . . 0.0 110.265 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -57.07 -52.21 66.18 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.59 1.182 . . . . 0.0 110.281 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 43' ' ' VAL . . . . . 0.678 HG23 ' O ' ' A' ' 39' ' ' VAL . 97.5 t -61.22 -40.06 84.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 109.233 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 3.8 mtt -52.5 -47.76 66.4 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.431 1.082 . . . . 0.0 111.033 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 11.6 mmtt -80.23 -19.35 47.11 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.488 1.117 . . . . 0.0 109.287 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.558 ' HB3' ' HA ' ' A' ' 43' ' ' VAL . . . -74.94 -53.98 8.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.152 . . . . 0.0 109.309 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 47' ' ' ASP . . . . . 0.448 ' OD2' ' N ' ' A' ' 52' ' ' GLY . 8.1 t0 -101.78 56.0 0.82 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.413 1.071 . . . . 0.0 109.337 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -94.28 -29.25 15.15 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -69.83 -12.11 61.37 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.466 1.103 . . . . 0.0 109.291 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -166.72 -123.34 0.65 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.503 1.127 . . . . 0.0 111.004 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 7.9 t0 175.69 57.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 0.742 . . . . 0.0 109.265 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 52' ' ' GLY . . . . . 0.448 ' N ' ' OD2' ' A' ' 47' ' ' ASP . . . -103.19 -146.91 17.8 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.503 1.127 . . . . 0.0 111.062 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 53' ' ' TYR . . . . . 0.881 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.4 OUTLIER -130.74 166.87 19.83 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.548 0.793 . . . . 0.0 111.005 179.968 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.62 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.8 OUTLIER -99.05 101.77 12.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.456 1.098 . . . . 0.0 109.353 179.934 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.815 HG22 ' HB3' ' A' ' 21' ' ' LYS . 72.5 p -95.85 143.84 26.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.339 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.425 ' C ' ' O ' ' A' ' 55' ' ' THR . 4.5 mp -38.53 -40.96 0.62 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.158 . . . . 0.0 109.25 -179.924 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.45 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 14.1 pt-20 -65.24 -50.27 66.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.099 . . . . 0.0 110.296 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.456 ' N ' ' O ' ' A' ' 55' ' ' THR . 7.9 tt0 -69.14 -38.63 78.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.266 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.485 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.3 OUTLIER -62.51 -34.5 77.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.406 1.066 . . . . 0.0 111.011 179.995 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -77.72 -57.14 3.97 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.533 1.145 . . . . 0.0 109.284 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 23.2 tt0 -48.84 -39.31 25.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.288 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -46.06 -49.59 16.16 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.591 1.182 . . . . 0.0 110.993 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 63' ' ' SER . . . . . 0.474 ' CB ' ' HG2' ' A' ' 4' ' ' LYS . 14.8 t -75.78 -52.16 11.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 0.0 109.957 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 109.312 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.356 -0.609 . . . . 0.0 109.356 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' ILE . . . . . 0.974 ' O ' HG23 ' A' ' 9' ' ' VAL . 0.3 OUTLIER -52.33 -31.12 14.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 179.924 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 6' ' ' GLY . . . . . 0.442 ' O ' ' N ' ' A' ' 9' ' ' VAL . . . -66.65 -69.28 1.4 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.512 1.132 . . . . 0.0 110.999 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mp -46.51 -35.17 5.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 0.761 . . . . 0.0 109.334 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.535 ' HD2' HD23 ' A' ' 56' ' ' LEU . 22.1 ttpt -67.67 -41.09 84.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.367 179.934 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.974 HG23 ' O ' ' A' ' 5' ' ' ILE . 44.6 t -58.39 -44.46 88.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.311 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.471 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.0 OUTLIER -70.93 -46.7 61.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 11' ' ' TYR . . . . . 0.891 ' CD1' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -60.51 -55.97 27.03 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 0.0 110.968 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.464 ' HB3' HD21 ' A' ' 56' ' ' LEU . 0.0 OUTLIER -54.48 -41.62 69.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.558 1.161 . . . . 0.0 109.279 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.559 HD13 ' O ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -72.18 -34.07 68.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.278 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 14' ' ' MET . . . . . 0.995 ' O ' HG23 ' A' ' 16' ' ' VAL . 1.4 ttp -71.52 -41.27 69.41 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.567 1.167 . . . . 0.0 110.948 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.494 ' OD2' ' CA ' ' A' ' 20' ' ' GLY . 5.8 t70 -43.55 96.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.363 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.995 HG23 ' O ' ' A' ' 14' ' ' MET . 76.5 t -128.47 78.56 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.288 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -148.87 -57.15 0.21 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.302 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 130.18 42.96 0.2 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.428 1.08 . . . . 0.0 111.076 -179.938 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 19.1 p-10 -137.4 -48.09 0.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.596 0.821 . . . . 0.0 109.272 -179.927 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' GLY . . . . . 0.494 ' CA ' ' OD2' ' A' ' 15' ' ' ASP . . . 103.01 -6.9 51.95 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.496 1.122 . . . . 0.0 110.97 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.613 ' CG ' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -98.15 155.1 17.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 0.782 . . . . 0.0 109.327 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.891 HD13 ' CD1' ' A' ' 11' ' ' TYR . 6.7 tp -96.53 91.8 5.95 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 109.368 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.591 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.7 OUTLIER -93.21 164.5 13.22 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.503 1.127 . . . . 0.0 110.418 -179.982 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.465 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.5 OUTLIER -64.32 -65.91 0.61 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -40.1 -54.36 2.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 110.334 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 26' ' ' GLU . . . . . 0.447 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 86.6 tt0 -61.89 -35.29 77.91 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.49 1.119 . . . . 0.0 110.257 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.692 HG13 ' CD1' ' A' ' 31' ' ' PHE . 1.3 t -67.45 -71.25 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.111 . . . . 0.0 109.352 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 28' ' ' THR . . . . . 0.805 HG23 HG13 ' A' ' 36' ' ' ILE . 1.7 m -44.62 -30.87 0.99 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.422 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.35 -54.5 27.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.553 1.158 . . . . 0.0 110.011 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 30' ' ' PHE . . . . . 0.43 ' CD2' ' CG ' ' A' ' 14' ' ' MET . 0.5 OUTLIER -79.57 -31.44 41.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 111.072 179.911 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 31' ' ' PHE . . . . . 1.079 ' CE2' HG11 ' A' ' 39' ' ' VAL . 24.5 m-85 -80.35 -18.48 48.96 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.566 1.166 . . . . 0.0 110.986 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.494 ' CB ' ' O ' ' A' ' 28' ' ' THR . 0.4 OUTLIER -46.11 -25.83 0.65 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.476 1.11 . . . . 0.0 109.259 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 33' ' ' LYS . . . . . 0.415 ' N ' ' C ' ' A' ' 31' ' ' PHE . 0.3 OUTLIER -90.67 -34.81 15.27 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.485 1.115 . . . . 0.0 109.308 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.492 ' N ' ' O ' ' A' ' 31' ' ' PHE . 0.5 OUTLIER -79.32 -129.4 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.501 1.126 . . . . 0.0 109.601 179.961 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 35' ' ' GLY . . . . . 0.6 ' O ' HG22 ' A' ' 39' ' ' VAL . . . -107.37 43.98 1.58 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.447 1.092 . . . . 0.0 110.972 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 36' ' ' ILE . . . . . 0.805 HG13 HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -34.49 -44.96 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.533 0.784 . . . . 0.0 109.312 179.974 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.404 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 3.3 mm-40 -53.09 -54.22 38.84 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.11 . . . . 0.0 110.27 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.495 ' N ' ' O ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -61.64 -70.14 0.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.434 1.084 . . . . 0.0 109.238 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 1.079 HG11 ' CE2' ' A' ' 31' ' ' PHE . 0.0 OUTLIER -42.32 -40.12 0.88 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.267 -179.932 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.596 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -55.91 -48.06 76.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.471 1.107 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 41' ' ' GLU . . . . . 0.45 ' N ' ' O ' ' A' ' 38' ' ' LYS . 21.3 tt0 -67.1 -52.37 42.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.15 . . . . 0.0 110.292 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.89 -46.14 85.37 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.426 1.078 . . . . 0.0 110.323 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 43' ' ' VAL . . . . . 0.461 HG23 ' O ' ' A' ' 39' ' ' VAL . 37.6 t -62.51 -42.88 97.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 109.299 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -54.26 -42.04 69.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.416 1.072 . . . . 0.0 110.972 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.2 mttm -79.54 -23.38 42.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.327 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -76.79 -51.45 11.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.139 . . . . 0.0 109.276 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 7.0 t0 -85.5 51.55 2.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.381 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -101.83 79.49 1.92 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 109.231 -179.898 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 19.4 t-20 -169.79 -41.87 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 109.284 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 50' ' ' GLY . . . . . 0.5 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . -149.83 -87.64 0.06 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.513 1.133 . . . . 0.0 111.051 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 51' ' ' ASP . . . . . 0.5 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 1.4 m-20 156.15 70.44 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 0.744 . . . . 0.0 109.302 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -120.48 -147.81 7.93 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.463 1.102 . . . . 0.0 111.022 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 53' ' ' TYR . . . . . 0.591 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.3 OUTLIER -127.82 167.11 17.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.401 0.706 . . . . 0.0 110.981 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.607 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -98.65 103.08 14.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.299 179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.613 HG22 ' CG ' ' A' ' 21' ' ' LYS . 2.6 p -94.65 136.85 34.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 110.376 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.684 ' H ' HD12 ' A' ' 56' ' ' LEU . 5.3 mp -38.59 -48.13 1.4 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.299 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.505 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 11.1 pt-20 -54.5 -46.62 73.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 110.272 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.486 ' N ' ' O ' ' A' ' 55' ' ' THR . 2.6 mm-40 -75.17 -43.04 54.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 110.297 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.536 ' CE2' HG21 ' A' ' 54' ' ' ILE . 0.1 OUTLIER -47.74 -41.81 23.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.53 1.144 . . . . 0.0 110.983 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 2.9 mt -80.47 -51.56 8.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.413 1.071 . . . . 0.0 109.237 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 12.2 mt-10 -50.89 -38.3 48.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.429 1.081 . . . . 0.0 110.331 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 5.7 t80 -80.03 -38.97 30.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 111.042 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 1.3 m -65.56 -53.51 41.05 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.024 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 3.5 tp . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.433 1.083 . . . . 0.0 109.278 -179.992 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.508 ' HE2' HD22 ' A' ' 7' ' ' LEU . 1.3 tptm . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' ILE . . . . . 0.748 ' O ' HD13 ' A' ' 5' ' ' ILE . 0.2 OUTLIER -69.03 -30.09 45.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.569 1.168 . . . . 0.0 109.33 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -69.94 -64.06 3.07 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.476 1.11 . . . . 0.0 111.04 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.508 HD22 ' HE2' ' A' ' 4' ' ' LYS . 1.1 mp -53.34 -40.64 65.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.412 0.713 . . . . 0.0 109.289 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.73 ' HG3' HD21 ' A' ' 56' ' ' LEU . 0.1 OUTLIER -61.28 -44.44 97.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.11 . . . . 0.0 109.265 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.743 HG23 ' O ' ' A' ' 5' ' ' ILE . 3.4 t -55.18 -54.55 23.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.254 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.483 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.0 OUTLIER -61.12 -52.37 65.16 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 109.337 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 11' ' ' TYR . . . . . 0.867 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -54.25 -59.87 4.09 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.441 1.088 . . . . 0.0 111.013 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.434 ' C ' ' CD ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -53.58 -31.46 46.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.14 . . . . 0.0 109.327 -179.966 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.551 HD23 ' C ' ' A' ' 13' ' ' LEU . 6.3 tt -80.28 -28.16 38.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 109.318 179.944 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' MET . . . . . 0.621 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 0.2 OUTLIER -72.84 -53.67 10.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.955 -179.98 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 19.7 t0 -52.16 94.06 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.437 1.086 . . . . 0.0 109.269 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.442 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 12.6 p -112.44 -29.99 2.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' ASP . . . . . 0.438 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 18.0 t70 -40.05 -49.03 2.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.092 . . . . 0.0 109.338 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 108.54 50.42 0.75 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.554 1.159 . . . . 0.0 111.071 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -121.41 -43.16 2.41 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.452 0.737 . . . . 0.0 109.302 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 112.47 -29.26 8.39 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.498 1.123 . . . . 0.0 110.971 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.529 ' HB3' ' CD1' ' A' ' 53' ' ' TYR . 0.0 OUTLIER -97.12 152.96 18.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 0.777 . . . . 0.0 109.306 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.867 HD22 ' CD1' ' A' ' 11' ' ' TYR . 8.4 tp -95.53 91.65 6.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.434 1.084 . . . . 0.0 109.278 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.68 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.0 OUTLIER -91.27 162.41 14.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.13 . . . . 0.0 110.431 179.95 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.442 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.3 tttt -60.55 -60.48 3.74 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.435 1.085 . . . . 0.0 109.314 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -40.57 -57.21 1.9 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.287 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 26' ' ' GLU . . . . . 0.442 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 73.6 tt0 -62.13 -32.63 73.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.312 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.744 HG12 ' N ' ' A' ' 28' ' ' THR . 0.9 OUTLIER -69.46 -70.24 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.229 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 28' ' ' THR . . . . . 0.744 ' N ' HG12 ' A' ' 27' ' ' VAL . 1.4 m -41.66 -36.43 0.96 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 110.442 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 1.4 t -63.9 -57.17 10.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 109.997 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 30' ' ' PHE . . . . . 0.523 ' CE2' ' HA ' ' A' ' 14' ' ' MET . 1.1 t80 -72.68 -32.52 65.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.151 . . . . 0.0 111.044 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 31' ' ' PHE . . . . . 0.957 ' CD2' HG21 ' A' ' 39' ' ' VAL . 19.5 m-85 -79.91 -18.94 49.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 0.0 110.978 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.51 ' CG ' ' O ' ' A' ' 28' ' ' THR . 0.1 OUTLIER -55.49 -20.26 12.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 4.9 mtpm? -90.81 -16.98 27.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.533 1.146 . . . . 0.0 109.294 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 31' ' ' PHE . 27.0 m170 -104.5 -129.04 0.25 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.495 1.122 . . . . 0.0 109.596 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 35' ' ' GLY . . . . . 0.484 ' O ' HG23 ' A' ' 39' ' ' VAL . . . -110.78 45.55 1.3 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.484 1.115 . . . . 0.0 110.966 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 36' ' ' ILE . . . . . 0.787 HD13 ' O ' ' A' ' 36' ' ' ILE . 0.0 OUTLIER -34.97 -34.97 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.531 0.783 . . . . 0.0 109.325 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.482 ' N ' ' O ' ' A' ' 35' ' ' GLY . 10.9 mt-10 -48.83 -70.9 0.08 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 110.245 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.6 pttt -54.12 -39.81 66.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.11 . . . . 0.0 109.293 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.957 HG21 ' CD2' ' A' ' 31' ' ' PHE . 10.9 t -61.19 -38.74 80.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.231 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.546 ' N ' ' O ' ' A' ' 36' ' ' ILE . . . -60.05 -47.89 84.0 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.525 1.14 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 10.0 tt0 -65.8 -47.5 74.9 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.437 1.086 . . . . 0.0 110.295 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 13.6 tt0 -63.14 -47.92 80.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.423 1.077 . . . . 0.0 110.29 -179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 43' ' ' VAL . . . . . 0.479 ' HA ' ' HB3' ' A' ' 46' ' ' ALA . 40.8 t -65.2 -34.08 68.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.504 ' O ' ' HB2' ' A' ' 48' ' ' ALA . 0.8 OUTLIER -60.26 -46.35 90.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 110.969 -179.961 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 2.6 mttt -80.14 -20.13 45.66 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.479 ' HB3' ' HA ' ' A' ' 43' ' ' VAL . . . -77.89 -52.4 8.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.574 1.171 . . . . 0.0 109.264 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 39.4 t0 -104.8 61.27 0.7 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.504 ' HB2' ' O ' ' A' ' 44' ' ' MET . . . -103.38 -41.11 6.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.34 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -52.87 -21.02 3.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.316 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -155.29 -119.48 0.67 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.527 1.142 . . . . 0.0 110.96 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 29.7 p30 173.38 60.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 0.782 . . . . 0.0 109.298 179.928 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -113.47 -148.92 10.22 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 53' ' ' TYR . . . . . 0.68 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.2 OUTLIER -124.34 167.39 14.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 0.759 . . . . 0.0 110.976 -179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.611 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -98.45 103.42 14.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 0.0 109.308 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.521 HG22 ' CG ' ' A' ' 21' ' ' LYS . 2.6 p -94.37 136.21 34.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 0.0 110.457 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.73 HD21 ' HG3' ' A' ' 8' ' ' LYS . 0.3 OUTLIER -40.23 -45.67 2.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.562 1.163 . . . . 0.0 109.275 -179.967 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.503 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 14.9 pt-20 -56.27 -45.17 80.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.296 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.473 ' N ' ' O ' ' A' ' 55' ' ' THR . 1.0 OUTLIER -78.48 -41.18 33.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.133 . . . . 0.0 110.376 179.949 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.435 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.3 OUTLIER -57.22 -35.87 70.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 110.954 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -80.64 -51.65 8.48 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.1 . . . . 0.0 109.283 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -48.36 -38.53 19.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.133 . . . . 0.0 110.305 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -77.8 -28.35 50.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.119 . . . . 0.0 110.962 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -72.29 -23.78 61.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.545 1.153 . . . . 0.0 109.995 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 8.5 tp . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.445 1.091 . . . . 0.0 109.233 -179.954 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 6' ' ' GLY . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 5' ' ' ILE . . . . . 0.97 ' O ' HG23 ' A' ' 9' ' ' VAL . 0.0 OUTLIER -39.19 -31.11 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.163 . . . . 0.0 109.289 -179.951 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 6' ' ' GLY . . . . . 0.434 ' N ' ' O ' ' A' ' 4' ' ' LYS . . . -71.18 -67.98 1.74 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.482 1.114 . . . . 0.0 110.998 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mp -47.43 -34.77 7.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 0.795 . . . . 0.0 109.343 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.571 ' HE3' HD12 ' A' ' 60' ' ' LEU . 0.6 OUTLIER -69.41 -44.19 71.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.274 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.97 HG23 ' O ' ' A' ' 5' ' ' ILE . 17.8 t -52.89 -52.28 29.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 0.0 109.259 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.428 ' O ' ' N ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -59.16 -68.39 0.28 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 -179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 11' ' ' TYR . . . . . 0.837 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -44.15 -48.73 9.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 111.014 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.05 -36.24 70.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 109.332 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.428 ' N ' ' O ' ' A' ' 10' ' ' LEU . 0.3 OUTLIER -80.05 -24.13 40.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.315 179.953 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 14' ' ' MET . . . . . 0.546 ' HG2' ' CE2' ' A' ' 30' ' ' PHE . 20.0 mtt -76.5 -40.1 51.16 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.587 1.18 . . . . 0.0 110.979 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.411 ' C ' ' O ' ' A' ' 14' ' ' MET . 3.2 t70 -39.46 97.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 109.301 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.499 HG12 ' O ' ' A' ' 14' ' ' MET . 3.3 p -127.58 93.53 2.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.239 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 18.6 m-20 -174.78 -61.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.291 179.919 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 133.47 67.79 0.08 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.496 1.123 . . . . 0.0 111.023 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -163.15 -49.48 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 0.758 . . . . 0.0 109.277 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 105.24 -2.49 40.37 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.494 1.121 . . . . 0.0 110.954 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.713 ' CB ' HG22 ' A' ' 55' ' ' THR . 2.5 pttt -97.17 148.14 23.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 0.764 . . . . 0.0 109.357 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.837 HD22 ' CD1' ' A' ' 11' ' ' TYR . 7.6 tp -95.5 92.62 6.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 109.329 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.642 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.8 OUTLIER -93.12 162.95 13.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 0.0 110.39 -179.967 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -56.08 -66.34 0.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.261 -179.971 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -40.34 -52.18 2.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 110.27 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 26' ' ' GLU . . . . . 0.452 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 36.3 tt0 -63.46 -35.78 81.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 110.356 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.576 HG12 ' N ' ' A' ' 28' ' ' THR . 2.2 t -69.79 -71.18 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 109.289 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' THR . . . . . 0.754 HG23 HG12 ' A' ' 36' ' ' ILE . 6.2 m -46.35 -30.49 2.12 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.479 1.112 . . . . 0.0 110.352 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 5.6 m -66.74 -54.4 23.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.02 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 30' ' ' PHE . . . . . 0.546 ' CE2' ' HG2' ' A' ' 14' ' ' MET . 13.1 t80 -77.41 -31.15 53.9 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.513 1.133 . . . . 0.0 110.987 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 31' ' ' PHE . . . . . 0.7 ' CE2' HG11 ' A' ' 39' ' ' VAL . 5.4 m-85 -80.41 -18.66 48.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.091 . . . . 0.0 110.912 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.44 ' CB ' ' O ' ' A' ' 28' ' ' THR . 1.1 mtpt -49.43 -23.87 1.73 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.423 1.077 . . . . 0.0 109.277 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 34.1 mtpt -82.22 -35.35 28.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.316 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.467 ' N ' ' O ' ' A' ' 31' ' ' PHE . 95.1 m-70 -87.58 -128.38 0.05 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.505 1.128 . . . . 0.0 109.603 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 35' ' ' GLY . . . . . 0.531 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -120.41 48.16 0.97 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.538 1.149 . . . . 0.0 110.969 -179.935 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 36' ' ' ILE . . . . . 0.754 HG12 HG23 ' A' ' 28' ' ' THR . 0.3 OUTLIER -29.74 -47.22 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.503 0.766 . . . . 0.0 109.298 179.942 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.873 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 2.6 mt-10 -34.67 -66.36 0.18 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.455 1.097 . . . . 0.0 110.362 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 26.9 tttt -48.76 -68.63 0.16 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.7 HG11 ' CE2' ' A' ' 31' ' ' PHE . 42.6 t -44.83 -30.86 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.565 1.165 . . . . 0.0 109.293 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.873 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -60.34 -51.96 67.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.563 1.164 . . . . 0.0 109.341 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 16.2 tt0 -60.83 -47.69 85.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.436 1.085 . . . . 0.0 110.316 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 7.5 tp60 -62.63 -45.1 94.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.147 . . . . 0.0 110.363 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 11.2 t -65.67 -34.13 68.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.56 1.163 . . . . 0.0 109.313 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.701 ' O ' ' HB2' ' A' ' 48' ' ' ALA . 0.1 OUTLIER -62.94 -43.72 98.02 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.449 1.093 . . . . 0.0 111.041 -179.974 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 3.3 mttm -78.08 -23.02 48.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 179.935 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -79.95 -49.73 11.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.432 1.083 . . . . 0.0 109.273 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 47' ' ' ASP . . . . . 0.443 ' OD2' ' N ' ' A' ' 52' ' ' GLY . 59.0 t0 -107.23 58.9 0.62 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.701 ' HB2' ' O ' ' A' ' 44' ' ' MET . . . -100.36 -41.41 7.05 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -54.0 -20.03 5.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.277 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -153.24 -124.23 0.99 Allowed Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.425 1.078 . . . . 0.0 110.978 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 7.0 t70 177.83 57.1 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.591 0.818 . . . . 0.0 109.263 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 52' ' ' GLY . . . . . 0.443 ' N ' ' OD2' ' A' ' 47' ' ' ASP . . . -105.73 -147.92 16.05 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.47 1.106 . . . . 0.0 110.983 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 53' ' ' TYR . . . . . 0.642 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.2 OUTLIER -125.41 167.7 14.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 0.767 . . . . 0.0 110.995 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.633 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -98.16 101.85 12.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 0.0 109.28 -179.943 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.713 HG22 ' CB ' ' A' ' 21' ' ' LYS . 26.1 p -96.47 135.96 37.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 0.0 110.382 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.431 ' C ' ' O ' ' A' ' 55' ' ' THR . 1.1 tt -37.92 -43.37 0.69 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.424 ' HG2' ' OG1' ' A' ' 55' ' ' THR . 14.4 pt-20 -57.66 -49.43 76.52 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.562 1.163 . . . . 0.0 110.284 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.489 ' N ' ' O ' ' A' ' 55' ' ' THR . 2.9 tt0 -76.51 -45.56 30.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 110.3 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.493 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.5 OUTLIER -48.48 -42.02 31.54 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.539 1.149 . . . . 0.0 110.999 -179.941 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.571 HD12 ' HE3' ' A' ' 8' ' ' LYS . 3.8 tt -79.54 -62.87 1.56 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 109.256 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -46.07 -28.64 1.24 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.292 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 62' ' ' PHE . . . . . 0.482 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 42.3 t80 -79.98 -34.09 38.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.126 . . . . 0.0 111.022 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 63' ' ' SER . . . . . 0.453 ' N ' ' O ' ' A' ' 60' ' ' LEU . 36.3 t -71.75 -49.95 34.4 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.476 1.11 . . . . 0.0 109.974 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 109.364 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.1 tptt . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 5' ' ' ILE . . . . . 0.947 ' O ' HG23 ' A' ' 9' ' ' VAL . 0.1 OUTLIER -40.56 -35.02 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 109.341 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -70.38 -62.67 3.57 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.543 1.152 . . . . 0.0 111.038 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mp -52.96 -33.6 51.89 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.448 0.734 . . . . 0.0 109.336 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.14 -41.08 74.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.947 HG23 ' O ' ' A' ' 5' ' ' ILE . 21.7 t -56.17 -52.18 54.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 109.325 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.473 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.2 OUTLIER -62.43 -50.33 71.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.286 -179.977 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 11' ' ' TYR . . . . . 0.865 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -56.45 -53.33 58.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 110.987 -179.966 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.32 -33.99 66.12 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.122 . . . . 0.0 109.255 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.414 HD23 ' O ' ' A' ' 13' ' ' LEU . 1.7 tt -80.02 -28.42 39.39 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' MET . . . . . 0.536 ' O ' ' CE2' ' A' ' 30' ' ' PHE . 20.0 mtt -70.11 -49.29 52.23 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.486 1.116 . . . . 0.0 110.954 -179.937 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.403 ' HA ' ' OE2' ' A' ' 26' ' ' GLU . 7.5 t0 -48.12 93.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.413 1.071 . . . . 0.0 109.305 -179.927 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.472 ' N ' ' O ' ' A' ' 14' ' ' MET . 11.2 p -115.95 -35.37 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 109.32 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' ASP . . . . . 0.406 ' C ' ' O ' ' A' ' 16' ' ' VAL . 5.6 t0 -39.95 -48.07 2.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.122 . . . . 0.0 109.345 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 112.63 89.59 1.83 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.535 1.147 . . . . 0.0 111.011 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 7.3 m-20 -168.01 -48.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 0.785 . . . . 0.0 109.329 -179.929 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 111.5 -22.01 20.59 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.487 1.117 . . . . 0.0 111.093 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.587 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.2 OUTLIER -97.23 152.68 18.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 0.783 . . . . 0.0 109.315 179.961 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.865 HD22 ' CD1' ' A' ' 11' ' ' TYR . 7.4 tp -95.36 92.65 6.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.71 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.9 OUTLIER -91.81 162.79 14.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.14 . . . . 0.0 110.395 179.971 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.1 OUTLIER -59.24 -63.19 1.39 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.288 -179.968 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -40.38 -56.16 2.07 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' GLU . . . . . 0.418 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 62.0 tt0 -60.97 -34.07 74.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.281 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.724 HG12 ' N ' ' A' ' 28' ' ' THR . 0.9 OUTLIER -71.33 -71.22 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.524 1.14 . . . . 0.0 109.315 -179.991 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 28' ' ' THR . . . . . 0.724 ' N ' HG12 ' A' ' 27' ' ' VAL . 4.4 m -38.11 -39.13 0.38 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 110.356 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -64.45 -65.31 0.69 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 109.955 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' PHE . . . . . 0.536 ' CE2' ' O ' ' A' ' 14' ' ' MET . 0.7 OUTLIER -60.74 -33.22 72.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.452 1.095 . . . . 0.0 110.978 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 31' ' ' PHE . . . . . 0.754 ' CD2' HG21 ' A' ' 39' ' ' VAL . 24.1 m-85 -81.23 -19.51 43.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 111.0 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.477 ' N ' ' O ' ' A' ' 28' ' ' THR . 0.0 OUTLIER -40.02 -31.42 0.12 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.556 1.16 . . . . 0.0 109.307 -179.946 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 33' ' ' LYS . . . . . 0.48 ' HE2' ' CD2' ' A' ' 34' ' ' HIS . 2.0 ptmt -88.77 -45.23 9.94 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.411 1.069 . . . . 0.0 109.294 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.48 ' CD2' ' HE2' ' A' ' 33' ' ' LYS . 30.5 m170 -61.42 -122.46 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.606 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 35' ' ' GLY . . . . . 0.6 ' O ' HG23 ' A' ' 39' ' ' VAL . . . -117.94 45.47 1.26 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.522 1.139 . . . . 0.0 111.004 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 36' ' ' ILE . . . . . 0.786 ' C ' HD13 ' A' ' 36' ' ' ILE . 0.0 OUTLIER -35.53 -33.95 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.462 0.742 . . . . 0.0 109.273 -179.942 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.486 ' N ' ' O ' ' A' ' 35' ' ' GLY . 9.3 mt-10 -65.67 -71.16 0.2 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 0.0 110.27 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.72 -34.21 64.92 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.328 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.754 HG21 ' CD2' ' A' ' 31' ' ' PHE . 28.5 t -72.18 -37.74 60.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.087 . . . . 0.0 109.315 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.678 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -57.44 -42.59 82.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.265 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -70.22 -48.8 55.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 110.36 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 23.8 mm-40 -62.57 -37.74 87.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.297 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 43' ' ' VAL . . . . . 0.441 HG23 ' O ' ' A' ' 39' ' ' VAL . 16.0 t -67.79 -47.39 79.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 2.1 ttm -56.54 -38.47 71.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 110.994 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.2 mtmm -80.16 -23.74 40.88 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.324 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -78.07 -48.84 15.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.307 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 5.2 t0 -86.35 48.04 1.56 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.516 1.135 . . . . 0.0 109.261 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -98.76 81.44 2.66 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.533 1.146 . . . . 0.0 109.302 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 2.2 t30 -171.26 -41.11 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 109.281 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 50' ' ' GLY . . . . . 0.441 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . -158.0 -87.46 0.06 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.453 1.096 . . . . 0.0 110.993 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 51' ' ' ASP . . . . . 0.441 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 0.1 OUTLIER 161.08 75.96 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.505 0.767 . . . . 0.0 109.261 -179.939 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -124.53 -146.13 6.81 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.443 1.089 . . . . 0.0 111.013 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 53' ' ' TYR . . . . . 0.71 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.1 OUTLIER -132.97 168.12 19.03 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.506 0.768 . . . . 0.0 110.991 -179.996 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.615 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -97.96 103.31 14.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.472 1.108 . . . . 0.0 109.378 179.955 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.587 HG22 ' HB3' ' A' ' 21' ' ' LYS . 2.3 p -94.64 134.24 37.43 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.525 1.141 . . . . 0.0 110.404 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.507 ' O ' HD12 ' A' ' 60' ' ' LEU . 0.3 OUTLIER -38.74 -46.98 1.32 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.105 . . . . 0.0 109.361 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.482 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 13.5 pt-20 -54.95 -46.58 75.03 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.47 1.106 . . . . 0.0 110.318 179.928 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.493 ' N ' ' O ' ' A' ' 55' ' ' THR . 23.7 tt0 -75.82 -40.09 55.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.415 1.072 . . . . 0.0 110.281 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.421 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.2 OUTLIER -52.05 -43.66 63.9 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.598 1.186 . . . . 0.0 110.993 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.507 HD12 ' O ' ' A' ' 56' ' ' LEU . 1.6 mt -80.22 -58.18 3.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.583 1.177 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 3.4 tp10 -46.83 -37.22 8.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 110.286 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 62' ' ' PHE . . . . . 0.454 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 64.6 t80 -66.97 -31.6 72.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 0.0 110.958 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 63' ' ' SER . . . . . 0.434 ' N ' ' O ' ' A' ' 60' ' ' LEU . 9.8 m -80.33 -35.49 35.51 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.474 1.108 . . . . 0.0 110.031 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 1.2 tt . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.322 179.983 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.492 ' O ' ' CB ' ' A' ' 8' ' ' LYS . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.236 -0.653 . . . . 0.0 109.236 . . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 5' ' ' ILE . . . . . 0.762 ' O ' HG23 ' A' ' 9' ' ' VAL . 0.1 OUTLIER -62.93 -28.94 45.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 109.279 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -69.7 -70.48 1.16 Allowed Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.494 1.122 . . . . 0.0 111.02 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.474 ' HB2' ' CD ' ' A' ' 4' ' ' LYS . 1.0 OUTLIER -54.02 -39.43 66.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 0.76 . . . . 0.0 109.312 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.492 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.0 OUTLIER -60.08 -48.38 81.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 0.0 109.257 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.762 HG23 ' O ' ' A' ' 5' ' ' ILE . 2.8 t -52.56 -54.62 14.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.155 . . . . 0.0 109.291 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.43 ' O ' ' N ' ' A' ' 13' ' ' LEU . 1.7 mp -56.53 -64.97 0.69 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 109.341 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' TYR . . . . . 0.973 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -43.84 -50.6 7.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.996 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.508 ' C ' ' CD ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -59.31 -34.09 71.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 109.273 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.43 ' N ' ' O ' ' A' ' 10' ' ' LEU . 0.1 OUTLIER -71.89 -69.73 0.37 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.511 1.132 . . . . 0.0 109.31 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 14' ' ' MET . . . . . 0.825 ' O ' HG23 ' A' ' 16' ' ' VAL . 21.4 ptp -48.98 -43.64 40.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 111.037 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.437 ' OD1' ' N ' ' A' ' 19' ' ' ASP . 32.2 t0 -41.6 96.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.356 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.825 HG23 ' O ' ' A' ' 14' ' ' MET . 36.9 t -110.77 -68.99 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.515 1.135 . . . . 0.0 109.361 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' ASP . . . . . 0.43 ' O ' ' CG ' ' A' ' 19' ' ' ASP . 0.0 OUTLIER -47.43 -61.22 2.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 179.975 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.411 ' N ' ' OD1' ' A' ' 17' ' ' ASP . . . -57.27 -34.55 67.77 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.476 1.11 . . . . 0.0 111.031 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' ASP . . . . . 0.437 ' N ' ' OD1' ' A' ' 15' ' ' ASP . 0.0 OUTLIER 48.51 24.21 0.72 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 0.766 . . . . 0.0 109.261 179.962 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -176.16 -66.49 0.06 OUTLIER Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.544 1.153 . . . . 0.0 110.958 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.756 ' CB ' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -96.96 151.42 19.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 0.775 . . . . 0.0 109.299 179.974 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.973 HD22 ' CD1' ' A' ' 11' ' ' TYR . 6.5 tp -95.46 92.62 6.76 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 0.0 109.335 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.671 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.3 p -91.9 162.23 14.5 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.139 . . . . 0.0 110.388 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.419 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -55.33 -66.84 0.34 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.267 179.955 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 10.0 tt0 -39.95 -49.27 2.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.251 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' GLU . . . . . 0.48 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 5.6 tt0 -62.05 -42.13 98.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.096 . . . . 0.0 110.324 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.707 HG13 ' CD2' ' A' ' 31' ' ' PHE . 1.0 OUTLIER -65.71 -70.83 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.261 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 28' ' ' THR . . . . . 0.776 HG23 ' CG1' ' A' ' 36' ' ' ILE . 43.9 m -44.12 -32.17 1.14 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.487 1.117 . . . . 0.0 110.417 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 13.9 t -65.81 -56.19 13.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 0.0 109.981 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 30' ' ' PHE . . . . . 0.539 ' CD1' ' HB2' ' A' ' 14' ' ' MET . 6.4 t80 -75.84 -33.86 60.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 110.961 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 31' ' ' PHE . . . . . 0.887 ' CD1' HG21 ' A' ' 39' ' ' VAL . 28.3 m-85 -80.04 -19.71 47.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.945 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 28' ' ' THR . 1.4 mttp -40.79 -29.55 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.586 1.179 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 33' ' ' LYS . . . . . 0.446 ' N ' ' C ' ' A' ' 31' ' ' PHE . 0.5 OUTLIER -92.64 -41.5 10.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 109.347 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.464 ' N ' ' O ' ' A' ' 31' ' ' PHE . 0.6 OUTLIER -66.15 -126.78 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.534 1.146 . . . . 0.0 109.66 179.963 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 35' ' ' GLY . . . . . 0.476 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -108.42 43.16 1.76 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.434 1.084 . . . . 0.0 111.042 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 36' ' ' ILE . . . . . 0.776 ' CG1' HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -35.67 -33.96 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.512 0.771 . . . . 0.0 109.344 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.476 ' N ' ' O ' ' A' ' 35' ' ' GLY . 4.7 mt-10 -65.46 -70.78 0.22 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.59 1.181 . . . . 0.0 110.289 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 12.7 tptt -56.86 -34.21 67.59 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.537 1.148 . . . . 0.0 109.324 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.887 HG21 ' CD1' ' A' ' 31' ' ' PHE . 66.2 t -69.86 -44.24 79.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.592 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -54.08 -39.22 66.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 12.4 tt0 -71.02 -47.58 57.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 110.308 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 4.4 mm100 -63.42 -48.92 75.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 0.0 110.289 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 43' ' ' VAL . . . . . 0.77 HG13 ' O ' ' A' ' 39' ' ' VAL . 8.5 m -62.55 -35.49 70.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.378 1.049 . . . . 0.0 109.303 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 6.4 mtt -61.68 -43.67 98.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 0.0 111.006 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 13.0 mttm -78.71 -20.2 50.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.251 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -77.98 -51.83 9.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.086 . . . . 0.0 109.343 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 5.0 t0 -84.41 51.63 2.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.266 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -89.14 47.31 1.48 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.39 1.057 . . . . 0.0 109.302 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 7.0 t-20 -119.03 -40.43 2.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.362 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 50' ' ' GLY . . . . . 0.402 ' C ' ' OD1' ' A' ' 51' ' ' ASP . . . 172.76 -58.39 0.15 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.498 1.124 . . . . 0.0 110.996 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 51' ' ' ASP . . . . . 0.402 ' OD1' ' C ' ' A' ' 50' ' ' GLY . 3.5 p-10 165.85 67.34 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 0.754 . . . . 0.0 109.295 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -111.77 -144.1 9.42 Favored Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.476 1.11 . . . . 0.0 110.976 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 53' ' ' TYR . . . . . 0.671 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.3 OUTLIER -145.31 166.81 24.47 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.465 0.744 . . . . 0.0 110.97 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.635 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.8 OUTLIER -98.87 101.94 12.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.562 1.164 . . . . 0.0 109.273 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.756 HG22 ' CB ' ' A' ' 21' ' ' LYS . 22.2 p -96.11 144.09 26.66 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.494 1.121 . . . . 0.0 110.426 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -41.0 -40.9 1.53 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 -179.902 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.443 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 13.4 pt-20 -63.87 -45.1 90.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.114 . . . . 0.0 110.249 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.477 ' N ' ' O ' ' A' ' 55' ' ' THR . 11.8 tt0 -75.29 -32.02 60.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.152 . . . . 0.0 110.274 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.464 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.2 OUTLIER -64.78 -38.3 90.53 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.533 1.146 . . . . 0.0 110.979 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 4.8 mt -80.42 -38.57 29.92 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -59.61 -36.11 75.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 110.323 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -80.32 -41.33 25.03 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 111.034 179.937 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 78.6 p -62.91 -25.22 68.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 110.014 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.456 1.098 . . . . 0.0 109.337 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.9 ttpt . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 5' ' ' ILE . . . . . 1.021 ' O ' HG23 ' A' ' 9' ' ' VAL . 0.2 OUTLIER -64.1 -36.18 76.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 109.287 -179.967 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -61.15 -61.42 6.95 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.438 1.086 . . . . 0.0 111.011 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.408 ' O ' ' HB3' ' A' ' 11' ' ' TYR . 1.1 mp -55.42 -36.44 66.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 0.76 . . . . 0.0 109.249 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 14.3 ttmt -65.54 -38.43 89.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 1.021 HG23 ' O ' ' A' ' 5' ' ' ILE . 74.5 t -60.07 -58.93 5.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.581 1.176 . . . . 0.0 109.216 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -51.84 -57.39 9.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' TYR . . . . . 1.055 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -55.11 -49.28 72.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 110.998 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.93 -34.42 67.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.465 1.103 . . . . 0.0 109.353 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -80.81 -25.59 37.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.541 1.151 . . . . 0.0 109.342 179.928 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' MET . . . . . 0.546 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 0.3 OUTLIER -72.03 -45.83 59.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.46 1.1 . . . . 0.0 110.972 179.956 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.414 ' HA ' ' OE2' ' A' ' 26' ' ' GLU . 6.3 t70 -48.21 94.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.437 1.085 . . . . 0.0 109.25 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.463 ' N ' ' O ' ' A' ' 14' ' ' MET . 3.7 t -111.95 -26.67 3.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.434 1.084 . . . . 0.0 109.257 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' ASP . . . . . 0.435 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 14.1 t0 -41.09 -81.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.279 -179.915 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 149.58 68.55 0.01 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.518 1.136 . . . . 0.0 110.985 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' ASP . . . . . 0.414 ' CB ' ' HE2' ' A' ' 21' ' ' LYS . 0.1 OUTLIER -161.78 -44.24 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 0.764 . . . . 0.0 109.339 179.962 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 110.64 -7.56 29.95 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.496 1.123 . . . . 0.0 110.973 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.722 ' CB ' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.51 148.8 22.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 0.77 . . . . 0.0 109.346 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 1.055 HD22 ' CD1' ' A' ' 11' ' ' TYR . 6.0 tp -95.85 91.37 6.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.63 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.7 OUTLIER -93.03 162.08 14.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 110.389 -179.962 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.456 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.0 OUTLIER -56.89 -66.22 0.48 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.234 -179.95 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 11.3 tt0 -39.95 -51.45 2.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 26' ' ' GLU . . . . . 0.435 ' OE2' ' N ' ' A' ' 17' ' ' ASP . 68.4 tt0 -64.52 -37.31 87.11 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.512 1.132 . . . . 0.0 110.271 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.724 HG12 ' N ' ' A' ' 28' ' ' THR . 0.9 OUTLIER -70.32 -70.7 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.099 . . . . 0.0 109.319 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 28' ' ' THR . . . . . 0.724 ' N ' HG12 ' A' ' 27' ' ' VAL . 1.2 m -41.86 -38.55 1.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.594 1.184 . . . . 0.0 110.381 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 21.4 t -61.87 -57.39 11.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.037 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 30' ' ' PHE . . . . . 0.493 ' CD1' ' HG3' ' A' ' 14' ' ' MET . 2.9 t80 -71.34 -33.52 69.68 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 110.941 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 31' ' ' PHE . . . . . 0.918 ' CE2' HG21 ' A' ' 39' ' ' VAL . 17.4 m-85 -77.73 -18.64 56.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 110.953 -179.949 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.457 ' N ' ' O ' ' A' ' 28' ' ' THR . 3.6 ttmt -48.94 -33.32 10.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 17.9 mttt -70.42 -33.89 71.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.448 1.092 . . . . 0.0 109.319 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.463 ' N ' ' O ' ' A' ' 31' ' ' PHE . 15.6 m170 -89.36 -137.32 0.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.448 1.093 . . . . 0.0 109.583 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' GLY . . . . . 0.541 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -112.66 48.6 0.92 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.481 1.113 . . . . 0.0 110.97 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 36' ' ' ILE . . . . . 0.541 ' C ' ' O ' ' A' ' 35' ' ' GLY . 2.0 tp -29.18 -45.4 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.565 0.803 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.799 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 42.3 mt-10 -30.88 -70.38 0.06 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.501 1.125 . . . . 0.0 110.292 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.439 ' O ' ' N ' ' A' ' 41' ' ' GLU . 0.0 OUTLIER -52.06 -67.14 0.28 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.517 1.135 . . . . 0.0 109.284 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.918 HG21 ' CE2' ' A' ' 31' ' ' PHE . 25.1 t -41.12 -33.9 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.555 0 O-C-N 124.522 1.139 . . . . 0.0 109.342 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.799 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -61.24 -52.11 66.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.452 1.095 . . . . 0.0 109.318 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 41' ' ' GLU . . . . . 0.439 ' N ' ' O ' ' A' ' 38' ' ' LYS . 6.3 tt0 -58.11 -45.93 86.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 0.0 110.303 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 42' ' ' GLN . . . . . 0.422 ' O ' ' HB2' ' A' ' 46' ' ' ALA . 2.2 mt-30 -69.15 -36.75 77.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 110.314 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 43' ' ' VAL . . . . . 0.524 HG23 ' O ' ' A' ' 39' ' ' VAL . 7.2 t -70.74 -39.12 75.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 109.29 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 5.9 ttp -63.48 -42.51 98.58 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.53 1.144 . . . . 0.0 111.045 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 13.4 mmtt -79.88 -22.46 42.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.273 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.422 ' HB2' ' O ' ' A' ' 42' ' ' GLN . . . -80.28 -50.15 10.6 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.489 1.118 . . . . 0.0 109.274 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 9.7 t0 -86.59 50.57 2.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.275 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -92.58 38.04 1.01 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -107.0 -23.73 12.23 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 50' ' ' GLY . . . . . 0.488 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . 159.39 -57.58 0.33 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.532 1.145 . . . . 0.0 111.02 179.93 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 51' ' ' ASP . . . . . 0.488 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 6.3 m-20 157.23 69.81 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.548 0.793 . . . . 0.0 109.386 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -114.72 -145.01 8.67 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.447 1.092 . . . . 0.0 110.999 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 53' ' ' TYR . . . . . 0.63 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.4 OUTLIER -141.97 167.4 22.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.434 0.726 . . . . 0.0 111.019 -179.976 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.628 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.8 OUTLIER -98.17 102.07 12.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 109.32 179.98 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.722 HG22 ' CB ' ' A' ' 21' ' ' LYS . 65.6 p -95.66 143.22 27.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.567 1.167 . . . . 0.0 110.406 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.435 ' C ' ' O ' ' A' ' 55' ' ' THR . 1.9 pp -37.56 -40.33 0.38 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 109.348 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.429 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 12.2 pt-20 -67.28 -51.35 53.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 110.273 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.457 ' N ' ' O ' ' A' ' 55' ' ' THR . 0.6 OUTLIER -66.8 -37.93 85.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.464 1.103 . . . . 0.0 110.269 -179.973 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.491 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.4 OUTLIER -60.5 -44.45 95.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.492 1.12 . . . . 0.0 110.959 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.421 ' O ' ' N ' ' A' ' 63' ' ' SER . 0.3 OUTLIER -68.56 -67.18 0.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.945 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -40.75 -37.33 0.74 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 110.258 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -53.85 -42.69 68.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.96 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 63' ' ' SER . . . . . 0.421 ' N ' ' O ' ' A' ' 60' ' ' LEU . 70.9 p -78.68 -28.76 45.32 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 0.0 110.009 -179.925 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 4.9 tt . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 109.313 -179.999 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.425 ' O ' ' C ' ' A' ' 5' ' ' ILE . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.247 0 N-CA-C 109.265 -0.642 . . . . 0.0 109.265 . . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 5' ' ' ILE . . . . . 0.502 ' O ' HG23 ' A' ' 9' ' ' VAL . 18.5 mt -38.89 -61.16 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 6' ' ' GLY . . . . . 0.44 ' O ' ' N ' ' A' ' 9' ' ' VAL . . . -38.18 -69.49 0.35 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.58 1.175 . . . . 0.0 110.939 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.2 mp -44.0 -39.8 4.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 0.775 . . . . 0.0 109.271 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.75 -42.03 78.11 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 -179.938 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.502 HG23 ' O ' ' A' ' 5' ' ' ILE . 98.2 t -52.43 -62.17 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 O-C-N 124.466 1.104 . . . . 0.0 109.339 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.435 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.6 OUTLIER -52.97 -58.96 5.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.277 179.974 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 11' ' ' TYR . . . . . 0.907 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -48.99 -57.52 6.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 110.976 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.67 -31.71 38.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.594 1.184 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 6.9 tt -80.31 -29.22 38.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.452 1.095 . . . . 0.0 109.262 -179.935 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' MET . . . . . 0.581 ' O ' HG12 ' A' ' 16' ' ' VAL . 6.7 mtt -70.22 -48.22 58.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 110.988 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.427 ' C ' ' O ' ' A' ' 14' ' ' MET . 3.3 t0 -38.23 99.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 109.302 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.581 HG12 ' O ' ' A' ' 14' ' ' MET . 2.5 p -129.06 87.16 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -168.11 -68.57 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.463 1.102 . . . . 0.0 109.411 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 142.35 46.88 0.05 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.472 1.107 . . . . 0.0 111.061 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' ASP . . . . . 0.413 ' CB ' ' HD3' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -137.33 -47.04 0.57 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 0.771 . . . . 0.0 109.296 -179.951 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 102.99 0.24 48.26 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.479 1.112 . . . . 0.0 111.057 -179.902 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.687 ' CB ' HG22 ' A' ' 55' ' ' THR . 4.0 pttt -98.47 152.32 19.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 0.792 . . . . 0.0 109.344 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.907 HD22 ' CD1' ' A' ' 11' ' ' TYR . 6.5 tp -96.4 90.65 5.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.752 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.8 p -93.03 159.69 15.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 110.327 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -59.54 -44.86 93.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.561 1.163 . . . . 0.0 109.339 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -52.58 -61.54 2.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.259 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 22.2 mt-10 -59.9 -30.42 69.01 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.513 1.133 . . . . 0.0 110.274 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.744 HG12 ' N ' ' A' ' 28' ' ' THR . 0.9 OUTLIER -69.28 -71.71 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.525 1.141 . . . . 0.0 109.288 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 28' ' ' THR . . . . . 0.813 HG23 HG13 ' A' ' 36' ' ' ILE . 54.4 m -43.63 -32.84 1.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 110.41 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.92 -55.52 14.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 110.025 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' PHE . . . . . 0.466 ' CD1' ' HG2' ' A' ' 14' ' ' MET . 8.3 t80 -74.54 -34.07 62.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.927 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 31' ' ' PHE . . . . . 0.718 ' CD1' HG21 ' A' ' 39' ' ' VAL . 28.9 m-85 -79.79 -19.3 48.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.11 . . . . 0.0 110.994 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.579 ' HA ' HG21 ' A' ' 36' ' ' ILE . 0.1 OUTLIER -42.45 -28.09 0.19 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.154 . . . . 0.0 109.304 179.946 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 33' ' ' LYS . . . . . 0.44 ' N ' ' C ' ' A' ' 31' ' ' PHE . 1.7 tmtp? -91.07 -40.52 11.57 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.464 ' N ' ' O ' ' A' ' 31' ' ' PHE . 49.6 m80 -70.33 -126.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 0.0 109.659 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' GLY . . . . . 0.47 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -109.79 43.53 1.7 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.538 1.149 . . . . 0.0 111.001 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 36' ' ' ILE . . . . . 0.813 HG13 HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -36.36 -33.77 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.458 0.74 . . . . 0.0 109.324 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.47 ' N ' ' O ' ' A' ' 35' ' ' GLY . 1.5 tt0 -65.43 -70.03 0.26 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 110.239 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.44 -34.48 69.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.337 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.718 HG21 ' CD1' ' A' ' 31' ' ' PHE . 73.0 t -71.45 -35.08 55.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.472 1.108 . . . . 0.0 109.308 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.681 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -61.84 -43.72 98.27 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.562 1.164 . . . . 0.0 109.336 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 38.3 tt0 -67.85 -47.22 69.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 110.342 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 42' ' ' GLN . . . . . 0.429 ' O ' ' HB2' ' A' ' 46' ' ' ALA . 0.4 OUTLIER -66.36 -36.8 83.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.407 1.067 . . . . 0.0 110.339 179.951 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 43' ' ' VAL . . . . . 0.571 HG23 ' O ' ' A' ' 39' ' ' VAL . 19.6 t -69.74 -44.38 79.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.56 1.162 . . . . 0.0 109.233 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -59.37 -40.77 87.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.559 1.162 . . . . 0.0 111.039 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 13.5 mttt -80.55 -22.61 40.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.52 1.137 . . . . 0.0 109.326 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.429 ' HB2' ' O ' ' A' ' 42' ' ' GLN . . . -75.55 -51.9 11.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.597 1.186 . . . . 0.0 109.306 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 47' ' ' ASP . . . . . 0.464 ' OD2' ' N ' ' A' ' 51' ' ' ASP . 20.0 t0 -51.76 -30.23 21.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.265 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 63.46 -79.21 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.423 1.077 . . . . 0.0 109.25 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 49' ' ' ASN . . . . . 0.442 ' N ' ' O ' ' A' ' 47' ' ' ASP . 1.5 t-20 -58.42 -29.41 66.08 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.566 1.166 . . . . 0.0 109.319 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 74.01 52.25 8.15 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.588 1.18 . . . . 0.0 110.985 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 51' ' ' ASP . . . . . 0.464 ' N ' ' OD2' ' A' ' 47' ' ' ASP . 4.4 t0 173.57 49.88 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.589 0.817 . . . . 0.0 109.282 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -159.38 145.34 11.28 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.545 1.153 . . . . 0.0 110.965 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 53' ' ' TYR . . . . . 0.752 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.6 OUTLIER -97.85 166.68 11.35 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.525 0.779 . . . . 0.0 110.986 -179.941 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.556 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.8 OUTLIER -101.57 107.77 22.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.518 1.136 . . . . 0.0 109.342 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.687 HG22 ' CB ' ' A' ' 21' ' ' LYS . 47.7 p -98.28 140.55 32.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 110.362 -179.913 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.406 ' C ' ' O ' ' A' ' 55' ' ' THR . 1.0 OUTLIER -39.55 -41.82 1.06 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.275 180.0 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.41 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 14.3 pt-20 -59.92 -49.65 76.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 110.346 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.443 ' N ' ' O ' ' A' ' 55' ' ' THR . 1.1 mm-40 -74.99 -45.24 43.36 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.394 1.059 . . . . 0.0 110.327 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.468 ' CD1' ' CG2' ' A' ' 54' ' ' ILE . 0.9 OUTLIER -50.35 -36.81 33.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 111.008 179.878 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.516 HD23 ' C ' ' A' ' 60' ' ' LEU . 7.6 tt -80.37 -63.3 1.44 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.562 1.164 . . . . 0.0 109.384 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -42.88 -36.56 1.54 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 110.281 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -76.63 -36.65 57.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.99 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 63' ' ' SER . . . . . 0.452 ' N ' ' O ' ' A' ' 60' ' ' LEU . 2.2 t -57.17 -49.32 76.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.586 1.179 . . . . 0.0 110.031 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.297 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.7 pttt . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 5' ' ' ILE . . . . . 0.743 HD13 HG23 ' A' ' 9' ' ' VAL . 0.4 OUTLIER -69.64 -27.67 34.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.435 1.085 . . . . 0.0 109.301 179.958 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -61.0 -65.6 3.2 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.509 1.131 . . . . 0.0 111.018 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.661 HD23 ' CZ ' ' A' ' 59' ' ' PHE . 2.0 tp -60.48 -49.18 78.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 0.746 . . . . 0.0 109.355 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.416 ' O ' ' CB ' ' A' ' 12' ' ' LYS . 0.1 OUTLIER -50.29 -35.09 25.79 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.46 1.1 . . . . 0.0 109.303 179.979 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.743 HG23 HD13 ' A' ' 5' ' ' ILE . 1.3 t -68.01 -63.98 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.397 1.061 . . . . 0.0 109.309 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.552 ' N ' HG12 ' A' ' 9' ' ' VAL . 0.4 OUTLIER -49.03 -55.25 12.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.295 -179.953 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 11' ' ' TYR . . . . . 0.84 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -54.72 -53.8 50.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.171 . . . . 0.0 110.98 -179.978 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.416 ' CB ' ' O ' ' A' ' 8' ' ' LYS . 0.0 OUTLIER -56.09 -34.97 66.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.298 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.446 ' HA ' HD13 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -80.48 -22.41 41.04 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.286 -179.953 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 14' ' ' MET . . . . . 0.945 ' O ' HG23 ' A' ' 16' ' ' VAL . 0.0 OUTLIER -78.46 -59.92 2.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 110.979 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.507 ' OD2' ' CA ' ' A' ' 20' ' ' GLY . 34.4 t0 -48.4 95.09 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.463 1.102 . . . . 0.0 109.333 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.945 HG23 ' O ' ' A' ' 14' ' ' MET . 90.1 t -114.74 -23.86 4.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.448 1.092 . . . . 0.0 109.265 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' ASP . . . . . 0.442 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 10.8 t70 -36.87 -47.82 0.71 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 0.0 109.274 -179.95 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 110.41 43.88 1.03 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.524 1.14 . . . . 0.0 110.972 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 57.3 m-20 -121.54 -51.46 2.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 0.79 . . . . 0.0 109.314 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' GLY . . . . . 0.507 ' CA ' ' OD2' ' A' ' 15' ' ' ASP . . . 121.85 -27.76 6.11 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.555 1.159 . . . . 0.0 111.012 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.924 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.25 152.69 18.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 0.743 . . . . 0.0 109.365 179.984 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.84 HD22 ' CD1' ' A' ' 11' ' ' TYR . 8.5 tp -95.68 91.81 6.28 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.525 1.141 . . . . 0.0 109.329 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.658 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.9 OUTLIER -92.05 162.44 14.36 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.435 1.084 . . . . 0.0 110.461 179.955 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.1 ttpt -61.22 -60.83 3.14 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -40.1 -55.77 2.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 0.0 110.332 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 26' ' ' GLU . . . . . 0.442 ' OE2' ' N ' ' A' ' 17' ' ' ASP . 86.2 tt0 -63.49 -33.9 76.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.157 . . . . 0.0 110.328 179.949 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.732 HG12 ' N ' ' A' ' 28' ' ' THR . 0.9 OUTLIER -68.59 -70.14 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.252 -179.951 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 28' ' ' THR . . . . . 0.777 HG23 HG13 ' A' ' 36' ' ' ILE . 1.4 m -45.33 -31.75 1.74 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.096 . . . . 0.0 110.419 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 29.0 t -65.9 -52.52 49.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.06 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' PHE . . . . . 0.46 ' CZ ' HG21 ' A' ' 16' ' ' VAL . 0.2 OUTLIER -79.81 -32.37 40.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 111.032 179.947 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 31' ' ' PHE . . . . . 0.701 ' CD1' HG21 ' A' ' 39' ' ' VAL . 23.0 m-85 -80.33 -19.25 46.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.469 1.106 . . . . 0.0 111.015 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.491 ' CB ' ' O ' ' A' ' 28' ' ' THR . 0.0 OUTLIER -44.4 -27.72 0.47 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 109.348 179.94 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 33' ' ' LYS . . . . . 0.416 ' N ' ' C ' ' A' ' 31' ' ' PHE . 33.6 tttt -83.58 -42.1 17.14 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 1.155 . . . . 0.0 109.246 -179.92 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.474 ' N ' ' O ' ' A' ' 31' ' ' PHE . 43.5 m80 -73.42 -129.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.619 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 35' ' ' GLY . . . . . 0.491 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -108.6 44.25 1.53 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.517 1.136 . . . . 0.0 110.956 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 36' ' ' ILE . . . . . 0.777 HG13 HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -33.71 -37.46 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.496 0.762 . . . . 0.0 109.278 -180.0 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.476 ' N ' ' O ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -48.18 -71.69 0.06 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 110.33 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.57 -56.48 20.82 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.545 1.153 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.701 HG21 ' CD1' ' A' ' 31' ' ' PHE . 39.3 t -43.01 -45.72 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.1 . . . . 0.0 109.238 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 36' ' ' ILE . . . -58.62 -47.17 85.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.275 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 5.9 tt0 -66.02 -46.44 77.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 110.303 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -63.89 -44.04 94.19 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 110.272 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 4.5 t -65.38 -39.31 84.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.127 . . . . 0.0 109.372 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -60.09 -42.27 94.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.557 1.161 . . . . 0.0 110.997 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -80.58 -19.98 44.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 109.224 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.41 ' O ' ' C ' ' A' ' 47' ' ' ASP . . . -75.21 -46.89 31.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.108 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 47' ' ' ASP . . . . . 0.487 ' O ' ' HB3' ' A' ' 48' ' ' ALA . 0.5 OUTLIER -39.62 -68.33 0.18 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.557 1.161 . . . . 0.0 109.289 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.487 ' HB3' ' O ' ' A' ' 47' ' ' ASP . . . 70.43 -59.56 0.52 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.511 1.132 . . . . 0.0 109.326 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 49' ' ' ASN . . . . . 0.444 ' C ' ' O ' ' A' ' 48' ' ' ALA . 37.1 t-20 -37.46 -54.37 1.12 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.536 1.148 . . . . 0.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 159.69 -42.05 0.46 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.572 1.17 . . . . 0.0 110.969 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 173.32 66.88 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 0.766 . . . . 0.0 109.286 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -116.89 -145.21 8.1 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.577 1.173 . . . . 0.0 111.003 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 53' ' ' TYR . . . . . 0.658 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.2 OUTLIER -139.9 166.79 23.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.554 0.796 . . . . 0.0 110.97 -179.935 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.628 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -98.3 102.15 13.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.461 1.101 . . . . 0.0 109.312 179.947 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.924 HG22 ' HB3' ' A' ' 21' ' ' LYS . 18.8 p -94.87 147.37 23.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.455 1.097 . . . . 0.0 110.408 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -43.12 -38.55 2.45 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 1.152 . . . . 0.0 109.294 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.47 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 13.3 pt-20 -67.27 -43.4 81.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 110.315 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.496 ' O ' ' CB ' ' A' ' 62' ' ' PHE . 8.6 tt0 -75.54 -29.38 59.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 110.316 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.661 ' CZ ' HD23 ' A' ' 7' ' ' LEU . 0.1 OUTLIER -76.97 -28.7 55.22 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.479 1.112 . . . . 0.0 110.996 179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -79.86 -45.16 19.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.324 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -73.11 -29.27 62.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.433 1.083 . . . . 0.0 110.273 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 62' ' ' PHE . . . . . 0.496 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 1.4 t80 -61.38 -41.57 97.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 111.003 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -78.55 -35.0 46.69 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.442 1.088 . . . . 0.0 109.939 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 2.6 tp . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.546 1.154 . . . . 0.0 109.345 179.947 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.448 ' HE2' HD22 ' A' ' 7' ' ' LEU . 5.0 tptt . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' ILE . . . . . 0.823 ' O ' HG23 ' A' ' 9' ' ' VAL . 0.4 OUTLIER -60.84 -25.85 36.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 109.306 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -67.55 -68.71 1.57 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.404 1.065 . . . . 0.0 110.956 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.448 HD22 ' HE2' ' A' ' 4' ' ' LYS . 1.1 tp -50.32 -36.58 32.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 0.757 . . . . 0.0 109.259 -179.953 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 9.6 ttpt -69.16 -43.43 74.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.295 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.823 HG23 ' O ' ' A' ' 5' ' ' ILE . 2.6 t -52.65 -62.67 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 109.236 -179.905 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.46 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.3 OUTLIER -52.63 -49.71 64.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 109.295 -179.965 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 11' ' ' TYR . . . . . 1.048 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -55.0 -60.08 3.86 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.561 1.163 . . . . 0.0 111.028 179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.483 ' C ' ' CD ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -53.33 -33.43 53.4 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.134 . . . . 0.0 109.273 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -78.72 -24.92 44.62 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.447 1.092 . . . . 0.0 109.314 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' MET . . . . . 0.515 ' HE1' ' HG2' ' A' ' 26' ' ' GLU . 2.0 ttp -77.1 -56.73 4.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 111.022 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 12.5 t0 -42.88 96.62 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.457 1.098 . . . . 0.0 109.293 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.458 ' N ' ' O ' ' A' ' 14' ' ' MET . 9.3 p -114.29 -30.41 2.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' ASP . . . . . 0.44 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 7.3 t70 -40.75 -30.02 0.11 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.499 1.124 . . . . 0.0 109.337 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.433 ' N ' ' C ' ' A' ' 16' ' ' VAL . . . 86.85 67.02 1.35 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.483 1.114 . . . . 0.0 111.02 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 81.8 m-20 -139.51 -46.71 0.46 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 0.748 . . . . 0.0 109.362 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 115.39 -28.14 8.05 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.472 1.107 . . . . 0.0 111.035 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.9 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.05 153.08 18.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 0.77 . . . . 0.0 109.325 179.954 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 1.048 HD22 ' CD1' ' A' ' 11' ' ' TYR . 6.7 tp -95.35 92.19 6.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.166 . . . . 0.0 109.318 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.639 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.9 OUTLIER -91.82 162.07 14.59 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.565 1.166 . . . . 0.0 110.406 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.655 ' O ' HG22 ' A' ' 28' ' ' THR . 0.1 OUTLIER -62.57 -63.15 1.31 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 179.958 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -39.19 -53.94 1.83 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 110.345 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' GLU . . . . . 0.515 ' HG2' ' HE1' ' A' ' 14' ' ' MET . 77.0 tt0 -64.19 -35.32 80.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.095 . . . . 0.0 110.285 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.727 HG12 ' N ' ' A' ' 28' ' ' THR . 0.9 OUTLIER -67.4 -69.76 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 28' ' ' THR . . . . . 0.727 ' N ' HG12 ' A' ' 27' ' ' VAL . 1.6 t -45.16 -34.73 2.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.407 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 40.7 t -62.53 -51.5 67.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.987 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' PHE . . . . . 0.469 ' CG ' ' HG2' ' A' ' 14' ' ' MET . 1.7 t80 -80.62 -32.37 36.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 111.041 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 31' ' ' PHE . . . . . 1.084 ' CE2' HG21 ' A' ' 39' ' ' VAL . 15.5 m-85 -77.29 -22.3 52.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 0.0 110.965 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.521 ' CG ' ' O ' ' A' ' 28' ' ' THR . 2.1 mttp -52.62 -35.06 53.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 19.4 tttm -68.99 -30.48 68.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.314 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 33.7 m-70 -93.8 -136.3 0.19 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.55 1.156 . . . . 0.0 109.559 -179.937 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 35' ' ' GLY . . . . . 0.525 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -110.44 47.37 1.05 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 36' ' ' ILE . . . . . 0.79 ' C ' HD13 ' A' ' 36' ' ' ILE . 0.0 OUTLIER -30.63 -42.09 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.491 0.759 . . . . 0.0 109.328 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.783 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 15.8 mt-10 -33.4 -70.13 0.08 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.574 1.171 . . . . 0.0 110.271 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.0 tptt -45.43 -55.64 5.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.424 1.077 . . . . 0.0 109.311 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 1.084 HG21 ' CE2' ' A' ' 31' ' ' PHE . 41.2 t -57.33 -29.51 33.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.128 . . . . 0.0 109.312 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.783 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -58.88 -48.78 80.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.31 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -72.26 -48.94 38.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 110.344 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.44 -54.63 44.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 110.317 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 43' ' ' VAL . . . . . 0.681 HG12 ' O ' ' A' ' 39' ' ' VAL . 2.3 p -61.95 -36.49 74.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.26 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.498 ' CG ' ' O ' ' A' ' 40' ' ' ALA . 3.8 mtt -53.24 -49.52 66.66 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.479 1.112 . . . . 0.0 110.989 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 11.2 mmtm -80.48 -19.74 45.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.6 ' HB3' ' HA ' ' A' ' 43' ' ' VAL . . . -70.4 -56.63 6.2 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.108 . . . . 0.0 109.366 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 12.2 t0 -83.32 56.62 3.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -107.92 78.84 1.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.244 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 32.3 t30 -169.19 -41.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.276 179.938 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 50' ' ' GLY . . . . . 0.501 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . -154.4 -85.12 0.05 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.549 1.156 . . . . 0.0 111.069 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 51' ' ' ASP . . . . . 0.501 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 1.8 p30 155.61 67.7 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.477 0.751 . . . . 0.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -116.25 -148.47 9.09 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.464 1.103 . . . . 0.0 110.934 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 53' ' ' TYR . . . . . 0.639 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.2 OUTLIER -129.57 167.84 17.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.48 0.753 . . . . 0.0 111.0 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.677 ' CG2' ' CD2' ' A' ' 59' ' ' PHE . 0.8 OUTLIER -98.17 102.96 14.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.425 1.078 . . . . 0.0 109.344 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.9 HG22 ' HB3' ' A' ' 21' ' ' LYS . 20.0 p -94.74 138.26 32.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 110.418 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.424 ' C ' ' O ' ' A' ' 55' ' ' THR . 0.4 OUTLIER -38.28 -44.2 0.86 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.419 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 11.6 pt-20 -58.61 -47.92 82.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.427 1.079 . . . . 0.0 110.24 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.496 ' O ' ' CB ' ' A' ' 62' ' ' PHE . 1.2 tp10 -75.17 -39.16 60.5 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.468 1.105 . . . . 0.0 110.301 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.677 ' CD2' ' CG2' ' A' ' 54' ' ' ILE . 0.2 OUTLIER -52.08 -41.45 62.4 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.472 1.107 . . . . 0.0 111.065 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 3.1 tt -80.18 -58.67 3.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.28 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 7.6 mm-40 -49.18 -32.78 10.92 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.564 1.165 . . . . 0.0 110.347 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 62' ' ' PHE . . . . . 0.496 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 75.6 t80 -80.02 -35.42 37.3 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 111.068 179.93 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 8.4 t -70.79 -44.91 65.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.005 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 7.6 tt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.098 . . . . 0.0 109.302 -179.989 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 8' ' ' LYS . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.314 -0.625 . . . . 0.0 109.314 . . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 5' ' ' ILE . . . . . 0.787 ' O ' HG23 ' A' ' 9' ' ' VAL . 1.1 tt -77.04 -38.15 27.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.429 1.08 . . . . 0.0 109.31 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -63.17 -56.52 19.92 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.507 1.129 . . . . 0.0 111.06 179.943 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.472 HD12 ' HA ' ' A' ' 7' ' ' LEU . 4.8 tp -63.23 -45.93 89.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 0.739 . . . . 0.0 109.302 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.497 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.5 OUTLIER -58.89 -34.6 71.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.296 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.787 HG23 ' O ' ' A' ' 5' ' ' ILE . 2.6 t -63.61 -59.52 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.275 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.426 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.2 OUTLIER -54.52 -57.13 12.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.965 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 11' ' ' TYR . . . . . 0.833 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -50.8 -55.09 18.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.14 . . . . 0.0 111.003 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.1 tmtt? -53.78 -33.79 57.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.935 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -80.11 -27.27 39.19 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.526 1.141 . . . . 0.0 109.367 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' MET . . . . . 0.528 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 1.7 mmt -70.31 -47.28 61.87 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 110.968 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.402 ' HA ' ' OE2' ' A' ' 26' ' ' GLU . 10.1 t70 -44.81 95.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.348 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.471 ' N ' ' O ' ' A' ' 14' ' ' MET . 9.0 p -115.93 -34.96 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 109.341 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 17' ' ' ASP . . . . . 0.404 ' C ' ' O ' ' A' ' 16' ' ' VAL . 1.9 t0 -39.79 -60.18 1.04 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.281 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 123.13 79.13 0.45 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.475 1.109 . . . . 0.0 110.894 179.935 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' ASP . . . . . 0.48 ' CB ' ' HE3' ' A' ' 21' ' ' LYS . 0.5 OUTLIER -162.16 -45.85 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 0.78 . . . . 0.0 109.215 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 114.15 -18.3 18.72 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.45 1.094 . . . . 0.0 111.017 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.783 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.59 154.56 17.46 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.507 0.769 . . . . 0.0 109.284 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.833 HD22 ' CD1' ' A' ' 11' ' ' TYR . 7.3 tp -95.76 90.86 5.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.73 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.5 p -93.03 161.54 14.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 110.361 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.1 ttpm? -58.8 -65.77 0.61 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.549 1.155 . . . . 0.0 109.282 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -39.89 -53.98 2.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.129 . . . . 0.0 110.258 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 26' ' ' GLU . . . . . 0.454 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 65.7 tt0 -62.32 -36.4 82.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.113 . . . . 0.0 110.299 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.685 HG12 ' N ' ' A' ' 28' ' ' THR . 1.2 t -68.09 -70.6 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.14 . . . . 0.0 109.315 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 28' ' ' THR . . . . . 0.852 HG23 ' CG1' ' A' ' 36' ' ' ILE . 19.7 m -42.95 -33.54 0.81 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.487 1.117 . . . . 0.0 110.413 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 23.2 t -64.23 -57.92 8.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 109.958 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -73.95 -31.83 63.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.408 1.068 . . . . 0.0 111.003 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 31' ' ' PHE . . . . . 0.808 ' CE2' HG21 ' A' ' 39' ' ' VAL . 22.5 m-85 -80.14 -18.24 50.33 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 0.0 111.009 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 28' ' ' THR . 0.1 OUTLIER -39.14 -30.87 0.06 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 0.0 109.237 -179.988 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 33' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 31' ' ' PHE . 0.0 OUTLIER -92.09 -42.3 10.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.477 ' N ' ' O ' ' A' ' 31' ' ' PHE . 16.7 m-70 -65.81 -124.85 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.574 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 35' ' ' GLY . . . . . 0.501 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -109.82 43.84 1.63 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.525 1.14 . . . . 0.0 110.979 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 36' ' ' ILE . . . . . 0.852 ' CG1' HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -35.93 -32.81 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.472 0.748 . . . . 0.0 109.317 179.913 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.501 ' N ' ' O ' ' A' ' 35' ' ' GLY . 32.7 mt-10 -75.6 -64.53 1.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 110.345 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -53.53 -41.91 66.87 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.808 HG21 ' CE2' ' A' ' 31' ' ' PHE . 1.4 p -68.96 -41.29 81.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 109.246 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.797 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -51.8 -37.6 52.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.561 1.163 . . . . 0.0 109.28 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 7.6 tt0 -76.75 -43.91 35.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 110.304 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 87.3 mt-30 -63.34 -45.74 89.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.574 1.171 . . . . 0.0 110.301 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 43' ' ' VAL . . . . . 0.774 HG22 ' O ' ' A' ' 39' ' ' VAL . 26.8 m -63.75 -42.26 95.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.354 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 44' ' ' MET . . . . . 0.439 ' HB2' ' O ' ' A' ' 40' ' ' ALA . 0.2 OUTLIER -54.91 -46.34 74.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.099 . . . . 0.0 111.042 179.937 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 38.3 mttt -78.66 -19.78 51.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 109.282 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.465 ' HB3' ' HA ' ' A' ' 43' ' ' VAL . . . -77.55 -52.29 9.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.269 -179.939 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 47' ' ' ASP . . . . . 0.447 ' OD2' ' N ' ' A' ' 51' ' ' ASP . 4.0 t0 -59.5 -36.35 75.88 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.503 1.127 . . . . 0.0 109.273 -179.952 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.429 ' HB3' ' O ' ' A' ' 47' ' ' ASP . . . 67.59 -75.2 0.06 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.547 1.155 . . . . 0.0 109.262 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 49' ' ' ASN . . . . . 0.412 ' N ' ' O ' ' A' ' 47' ' ' ASP . 0.8 OUTLIER -64.62 -32.46 74.13 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.463 1.102 . . . . 0.0 109.33 -179.943 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 50' ' ' GLY . . . . . 0.409 ' O ' ' HB2' ' A' ' 51' ' ' ASP . . . 78.35 61.41 2.48 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.485 1.115 . . . . 0.0 110.995 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 51' ' ' ASP . . . . . 0.447 ' N ' ' OD2' ' A' ' 47' ' ' ASP . 25.3 t0 172.2 50.28 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 0.792 . . . . 0.0 109.261 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -162.12 144.22 9.51 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.479 1.112 . . . . 0.0 111.018 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 53' ' ' TYR . . . . . 0.73 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.5 OUTLIER -98.42 166.96 11.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.568 0.805 . . . . 0.0 110.931 -179.945 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.555 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.8 OUTLIER -101.63 107.79 22.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 109.335 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.783 HG22 ' HB3' ' A' ' 21' ' ' LYS . 42.9 p -98.39 144.37 27.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 110.365 -179.952 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 3.6 pp -40.25 -40.23 1.09 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.255 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.445 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 12.0 pt-20 -65.42 -47.33 76.6 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.538 1.149 . . . . 0.0 110.212 -179.918 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.485 ' O ' ' CB ' ' A' ' 62' ' ' PHE . 3.7 tt0 -72.4 -34.16 67.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 110.23 -179.923 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.486 ' CD1' ' CG2' ' A' ' 54' ' ' ILE . 0.3 OUTLIER -65.48 -35.09 79.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 110.999 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.416 ' O ' ' N ' ' A' ' 63' ' ' SER . 0.3 OUTLIER -79.92 -65.39 1.01 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.473 1.108 . . . . 0.0 109.312 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 29.0 tt0 -43.96 -36.93 2.66 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.573 1.171 . . . . 0.0 110.288 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 62' ' ' PHE . . . . . 0.485 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 40.2 t80 -68.28 -38.89 82.15 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.502 1.126 . . . . 0.0 110.973 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 63' ' ' SER . . . . . 0.416 ' N ' ' O ' ' A' ' 60' ' ' LEU . 4.9 m -76.1 -25.46 55.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.426 1.078 . . . . 0.0 110.027 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 2.2 tt . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 -179.978 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 63.3 mt -57.21 -57.46 9.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.303 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' GLY . . . . . 0.4 ' O ' ' HB ' ' A' ' 9' ' ' VAL . . . -45.37 -64.89 2.1 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.486 1.116 . . . . 0.0 110.953 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.403 HD12 ' HA ' ' A' ' 7' ' ' LEU . 2.0 tp -49.32 -36.36 20.9 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 0.773 . . . . 0.0 109.318 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 3.3 ttpm? -67.14 -39.16 86.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.334 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.4 ' HB ' ' O ' ' A' ' 6' ' ' GLY . 55.3 t -59.62 -57.01 13.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 0.0 109.315 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.9 -50.43 66.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.11 . . . . 0.0 109.271 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' TYR . . . . . 0.988 ' CD1' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -60.13 -50.22 74.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.438 1.086 . . . . 0.0 111.066 179.957 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.497 ' C ' ' CD ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -58.29 -32.5 68.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.485 1.116 . . . . 0.0 109.359 179.947 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 14.3 tp -79.47 -65.38 1.01 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' MET . . . . . 0.749 ' O ' HG23 ' A' ' 16' ' ' VAL . 16.7 mtt -51.23 -47.04 62.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.437 1.086 . . . . 0.0 110.964 -179.936 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.48 ' CB ' ' O ' ' A' ' 11' ' ' TYR . 16.4 t0 -39.69 98.35 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.544 1.152 . . . . 0.0 109.277 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.749 HG23 ' O ' ' A' ' 14' ' ' MET . 13.5 t -113.51 -62.16 2.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.414 1.071 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' ASP . . . . . 0.42 ' O ' ' CG ' ' A' ' 19' ' ' ASP . 0.9 OUTLIER -48.76 -67.11 0.3 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.29 -179.939 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -57.34 -30.24 61.22 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.525 1.141 . . . . 0.0 110.994 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' ASP . . . . . 0.42 ' CG ' ' O ' ' A' ' 17' ' ' ASP . 0.0 OUTLIER 47.94 26.94 1.05 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 0.756 . . . . 0.0 109.332 180.0 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 20' ' ' GLY . . . . . 0.442 ' N ' ' OD2' ' A' ' 15' ' ' ASP . . . -177.67 -66.22 0.06 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.489 1.118 . . . . 0.0 111.021 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.909 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.89 154.29 17.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 0.785 . . . . 0.0 109.326 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.988 HD13 ' CD1' ' A' ' 11' ' ' TYR . 10.1 tp -96.21 91.73 6.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.317 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.649 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.5 p -92.9 160.65 14.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 110.407 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 27' ' ' VAL . 2.6 ttpp -52.84 -66.2 0.43 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 0.0 109.378 179.9 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -40.68 -47.15 2.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 110.329 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 26' ' ' GLU . . . . . 0.478 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 4.3 tt0 -60.86 -43.11 98.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 110.271 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.954 HG13 ' CD1' ' A' ' 31' ' ' PHE . 53.2 t -70.06 -71.02 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.547 1.154 . . . . 0.0 109.282 -179.915 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' THR . . . . . 0.667 HG23 ' CG1' ' A' ' 36' ' ' ILE . 96.5 m -35.86 -40.07 0.18 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.082 . . . . 0.0 110.409 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 48.0 t -65.61 -69.95 0.27 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 110.002 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 30' ' ' PHE . . . . . 0.586 ' CE2' ' HA ' ' A' ' 14' ' ' MET . 1.8 t80 -56.43 -35.37 67.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 111.062 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 31' ' ' PHE . . . . . 1.016 ' CD2' HG11 ' A' ' 39' ' ' VAL . 18.6 m-85 -80.17 -18.0 50.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 111.02 179.95 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.725 ' HA ' HG21 ' A' ' 36' ' ' ILE . 0.3 OUTLIER -38.83 -30.94 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.234 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 33' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 31' ' ' PHE . 0.2 OUTLIER -87.99 -47.57 8.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.446 ' N ' ' O ' ' A' ' 31' ' ' PHE . 26.9 m80 -63.06 -130.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 109.542 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 35' ' ' GLY . . . . . 0.476 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -109.6 44.28 1.53 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.498 1.124 . . . . 0.0 110.983 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 36' ' ' ILE . . . . . 0.725 HG21 ' HA ' ' A' ' 32' ' ' LYS . 0.0 OUTLIER -37.36 -31.86 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.422 0.719 . . . . 0.0 109.349 179.988 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.476 ' N ' ' O ' ' A' ' 35' ' ' GLY . 78.6 mt-10 -65.67 -70.7 0.22 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.468 1.105 . . . . 0.0 110.312 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -58.22 -31.83 67.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.113 . . . . 0.0 109.31 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 1.016 HG11 ' CD2' ' A' ' 31' ' ' PHE . 78.3 t -73.15 -37.45 52.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.627 1.205 . . . . 0.0 109.344 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.651 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -58.58 -48.18 81.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 1.14 . . . . 0.0 109.29 179.953 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -64.12 -49.43 72.24 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.522 1.139 . . . . 0.0 110.37 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 3.6 mm-40 -61.56 -47.15 86.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 110.332 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 43' ' ' VAL . . . . . 0.404 ' HA ' ' HB3' ' A' ' 46' ' ' ALA . 24.1 t -65.11 -40.56 89.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 109.385 179.899 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 1.1 ttm -55.49 -45.07 77.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.424 1.078 . . . . 0.0 110.958 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 7.7 tttt -80.31 -20.25 44.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.423 1.077 . . . . 0.0 109.351 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.405 ' O ' ' C ' ' A' ' 47' ' ' ASP . . . -68.82 -52.32 31.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 109.354 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 47' ' ' ASP . . . . . 0.539 ' O ' ' HB3' ' A' ' 48' ' ' ALA . 0.6 OUTLIER -40.14 -69.64 0.13 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.315 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.539 ' HB3' ' O ' ' A' ' 47' ' ' ASP . . . 73.26 -58.62 0.59 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 49' ' ' ASN . . . . . 0.43 ' C ' ' O ' ' A' ' 48' ' ' ALA . 55.5 t30 -38.44 -52.17 1.56 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.263 -179.944 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 161.59 -49.29 0.35 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.493 1.121 . . . . 0.0 111.018 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 7.4 t0 178.23 59.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 0.77 . . . . 0.0 109.308 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -105.96 -144.43 12.26 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.482 1.114 . . . . 0.0 111.014 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 53' ' ' TYR . . . . . 0.649 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.5 OUTLIER -141.66 166.05 25.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 0.756 . . . . 0.0 110.982 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.629 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -99.62 101.96 12.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.337 179.939 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.909 HG22 ' HB3' ' A' ' 21' ' ' LYS . 39.7 p -94.83 145.26 25.01 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.507 1.129 . . . . 0.0 110.457 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.464 ' H ' HD12 ' A' ' 56' ' ' LEU . 4.8 mp -40.91 -39.69 1.21 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.574 1.171 . . . . 0.0 109.313 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.455 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 11.8 pt-20 -64.9 -46.42 81.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.257 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.465 ' N ' ' O ' ' A' ' 55' ' ' THR . 3.3 tt0 -74.44 -37.46 63.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.298 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.478 ' CD1' ' CG2' ' A' ' 54' ' ' ILE . 0.3 OUTLIER -61.76 -35.06 77.03 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.453 1.095 . . . . 0.0 110.968 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -78.95 -56.37 4.44 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -51.31 -27.14 8.75 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.594 1.184 . . . . 0.0 110.338 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 45.3 t80 -55.05 -53.66 52.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 110.995 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 5.0 t -76.83 -27.77 55.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 110.048 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 7.7 tp . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.394 179.921 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.451 -0.384 0 N-CA-C 109.378 -0.601 . . . . 0.0 109.378 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' ILE . . . . . 0.72 HD13 HG23 ' A' ' 9' ' ' VAL . 0.4 OUTLIER -66.36 -26.16 37.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 179.98 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -70.31 -69.85 1.31 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.532 1.145 . . . . 0.0 110.993 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 6.6 mp -53.32 -43.89 67.98 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.479 0.752 . . . . 0.0 109.285 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 7.2 tmtt? -53.22 -68.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.298 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.72 HG23 HD13 ' A' ' 5' ' ' ILE . 3.3 t -46.03 -40.02 3.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.346 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -50.06 -70.46 0.09 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.389 1.056 . . . . 0.0 109.298 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' TYR . . . . . 0.767 ' CD1' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -62.89 -48.57 78.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 0.0 111.03 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.619 ' N ' ' CG ' ' A' ' 11' ' ' TYR . 0.2 OUTLIER -53.79 -25.77 20.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 109.232 -179.934 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.508 ' CB ' ' O ' ' A' ' 9' ' ' VAL . 1.0 OUTLIER -79.38 -47.46 15.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.242 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 14' ' ' MET . . . . . 0.78 ' HG3' HG23 ' A' ' 16' ' ' VAL . 4.4 tpt -63.01 -70.77 0.19 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.449 1.093 . . . . 0.0 111.012 -179.929 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.443 ' O ' ' O ' ' A' ' 14' ' ' MET . 34.6 t70 39.42 91.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.546 1.154 . . . . 0.0 109.306 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.78 HG23 ' HG3' ' A' ' 14' ' ' MET . 47.0 t -111.43 56.02 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 17' ' ' ASP . . . . . 0.429 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 26.9 t0 -147.29 -58.98 0.27 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.416 1.072 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 116.94 67.84 0.39 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.516 1.135 . . . . 0.0 111.034 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -167.94 -42.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 0.744 . . . . 0.0 109.321 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 106.26 0.29 38.03 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.462 1.101 . . . . 0.0 110.959 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.701 ' CB ' HG22 ' A' ' 55' ' ' THR . 5.7 pttt -97.59 150.81 20.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.419 0.717 . . . . 0.0 109.312 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.767 HD13 ' CD1' ' A' ' 11' ' ' TYR . 10.0 tp -95.81 91.91 6.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.228 -179.913 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.606 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.7 OUTLIER -94.57 164.74 12.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 110.39 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.461 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.4 OUTLIER -54.32 -70.4 0.1 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.559 1.162 . . . . 0.0 109.263 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 -39.41 -48.62 1.96 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.103 . . . . 0.0 110.31 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 26' ' ' GLU . . . . . 0.473 ' O ' ' CB ' ' A' ' 30' ' ' PHE . 11.8 tt0 -60.22 -42.62 95.58 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.525 1.141 . . . . 0.0 110.285 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.645 HG13 ' CD1' ' A' ' 31' ' ' PHE . 2.6 t -72.35 -63.54 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 28' ' ' THR . . . . . 0.51 ' HA ' ' CG1' ' A' ' 36' ' ' ILE . 5.3 m -34.73 -59.82 0.46 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.438 1.086 . . . . 0.0 110.364 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 29' ' ' SER . . . . . 0.456 ' O ' ' N ' ' A' ' 32' ' ' LYS . 0.3 OUTLIER -61.77 -65.33 0.71 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.105 . . . . 0.0 110.014 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 30' ' ' PHE . . . . . 0.473 ' CB ' ' O ' ' A' ' 26' ' ' GLU . 1.8 t80 -43.41 -45.11 6.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 110.988 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 31' ' ' PHE . . . . . 0.978 ' CE2' HG21 ' A' ' 39' ' ' VAL . 13.4 m-85 -80.05 -20.3 45.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 110.979 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.473 ' N ' ' O ' ' A' ' 28' ' ' THR . 5.5 tmmm? -45.72 -25.97 0.57 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 33' ' ' LYS . . . . . 0.411 ' N ' ' C ' ' A' ' 31' ' ' PHE . 0.7 OUTLIER -77.49 -42.84 34.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 109.312 179.949 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.482 ' N ' ' O ' ' A' ' 31' ' ' PHE . 4.8 m80 -81.45 -134.21 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.553 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 35' ' ' GLY . . . . . 0.544 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -105.4 45.24 1.33 Allowed Glycine 0 CA--C 1.531 1.083 0 O-C-N 124.559 1.162 . . . . 0.0 111.001 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 36' ' ' ILE . . . . . 0.77 HD13 ' O ' ' A' ' 36' ' ' ILE . 0.0 OUTLIER -29.23 -49.99 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.555 0.797 . . . . 0.0 109.26 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.784 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 1.1 mm-40 -32.2 -59.45 0.29 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.329 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.93 -69.99 0.13 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.511 1.132 . . . . 0.0 109.321 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.978 HG21 ' CE2' ' A' ' 31' ' ' PHE . 0.3 OUTLIER -44.31 -30.55 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 109.295 -179.969 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.784 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -59.34 -53.99 51.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.364 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -71.5 -43.49 66.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.341 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -60.14 -55.45 33.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 110.308 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 43' ' ' VAL . . . . . 0.697 HG23 ' O ' ' A' ' 39' ' ' VAL . 94.5 t -59.39 -40.38 81.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.393 1.058 . . . . 0.0 109.302 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 3.4 ttt -53.27 -45.39 68.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 111.028 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.1 mttm -80.45 -19.94 44.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.556 1.16 . . . . 0.0 109.268 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.504 ' HB3' ' HA ' ' A' ' 43' ' ' VAL . . . -77.01 -53.76 7.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.13 . . . . 0.0 109.338 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 33.2 t0 -88.72 54.28 2.98 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.454 1.096 . . . . 0.0 109.32 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -104.73 -21.48 13.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 109.28 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 5.1 t-20 -72.83 -14.32 61.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -164.59 -123.36 0.65 Allowed Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.471 1.107 . . . . 0.0 110.989 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 9.8 t0 177.58 60.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 0.763 . . . . 0.0 109.32 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -122.97 -151.05 8.22 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.548 1.155 . . . . 0.0 110.981 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 53' ' ' TYR . . . . . 0.606 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.3 OUTLIER -121.86 166.03 15.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 0.783 . . . . 0.0 110.973 179.981 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.655 ' CG2' ' CD2' ' A' ' 59' ' ' PHE . 0.7 OUTLIER -98.74 102.84 13.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.566 1.166 . . . . 0.0 109.304 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.701 HG22 ' CB ' ' A' ' 21' ' ' LYS . 41.3 p -95.69 141.91 28.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.541 1.151 . . . . 0.0 110.36 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.883 HD22 ' O ' ' A' ' 56' ' ' LEU . 0.1 OUTLIER -36.43 -41.97 0.31 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.296 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.505 ' N ' HD13 ' A' ' 56' ' ' LEU . 14.7 pt-20 -65.98 -50.07 65.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.329 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.508 ' N ' ' O ' ' A' ' 55' ' ' THR . 1.1 tp10 -68.93 -40.83 78.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 110.289 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.655 ' CD2' ' CG2' ' A' ' 54' ' ' ILE . 0.2 OUTLIER -56.9 -43.53 81.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 110.995 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -71.21 -67.46 0.51 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -43.06 -30.89 0.48 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.119 . . . . 0.0 110.403 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 62' ' ' PHE . . . . . 0.467 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 12.5 t80 -79.02 -51.61 9.36 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.504 1.127 . . . . 0.0 111.024 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 4.4 t -59.27 -29.2 67.4 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.096 . . . . 0.0 110.041 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 109.323 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.466 ' O ' ' CB ' ' A' ' 8' ' ' LYS . 6.6 mtpm? . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' ILE . . . . . 0.948 ' O ' HG23 ' A' ' 9' ' ' VAL . 47.3 mt -66.46 -68.2 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.445 1.091 . . . . 0.0 109.301 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -38.58 -68.69 0.43 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.457 1.098 . . . . 0.0 111.008 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.511 HD23 ' CZ ' ' A' ' 59' ' ' PHE . 1.4 tp -47.41 -49.87 23.99 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 0.76 . . . . 0.0 109.274 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.466 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.5 OUTLIER -54.84 -43.34 72.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.548 1.155 . . . . 0.0 109.324 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.948 HG23 ' O ' ' A' ' 5' ' ' ILE . 21.0 t -55.31 -69.06 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.602 1.189 . . . . 0.0 109.339 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.439 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.2 OUTLIER -49.64 -49.79 45.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.272 179.961 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 11' ' ' TYR . . . . . 0.934 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.4 OUTLIER -53.8 -56.94 13.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.573 1.171 . . . . 0.0 110.973 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -55.86 -30.02 60.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 109.337 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.3 tp -80.3 -28.78 38.17 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.54 1.15 . . . . 0.0 109.324 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' MET . . . . . 0.66 ' HB3' HD11 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -76.56 -47.43 22.56 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.441 1.088 . . . . 0.0 110.98 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.413 ' HA ' ' OE2' ' A' ' 26' ' ' GLU . 1.2 t70 -61.53 86.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.105 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.417 ' O ' ' C ' ' A' ' 17' ' ' ASP . 10.1 t -111.56 -23.73 4.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 109.339 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 17' ' ' ASP . . . . . 0.417 ' C ' ' O ' ' A' ' 16' ' ' VAL . 24.2 t70 -39.34 -44.06 1.26 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 0.0 109.31 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 110.6 16.5 10.06 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.474 1.109 . . . . 0.0 110.981 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 59.1 m-20 -96.8 -44.33 7.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 0.799 . . . . 0.0 109.262 -179.935 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 112.57 -27.26 10.05 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.504 1.127 . . . . 0.0 110.999 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.8 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.1 OUTLIER -96.58 149.41 21.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 0.771 . . . . 0.0 109.232 -179.963 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.934 HD22 ' CD1' ' A' ' 11' ' ' TYR . 2.6 tp -94.81 92.07 6.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 0.0 109.238 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 23' ' ' THR . . . . . 0.824 ' O ' HG23 ' A' ' 27' ' ' VAL . 1.7 p -92.15 159.56 15.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 0.0 110.449 179.924 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 28' ' ' THR . 0.3 OUTLIER -53.37 -56.63 15.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.219 -179.976 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -45.78 -60.27 2.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 110.254 -179.918 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' GLU . . . . . 0.413 ' OE2' ' HA ' ' A' ' 15' ' ' ASP . 85.7 tt0 -60.3 -31.91 70.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.579 1.175 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 1.046 HG13 ' CD1' ' A' ' 31' ' ' PHE . 40.0 t -70.66 -71.48 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.252 -179.921 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 28' ' ' THR . . . . . 0.731 HG23 HG12 ' A' ' 36' ' ' ILE . 23.2 m -40.51 -33.48 0.27 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 110.385 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 23.2 t -67.83 -58.89 3.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.431 1.082 . . . . 0.0 110.014 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 30' ' ' PHE . . . . . 0.561 ' CD1' ' HG3' ' A' ' 14' ' ' MET . 0.6 OUTLIER -71.77 -32.42 67.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 0.0 111.016 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 31' ' ' PHE . . . . . 1.046 ' CD1' HG13 ' A' ' 27' ' ' VAL . 27.0 m-85 -80.61 -18.01 49.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.098 . . . . 0.0 110.991 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.483 ' CD ' ' O ' ' A' ' 28' ' ' THR . 1.0 OUTLIER -39.7 -29.73 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 109.28 -179.926 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 33' ' ' LYS . . . . . 0.459 ' N ' ' C ' ' A' ' 31' ' ' PHE . 17.8 mtpt -79.61 -50.79 10.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 109.326 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.478 ' N ' ' O ' ' A' ' 31' ' ' PHE . 1.6 m-70 -67.44 -134.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.58 1.175 . . . . 0.0 109.566 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 35' ' ' GLY . . . . . 0.546 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -120.8 51.7 0.77 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.579 1.175 . . . . 0.0 110.954 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 36' ' ' ILE . . . . . 0.731 HG12 HG23 ' A' ' 28' ' ' THR . 0.4 OUTLIER -29.05 -50.02 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.517 0.775 . . . . 0.0 109.303 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.859 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 39.3 mt-10 -33.22 -70.69 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 110.345 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -48.86 -66.76 0.35 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.536 1.148 . . . . 0.0 109.314 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.872 HG21 ' CE2' ' A' ' 31' ' ' PHE . 57.9 t -43.3 -32.17 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.41 1.069 . . . . 0.0 109.306 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 40' ' ' ALA . . . . . 0.859 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -60.81 -52.77 63.67 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.449 1.093 . . . . 0.0 109.318 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -58.8 -46.69 87.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 42' ' ' GLN . . . . . 0.414 ' O ' ' HB2' ' A' ' 46' ' ' ALA . 1.9 tt0 -66.29 -39.68 89.52 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 0.0 110.329 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 43' ' ' VAL . . . . . 0.453 HG23 ' O ' ' A' ' 39' ' ' VAL . 6.1 t -68.38 -38.88 80.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.68 -44.59 96.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 0.0 110.957 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 27.5 mttt -80.43 -19.62 45.73 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.521 1.138 . . . . 0.0 109.352 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.414 ' HB2' ' O ' ' A' ' 42' ' ' GLN . . . -65.74 -59.03 4.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 109.299 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 47' ' ' ASP . . . . . 0.429 ' O ' ' N ' ' A' ' 49' ' ' ASN . 1.1 p30 -68.95 -13.65 62.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.167 . . . . 0.0 109.36 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.402 ' O ' ' C ' ' A' ' 49' ' ' ASN . . . 65.85 -75.99 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.13 . . . . 0.0 109.345 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 49' ' ' ASN . . . . . 0.429 ' N ' ' O ' ' A' ' 47' ' ' ASP . 47.1 t30 -40.46 -47.99 2.7 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.552 1.158 . . . . 0.0 109.387 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 50' ' ' GLY . . . . . 0.408 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . 104.87 53.78 0.79 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.497 1.123 . . . . 0.0 111.009 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 51' ' ' ASP . . . . . 0.422 ' N ' ' OD1' ' A' ' 51' ' ' ASP . 4.1 p30 162.68 61.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 0.788 . . . . 0.0 109.289 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -136.39 -146.31 5.18 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.455 1.097 . . . . 0.0 111.036 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 53' ' ' TYR . . . . . 0.669 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.4 OUTLIER -165.09 167.91 17.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 0.753 . . . . 0.0 111.024 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.571 ' O ' HG22 ' A' ' 54' ' ' ILE . 1.0 OUTLIER -99.26 103.91 15.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.118 . . . . 0.0 109.321 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.8 HG22 ' HB3' ' A' ' 21' ' ' LYS . 44.0 p -97.26 138.44 34.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 110.445 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.444 ' C ' ' O ' ' A' ' 55' ' ' THR . 0.4 OUTLIER -36.59 -41.2 0.29 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.296 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 57' ' ' GLU . . . . . 0.426 ' CG ' ' N ' ' A' ' 58' ' ' GLU . 11.0 pt-20 -68.0 -53.68 24.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 110.336 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.426 ' N ' ' CG ' ' A' ' 57' ' ' GLU . 0.4 OUTLIER -62.22 -40.0 94.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 110.372 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.547 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.2 OUTLIER -64.51 -36.03 82.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 111.005 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -73.0 -57.87 3.72 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.449 1.093 . . . . 0.0 109.262 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -53.98 -31.55 51.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 110.236 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 17.0 t80 -42.16 -43.52 3.37 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.527 1.142 . . . . 0.0 111.022 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 63' ' ' SER . . . . . 0.462 ' CB ' ' HD2' ' A' ' 4' ' ' LYS . 3.5 t -80.2 -42.5 23.22 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.471 1.107 . . . . 0.0 109.983 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' SER . . . . . 0.404 ' C ' ' N ' ' A' ' 3' ' ' ASP . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.999 -0.371 . . . . 0.0 109.999 . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ASP . . . . . 0.651 ' HA ' HG22 ' A' ' 5' ' ' ILE . 2.5 m-20 -48.99 -23.22 1.05 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.409 ' C ' ' O ' ' A' ' 2' ' ' ASP . 4.1 m-20 -39.69 -41.74 1.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 109.332 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.478 ' O ' ' CB ' ' A' ' 8' ' ' LYS . 0.9 OUTLIER -170.3 33.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 109.339 -179.983 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.651 HG22 ' HA ' ' A' ' 2' ' ' ASP . 6.5 tp -59.69 -57.15 12.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 109.264 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.524 ' N ' HG23 ' A' ' 5' ' ' ILE . . . -71.41 -58.18 5.63 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.513 1.133 . . . . 0.0 111.027 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -42.64 -38.97 2.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 0.74 . . . . 0.0 109.273 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.478 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.5 OUTLIER -73.29 -46.42 49.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.317 179.965 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.542 HG23 ' O ' ' A' ' 5' ' ' ILE . 3.3 t -49.79 -62.38 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.547 1.155 . . . . 0.0 109.282 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.48 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.7 OUTLIER -56.11 -50.37 71.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.3 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 11' ' ' TYR . . . . . 0.6 ' CE1' ' HB2' ' A' ' 22' ' ' LEU . 0.2 OUTLIER -51.9 -58.09 7.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.145 . . . . 0.0 111.007 -179.981 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.82 -32.47 52.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -80.25 -26.0 39.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' MET . . . . . 0.492 ' HG3' ' CD2' ' A' ' 30' ' ' PHE . 0.0 OUTLIER -75.23 -55.45 5.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 111.01 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.41 ' HA ' ' OE2' ' A' ' 26' ' ' GLU . 4.8 t70 -40.34 96.62 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.536 HG11 ' CD1' ' A' ' 30' ' ' PHE . 10.5 p -113.56 -22.71 4.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ASP . . . . . 0.451 ' OD1' ' N ' ' A' ' 18' ' ' GLY . 1.8 t0 -38.87 -78.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.451 ' N ' ' OD1' ' A' ' 17' ' ' ASP . . . 145.76 62.29 0.02 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.537 1.148 . . . . 0.0 111.031 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -159.56 -49.04 0.05 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 0.765 . . . . 0.0 109.305 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 118.69 -7.15 13.64 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.493 1.121 . . . . 0.0 111.018 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.743 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.39 148.85 22.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 0.776 . . . . 0.0 109.256 -179.964 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.6 ' HB2' ' CE1' ' A' ' 11' ' ' TYR . 10.2 tp -95.35 92.23 6.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.108 . . . . 0.0 109.331 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.666 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.2 p -92.61 161.02 14.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 110.397 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.469 ' O ' ' N ' ' A' ' 27' ' ' VAL . 2.0 tttt -59.24 -67.39 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.316 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -39.99 -54.16 2.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.301 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.41 ' OE2' ' HA ' ' A' ' 15' ' ' ASP . 69.5 tt0 -62.46 -35.28 78.82 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 110.304 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.703 HG13 ' CD1' ' A' ' 31' ' ' PHE . 1.3 t -67.16 -71.29 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.532 1.145 . . . . 0.0 109.252 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' THR . . . . . 0.946 HG23 HG13 ' A' ' 36' ' ' ILE . 1.9 m -44.85 -32.17 1.49 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.456 1.097 . . . . 0.0 110.401 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -63.61 -54.47 35.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.018 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.536 ' CD1' HG11 ' A' ' 16' ' ' VAL . 1.6 t80 -79.9 -32.96 40.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 111.041 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' PHE . . . . . 0.703 ' CD1' HG13 ' A' ' 27' ' ' VAL . 24.3 m-85 -78.8 -18.48 54.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.093 . . . . 0.0 110.972 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.65 ' HA ' HG21 ' A' ' 36' ' ' ILE . 0.5 OUTLIER -41.26 -28.66 0.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.311 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.438 ' N ' ' C ' ' A' ' 31' ' ' PHE . 8.9 tttt -88.8 -44.37 10.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.465 ' N ' ' O ' ' A' ' 31' ' ' PHE . 34.6 m170 -67.04 -130.67 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.586 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.47 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -107.24 43.46 1.69 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.531 1.145 . . . . 0.0 111.011 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' ILE . . . . . 0.946 HG13 HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -36.37 -33.12 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.46 0.741 . . . . 0.0 109.286 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.47 ' N ' ' O ' ' A' ' 35' ' ' GLY . 7.4 mt-10 -65.33 -70.51 0.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.84 -33.31 68.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 0.0 109.283 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.62 HG21 ' CD2' ' A' ' 31' ' ' PHE . 77.9 t -71.69 -38.0 64.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.66 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -58.24 -46.3 86.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 16.5 tt0 -64.45 -51.35 63.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.286 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 3.8 mm-40 -62.3 -39.43 92.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 110.27 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 43' ' ' VAL . . . . . 0.439 HG23 ' O ' ' A' ' 39' ' ' VAL . 12.5 t -67.23 -43.92 87.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.108 . . . . 0.0 109.268 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.12 -43.81 78.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.992 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 21.2 mmtt -80.56 -19.81 44.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.261 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -68.98 -57.0 6.08 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' ASP . . . . . 0.412 ' O ' ' C ' ' A' ' 48' ' ' ALA . 0.3 OUTLIER -42.26 -59.46 1.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.412 ' C ' ' O ' ' A' ' 47' ' ' ASP . . . 39.05 49.58 1.65 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.285 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 43.5 t30 -146.7 -46.95 0.19 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 109.34 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 162.3 -57.5 0.29 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.506 1.129 . . . . 0.0 111.005 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 6.3 t70 176.38 66.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 0.77 . . . . 0.0 109.251 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -113.31 -143.04 8.48 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.504 1.127 . . . . 0.0 110.97 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' TYR . . . . . 0.666 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.3 OUTLIER -146.9 167.49 23.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.525 0.779 . . . . 0.0 111.001 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.629 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -98.64 102.09 12.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 -179.983 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.743 HG22 ' HB3' ' A' ' 21' ' ' LYS . 68.2 p -95.6 147.78 23.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 110.4 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.677 ' O ' HD12 ' A' ' 60' ' ' LEU . 1.2 mp -40.33 -39.78 1.03 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.271 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.463 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 18.4 pt-20 -66.91 -47.39 71.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.532 1.145 . . . . 0.0 110.255 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.463 ' N ' ' HG3' ' A' ' 57' ' ' GLU . 2.3 tt0 -70.41 -33.32 71.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.278 -179.948 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.453 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.1 OUTLIER -66.12 -39.64 90.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 110.996 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.677 HD12 ' O ' ' A' ' 56' ' ' LEU . 1.8 mt -80.75 -27.0 36.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 5.5 tt0 -71.39 -34.64 70.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.554 1.159 . . . . 0.0 110.291 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -74.42 -29.93 61.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 111.038 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -78.09 -27.7 48.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.988 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 50.6 tp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.261 -179.975 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 11.3 t . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.017 -0.364 . . . . 0.0 110.017 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ASP . . . . . 0.436 ' O ' HG22 ' A' ' 5' ' ' ILE . 0.5 OUTLIER -63.59 -26.2 68.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.279 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.509 ' O ' ' CD ' ' A' ' 4' ' ' LYS . 22.7 t70 -80.8 49.19 1.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.552 1.157 . . . . 0.0 109.323 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.509 ' CD ' ' O ' ' A' ' 3' ' ' ASP . 0.3 OUTLIER 173.51 -32.26 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.782 ' O ' HG23 ' A' ' 9' ' ' VAL . 6.6 tp -39.77 -55.08 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.52 1.138 . . . . 0.0 109.362 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.528 ' N ' HG23 ' A' ' 5' ' ' ILE . . . -59.21 -65.64 3.32 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.474 1.109 . . . . 0.0 110.999 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.5 tp -44.55 -39.45 4.92 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.516 0.774 . . . . 0.0 109.259 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 9.8 ttpp -64.15 -46.05 85.79 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.534 1.146 . . . . 0.0 109.361 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.782 HG23 ' O ' ' A' ' 5' ' ' ILE . 73.3 t -51.41 -60.0 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.463 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.7 OUTLIER -57.81 -49.01 78.07 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 109.395 179.919 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 11' ' ' TYR . . . . . 0.641 ' HD1' HD11 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -53.24 -56.08 19.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 111.001 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.43 -34.11 60.75 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.531 1.144 . . . . 0.0 109.272 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.1 tp -80.35 -23.61 40.41 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 1.127 . . . . 0.0 109.322 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' MET . . . . . 0.467 ' HA ' ' CE2' ' A' ' 30' ' ' PHE . 0.1 OUTLIER -73.76 -56.91 4.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.439 1.087 . . . . 0.0 110.942 -179.924 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.435 ' C ' ' O ' ' A' ' 14' ' ' MET . 11.2 t0 -38.2 98.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.337 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.454 ' N ' ' O ' ' A' ' 14' ' ' MET . 9.9 p -115.39 -35.18 2.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.259 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ASP . . . . . 0.422 ' C ' ' O ' ' A' ' 16' ' ' VAL . 4.2 t70 -38.74 -71.79 0.07 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.526 1.141 . . . . 0.0 109.344 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 134.5 43.09 0.13 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.513 1.133 . . . . 0.0 111.037 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 26.2 m-20 -128.84 -43.64 1.36 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.527 0.781 . . . . 0.0 109.309 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.29 -23.02 10.79 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.462 1.101 . . . . 0.0 111.036 -179.932 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.969 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -96.2 147.8 23.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.438 0.728 . . . . 0.0 109.32 179.928 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.641 HD11 ' HD1' ' A' ' 11' ' ' TYR . 5.8 mt -94.74 94.44 8.11 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.461 1.1 . . . . 0.0 109.38 179.932 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.601 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.2 p -92.41 161.24 14.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.563 1.164 . . . . 0.0 110.411 -179.937 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.443 ' O ' ' N ' ' A' ' 27' ' ' VAL . 12.2 ttmt -54.73 -66.37 0.41 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.532 1.145 . . . . 0.0 109.349 179.925 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -40.44 -56.24 2.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.439 1.087 . . . . 0.0 110.346 179.943 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 82.3 tt0 -63.03 -33.32 75.18 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.437 1.086 . . . . 0.0 110.301 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.63 HG12 ' N ' ' A' ' 28' ' ' THR . 1.8 t -68.69 -71.14 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.34 179.917 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' THR . . . . . 0.793 HG23 HG13 ' A' ' 36' ' ' ILE . 15.6 m -43.48 -35.68 1.73 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 110.378 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 12.7 t -62.16 -58.61 7.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.443 1.089 . . . . 0.0 110.039 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.467 ' CE2' ' HA ' ' A' ' 14' ' ' MET . 1.7 t80 -72.59 -34.91 67.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 111.023 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' PHE . . . . . 0.948 ' CE2' HG21 ' A' ' 39' ' ' VAL . 17.3 m-85 -75.7 -19.72 58.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.446 1.091 . . . . 0.0 111.031 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.499 ' CB ' ' O ' ' A' ' 28' ' ' THR . 8.1 mmtt -55.46 -20.67 13.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 109.319 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.3 tttm -85.65 -19.32 31.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.32 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.403 ' N ' ' O ' ' A' ' 31' ' ' PHE . 3.8 m80 -106.22 -132.77 0.32 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 0.0 109.545 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.529 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -105.59 43.59 1.64 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.513 1.133 . . . . 0.0 110.974 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' ILE . . . . . 0.793 HG13 HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -29.8 -44.62 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.539 0.788 . . . . 0.0 109.391 -179.99 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.843 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -40.74 -60.29 1.19 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.119 . . . . 0.0 110.27 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.417 ' N ' ' O ' ' A' ' 35' ' ' GLY . 5.4 mttm -51.88 -63.32 1.18 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.536 1.148 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.948 HG21 ' CE2' ' A' ' 31' ' ' PHE . 0.4 OUTLIER -50.94 -28.21 6.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.285 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.843 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -60.22 -53.47 57.29 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 23.0 tt0 -69.82 -44.79 69.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.14 . . . . 0.0 110.321 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -60.99 -54.75 41.07 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.47 1.106 . . . . 0.0 110.267 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' VAL . . . . . 0.674 HG12 ' O ' ' A' ' 39' ' ' VAL . 1.8 p -64.98 -27.88 43.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.39 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.502 ' CG ' ' O ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -61.05 -48.64 80.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 111.052 179.909 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 3.2 mmpt? -80.5 -21.99 41.38 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.506 1.129 . . . . 0.0 109.267 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.544 ' HB3' ' HA ' ' A' ' 43' ' ' VAL . . . -76.87 -51.84 10.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 109.333 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 8.2 t0 -83.54 51.84 2.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.295 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -80.7 -15.47 56.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.308 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 13.4 t30 -56.93 -27.5 61.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 109.28 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 50' ' ' GLY . . . . . 0.465 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . 153.82 -55.48 0.43 Allowed Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.479 1.112 . . . . 0.0 110.969 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 51' ' ' ASP . . . . . 0.465 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 6.3 m-20 159.07 70.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 0.758 . . . . 0.0 109.328 -179.935 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -103.72 -136.52 8.99 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.483 1.115 . . . . 0.0 110.998 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 53' ' ' TYR . . . . . 0.601 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.3 OUTLIER -156.42 169.22 25.1 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.548 0.793 . . . . 0.0 111.008 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.617 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -97.42 102.84 13.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.306 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.969 HG22 ' HB3' ' A' ' 21' ' ' LYS . 71.0 p -97.46 142.21 29.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 110.402 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.437 ' C ' ' O ' ' A' ' 55' ' ' THR . 0.6 OUTLIER -37.34 -40.47 0.35 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.107 . . . . 0.0 109.241 179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.424 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 13.5 pt-20 -68.03 -51.98 40.72 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.526 1.141 . . . . 0.0 110.284 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.446 ' O ' ' CD1' ' A' ' 62' ' ' PHE . 0.6 OUTLIER -64.6 -40.41 95.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 110.283 -179.99 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.465 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.2 OUTLIER -63.69 -35.96 82.28 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.562 1.164 . . . . 0.0 111.006 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -78.95 -66.76 0.82 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 0.0 109.307 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -40.81 -38.84 0.99 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.528 1.143 . . . . 0.0 110.319 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 62' ' ' PHE . . . . . 0.446 ' CD1' ' O ' ' A' ' 58' ' ' GLU . 0.4 OUTLIER -46.97 -43.19 19.01 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.454 1.096 . . . . 0.0 111.01 179.957 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 4.7 t -79.46 -46.04 18.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.431 1.082 . . . . 0.0 110.034 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.432 1.082 . . . . 0.0 109.299 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 11.3 t . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.001 -0.37 . . . . 0.0 110.001 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ASP . . . . . 0.876 ' HA ' HD12 ' A' ' 5' ' ' ILE . 0.4 OUTLIER -66.99 -35.73 80.6 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.473 1.108 . . . . 0.0 109.357 179.929 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 6.4 m-20 -60.42 -27.49 67.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.255 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.474 ' HG2' ' CB ' ' A' ' 63' ' ' SER . 0.2 OUTLIER -85.6 -38.85 17.98 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.505 1.128 . . . . 0.0 109.251 -179.905 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.876 HD12 ' HA ' ' A' ' 2' ' ' ASP . 18.2 mt -59.26 -61.9 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.517 1.135 . . . . 0.0 109.279 -179.942 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.413 ' O ' ' N ' ' A' ' 9' ' ' VAL . . . -42.31 -66.11 1.14 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.514 1.134 . . . . 0.0 111.038 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -46.97 -39.43 12.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 0.75 . . . . 0.0 109.252 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -67.52 -38.89 84.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.573 1.171 . . . . 0.0 109.321 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.64 HG23 ' O ' ' A' ' 5' ' ' ILE . 98.1 t -56.92 -57.51 9.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.467 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.1 OUTLIER -58.91 -50.52 73.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.135 . . . . 0.0 109.251 -179.963 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 11' ' ' TYR . . . . . 0.763 ' CD1' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -55.26 -58.2 8.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 110.965 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.404 ' CD ' ' C ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -54.77 -32.29 59.85 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.545 1.153 . . . . 0.0 109.309 -179.958 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -80.43 -24.81 39.36 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.485 1.116 . . . . 0.0 109.308 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' MET . . . . . 0.529 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 0.3 OUTLIER -76.08 -47.4 24.72 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.491 1.119 . . . . 0.0 110.967 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.2 t70 -53.22 90.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.43 1.081 . . . . 0.0 109.322 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.455 ' N ' ' O ' ' A' ' 14' ' ' MET . 12.6 t -114.84 -32.65 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.289 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ASP . . . . . 0.445 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 20.6 t0 -39.43 -34.02 0.19 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.402 ' N ' ' C ' ' A' ' 16' ' ' VAL . . . 98.04 80.97 1.57 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.464 1.102 . . . . 0.0 111.015 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 8.9 m-20 -161.0 -53.9 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.45 0.735 . . . . 0.0 109.261 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 117.17 -22.66 10.27 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.474 1.109 . . . . 0.0 110.976 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.815 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -96.93 147.94 23.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 0.779 . . . . 0.0 109.338 179.941 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.763 HD13 ' CD1' ' A' ' 11' ' ' TYR . 9.4 tp -94.94 92.11 6.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.881 HG22 ' HB3' ' A' ' 53' ' ' TYR . 4.9 p -91.88 156.73 17.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 110.449 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.414 ' HG3' ' N ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -58.53 -39.3 79.75 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.467 1.104 . . . . 0.0 109.279 179.996 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.414 ' N ' ' HG3' ' A' ' 24' ' ' LYS . 1.5 tt0 -59.92 -56.83 16.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.084 . . . . 0.0 110.252 -179.94 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.445 ' OE2' ' N ' ' A' ' 17' ' ' ASP . 63.4 tt0 -63.52 -31.46 72.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.319 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.647 HG12 ' N ' ' A' ' 28' ' ' THR . 1.4 t -70.09 -70.93 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.346 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' THR . . . . . 0.647 ' N ' HG12 ' A' ' 27' ' ' VAL . 6.1 t -45.29 -32.44 1.98 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 110.369 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 9.1 t -67.52 -50.1 60.33 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.587 1.179 . . . . 0.0 110.024 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -80.74 -29.8 36.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.14 . . . . 0.0 110.976 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' PHE . . . . . 0.689 ' CE2' HG21 ' A' ' 39' ' ' VAL . 14.2 m-85 -79.9 -19.06 49.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 111.018 179.942 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.98 -20.24 3.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 109.364 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -87.37 -28.31 22.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.431 ' N ' ' O ' ' A' ' 31' ' ' PHE . 67.3 m80 -93.84 -129.9 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 0.0 109.572 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.529 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -105.49 42.96 1.77 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.482 1.114 . . . . 0.0 111.051 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 36' ' ' ILE . . . . . 0.529 ' C ' ' O ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -29.86 -53.58 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.541 0.789 . . . . 0.0 109.289 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.782 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 38.2 mt-10 -37.87 -57.73 0.99 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.085 . . . . 0.0 110.279 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.454 ' N ' ' O ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -52.85 -66.32 0.41 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 109.291 179.949 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.689 HG21 ' CE2' ' A' ' 31' ' ' PHE . 0.4 OUTLIER -49.0 -30.64 3.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.521 1.138 . . . . 0.0 109.344 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.782 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -58.45 -50.32 74.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 27.2 tt0 -71.85 -48.61 44.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.117 . . . . 0.0 110.265 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -57.07 -52.21 66.18 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.59 1.182 . . . . 0.0 110.281 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 43' ' ' VAL . . . . . 0.678 HG23 ' O ' ' A' ' 39' ' ' VAL . 97.5 t -61.22 -40.06 84.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 109.233 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 3.8 mtt -52.5 -47.76 66.4 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.431 1.082 . . . . 0.0 111.033 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 11.6 mmtt -80.23 -19.35 47.11 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.488 1.117 . . . . 0.0 109.287 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.558 ' HB3' ' HA ' ' A' ' 43' ' ' VAL . . . -74.94 -53.98 8.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.152 . . . . 0.0 109.309 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 47' ' ' ASP . . . . . 0.448 ' OD2' ' N ' ' A' ' 52' ' ' GLY . 8.1 t0 -101.78 56.0 0.82 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.413 1.071 . . . . 0.0 109.337 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -94.28 -29.25 15.15 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -69.83 -12.11 61.37 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.466 1.103 . . . . 0.0 109.291 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -166.72 -123.34 0.65 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.503 1.127 . . . . 0.0 111.004 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 7.9 t0 175.69 57.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 0.742 . . . . 0.0 109.265 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 52' ' ' GLY . . . . . 0.448 ' N ' ' OD2' ' A' ' 47' ' ' ASP . . . -103.19 -146.91 17.8 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.503 1.127 . . . . 0.0 111.062 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 53' ' ' TYR . . . . . 0.881 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.4 OUTLIER -130.74 166.87 19.83 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.548 0.793 . . . . 0.0 111.005 179.968 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.62 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.8 OUTLIER -99.05 101.77 12.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.456 1.098 . . . . 0.0 109.353 179.934 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.815 HG22 ' HB3' ' A' ' 21' ' ' LYS . 72.5 p -95.85 143.84 26.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.339 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.425 ' C ' ' O ' ' A' ' 55' ' ' THR . 4.5 mp -38.53 -40.96 0.62 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.158 . . . . 0.0 109.25 -179.924 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.45 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 14.1 pt-20 -65.24 -50.27 66.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.099 . . . . 0.0 110.296 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.456 ' N ' ' O ' ' A' ' 55' ' ' THR . 7.9 tt0 -69.14 -38.63 78.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.266 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.485 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.3 OUTLIER -62.51 -34.5 77.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.406 1.066 . . . . 0.0 111.011 179.995 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -77.72 -57.14 3.97 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.533 1.145 . . . . 0.0 109.284 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 23.2 tt0 -48.84 -39.31 25.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.288 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -46.06 -49.59 16.16 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.591 1.182 . . . . 0.0 110.993 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 63' ' ' SER . . . . . 0.474 ' CB ' ' HG2' ' A' ' 4' ' ' LYS . 14.8 t -75.78 -52.16 11.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 0.0 109.957 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 109.312 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 11.2 t . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.047 -0.353 . . . . 0.0 110.047 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -61.87 -25.34 67.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.289 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -64.27 -21.9 66.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.301 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.08 -36.0 9.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.127 . . . . 0.0 109.356 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.974 ' O ' HG23 ' A' ' 9' ' ' VAL . 0.3 OUTLIER -52.33 -31.12 14.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 179.924 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.442 ' O ' ' N ' ' A' ' 9' ' ' VAL . . . -66.65 -69.28 1.4 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.512 1.132 . . . . 0.0 110.999 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mp -46.51 -35.17 5.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 0.761 . . . . 0.0 109.334 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.535 ' HD2' HD23 ' A' ' 56' ' ' LEU . 22.1 ttpt -67.67 -41.09 84.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.367 179.934 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.974 HG23 ' O ' ' A' ' 5' ' ' ILE . 44.6 t -58.39 -44.46 88.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.311 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.471 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.0 OUTLIER -70.93 -46.7 61.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 11' ' ' TYR . . . . . 0.891 ' CD1' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -60.51 -55.97 27.03 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 0.0 110.968 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.464 ' HB3' HD21 ' A' ' 56' ' ' LEU . 0.0 OUTLIER -54.48 -41.62 69.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.558 1.161 . . . . 0.0 109.279 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.559 HD13 ' O ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -72.18 -34.07 68.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.278 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 14' ' ' MET . . . . . 0.995 ' O ' HG23 ' A' ' 16' ' ' VAL . 1.4 ttp -71.52 -41.27 69.41 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.567 1.167 . . . . 0.0 110.948 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.494 ' OD2' ' CA ' ' A' ' 20' ' ' GLY . 5.8 t70 -43.55 96.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.363 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.995 HG23 ' O ' ' A' ' 14' ' ' MET . 76.5 t -128.47 78.56 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.288 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -148.87 -57.15 0.21 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.302 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 130.18 42.96 0.2 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.428 1.08 . . . . 0.0 111.076 -179.938 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 19.1 p-10 -137.4 -48.09 0.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.596 0.821 . . . . 0.0 109.272 -179.927 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' GLY . . . . . 0.494 ' CA ' ' OD2' ' A' ' 15' ' ' ASP . . . 103.01 -6.9 51.95 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.496 1.122 . . . . 0.0 110.97 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.613 ' CG ' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -98.15 155.1 17.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 0.782 . . . . 0.0 109.327 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.891 HD13 ' CD1' ' A' ' 11' ' ' TYR . 6.7 tp -96.53 91.8 5.95 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 109.368 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.591 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.7 OUTLIER -93.21 164.5 13.22 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.503 1.127 . . . . 0.0 110.418 -179.982 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.465 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.5 OUTLIER -64.32 -65.91 0.61 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -40.1 -54.36 2.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 110.334 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.447 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 86.6 tt0 -61.89 -35.29 77.91 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.49 1.119 . . . . 0.0 110.257 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.692 HG13 ' CD1' ' A' ' 31' ' ' PHE . 1.3 t -67.45 -71.25 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.111 . . . . 0.0 109.352 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' THR . . . . . 0.805 HG23 HG13 ' A' ' 36' ' ' ILE . 1.7 m -44.62 -30.87 0.99 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.422 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.35 -54.5 27.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.553 1.158 . . . . 0.0 110.011 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.43 ' CD2' ' CG ' ' A' ' 14' ' ' MET . 0.5 OUTLIER -79.57 -31.44 41.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 111.072 179.911 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 31' ' ' PHE . . . . . 1.079 ' CE2' HG11 ' A' ' 39' ' ' VAL . 24.5 m-85 -80.35 -18.48 48.96 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.566 1.166 . . . . 0.0 110.986 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.494 ' CB ' ' O ' ' A' ' 28' ' ' THR . 0.4 OUTLIER -46.11 -25.83 0.65 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.476 1.11 . . . . 0.0 109.259 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.415 ' N ' ' C ' ' A' ' 31' ' ' PHE . 0.3 OUTLIER -90.67 -34.81 15.27 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.485 1.115 . . . . 0.0 109.308 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.492 ' N ' ' O ' ' A' ' 31' ' ' PHE . 0.5 OUTLIER -79.32 -129.4 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.501 1.126 . . . . 0.0 109.601 179.961 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.6 ' O ' HG22 ' A' ' 39' ' ' VAL . . . -107.37 43.98 1.58 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.447 1.092 . . . . 0.0 110.972 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 36' ' ' ILE . . . . . 0.805 HG13 HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -34.49 -44.96 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.533 0.784 . . . . 0.0 109.312 179.974 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.404 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 3.3 mm-40 -53.09 -54.22 38.84 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.11 . . . . 0.0 110.27 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.495 ' N ' ' O ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -61.64 -70.14 0.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.434 1.084 . . . . 0.0 109.238 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 1.079 HG11 ' CE2' ' A' ' 31' ' ' PHE . 0.0 OUTLIER -42.32 -40.12 0.88 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.267 -179.932 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.596 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -55.91 -48.06 76.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.471 1.107 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 41' ' ' GLU . . . . . 0.45 ' N ' ' O ' ' A' ' 38' ' ' LYS . 21.3 tt0 -67.1 -52.37 42.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.15 . . . . 0.0 110.292 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.89 -46.14 85.37 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.426 1.078 . . . . 0.0 110.323 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 43' ' ' VAL . . . . . 0.461 HG23 ' O ' ' A' ' 39' ' ' VAL . 37.6 t -62.51 -42.88 97.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 109.299 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -54.26 -42.04 69.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.416 1.072 . . . . 0.0 110.972 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.2 mttm -79.54 -23.38 42.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.327 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -76.79 -51.45 11.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.139 . . . . 0.0 109.276 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 7.0 t0 -85.5 51.55 2.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.381 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -101.83 79.49 1.92 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 109.231 -179.898 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 19.4 t-20 -169.79 -41.87 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 109.284 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 50' ' ' GLY . . . . . 0.5 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . -149.83 -87.64 0.06 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.513 1.133 . . . . 0.0 111.051 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 51' ' ' ASP . . . . . 0.5 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 1.4 m-20 156.15 70.44 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 0.744 . . . . 0.0 109.302 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -120.48 -147.81 7.93 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.463 1.102 . . . . 0.0 111.022 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 53' ' ' TYR . . . . . 0.591 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.3 OUTLIER -127.82 167.11 17.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.401 0.706 . . . . 0.0 110.981 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.607 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -98.65 103.08 14.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.299 179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.613 HG22 ' CG ' ' A' ' 21' ' ' LYS . 2.6 p -94.65 136.85 34.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 110.376 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.684 ' H ' HD12 ' A' ' 56' ' ' LEU . 5.3 mp -38.59 -48.13 1.4 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.299 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.505 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 11.1 pt-20 -54.5 -46.62 73.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 110.272 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.486 ' N ' ' O ' ' A' ' 55' ' ' THR . 2.6 mm-40 -75.17 -43.04 54.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 110.297 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.536 ' CE2' HG21 ' A' ' 54' ' ' ILE . 0.1 OUTLIER -47.74 -41.81 23.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.53 1.144 . . . . 0.0 110.983 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 2.9 mt -80.47 -51.56 8.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.413 1.071 . . . . 0.0 109.237 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 12.2 mt-10 -50.89 -38.3 48.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.429 1.081 . . . . 0.0 110.331 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 5.7 t80 -80.03 -38.97 30.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 111.042 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 1.3 m -65.56 -53.51 41.05 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.024 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 3.5 tp . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.433 1.083 . . . . 0.0 109.278 -179.992 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' SER . . . . . 0.52 ' O ' HG22 ' A' ' 5' ' ' ILE . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.011 -0.366 . . . . 0.0 110.011 . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ASP . . . . . 0.466 ' O ' ' CB ' ' A' ' 3' ' ' ASP . 5.6 t0 76.53 -56.03 0.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.152 . . . . 0.0 109.294 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.466 ' CB ' ' O ' ' A' ' 2' ' ' ASP . 0.4 OUTLIER 158.38 -27.21 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 0.0 109.333 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.508 ' HE2' HD22 ' A' ' 7' ' ' LEU . 1.3 tptm -162.86 28.31 0.1 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.559 1.162 . . . . 0.0 109.286 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.748 ' O ' HD13 ' A' ' 5' ' ' ILE . 0.2 OUTLIER -69.03 -30.09 45.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.569 1.168 . . . . 0.0 109.33 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -69.94 -64.06 3.07 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.476 1.11 . . . . 0.0 111.04 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.508 HD22 ' HE2' ' A' ' 4' ' ' LYS . 1.1 mp -53.34 -40.64 65.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.412 0.713 . . . . 0.0 109.289 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.73 ' HG3' HD21 ' A' ' 56' ' ' LEU . 0.1 OUTLIER -61.28 -44.44 97.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.11 . . . . 0.0 109.265 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.743 HG23 ' O ' ' A' ' 5' ' ' ILE . 3.4 t -55.18 -54.55 23.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.254 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.483 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.0 OUTLIER -61.12 -52.37 65.16 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 109.337 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 11' ' ' TYR . . . . . 0.867 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -54.25 -59.87 4.09 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.441 1.088 . . . . 0.0 111.013 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.434 ' C ' ' CD ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -53.58 -31.46 46.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.14 . . . . 0.0 109.327 -179.966 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.551 HD23 ' C ' ' A' ' 13' ' ' LEU . 6.3 tt -80.28 -28.16 38.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 109.318 179.944 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' MET . . . . . 0.621 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 0.2 OUTLIER -72.84 -53.67 10.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.955 -179.98 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 19.7 t0 -52.16 94.06 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.437 1.086 . . . . 0.0 109.269 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.442 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 12.6 p -112.44 -29.99 2.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ASP . . . . . 0.438 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 18.0 t70 -40.05 -49.03 2.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.092 . . . . 0.0 109.338 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 108.54 50.42 0.75 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.554 1.159 . . . . 0.0 111.071 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -121.41 -43.16 2.41 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.452 0.737 . . . . 0.0 109.302 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 112.47 -29.26 8.39 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.498 1.123 . . . . 0.0 110.971 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.529 ' HB3' ' CD1' ' A' ' 53' ' ' TYR . 0.0 OUTLIER -97.12 152.96 18.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 0.777 . . . . 0.0 109.306 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.867 HD22 ' CD1' ' A' ' 11' ' ' TYR . 8.4 tp -95.53 91.65 6.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.434 1.084 . . . . 0.0 109.278 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.68 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.0 OUTLIER -91.27 162.41 14.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.13 . . . . 0.0 110.431 179.95 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.442 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.3 tttt -60.55 -60.48 3.74 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.435 1.085 . . . . 0.0 109.314 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -40.57 -57.21 1.9 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.287 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.442 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 73.6 tt0 -62.13 -32.63 73.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.312 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.744 HG12 ' N ' ' A' ' 28' ' ' THR . 0.9 OUTLIER -69.46 -70.24 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.229 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 28' ' ' THR . . . . . 0.744 ' N ' HG12 ' A' ' 27' ' ' VAL . 1.4 m -41.66 -36.43 0.96 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 110.442 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 1.4 t -63.9 -57.17 10.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 109.997 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.523 ' CE2' ' HA ' ' A' ' 14' ' ' MET . 1.1 t80 -72.68 -32.52 65.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.151 . . . . 0.0 111.044 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' PHE . . . . . 0.957 ' CD2' HG21 ' A' ' 39' ' ' VAL . 19.5 m-85 -79.91 -18.94 49.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 0.0 110.978 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.51 ' CG ' ' O ' ' A' ' 28' ' ' THR . 0.1 OUTLIER -55.49 -20.26 12.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 4.9 mtpm? -90.81 -16.98 27.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.533 1.146 . . . . 0.0 109.294 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 31' ' ' PHE . 27.0 m170 -104.5 -129.04 0.25 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.495 1.122 . . . . 0.0 109.596 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.484 ' O ' HG23 ' A' ' 39' ' ' VAL . . . -110.78 45.55 1.3 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.484 1.115 . . . . 0.0 110.966 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 36' ' ' ILE . . . . . 0.787 HD13 ' O ' ' A' ' 36' ' ' ILE . 0.0 OUTLIER -34.97 -34.97 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.531 0.783 . . . . 0.0 109.325 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.482 ' N ' ' O ' ' A' ' 35' ' ' GLY . 10.9 mt-10 -48.83 -70.9 0.08 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 110.245 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.6 pttt -54.12 -39.81 66.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.11 . . . . 0.0 109.293 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.957 HG21 ' CD2' ' A' ' 31' ' ' PHE . 10.9 t -61.19 -38.74 80.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.231 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.546 ' N ' ' O ' ' A' ' 36' ' ' ILE . . . -60.05 -47.89 84.0 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.525 1.14 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 10.0 tt0 -65.8 -47.5 74.9 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.437 1.086 . . . . 0.0 110.295 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 13.6 tt0 -63.14 -47.92 80.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.423 1.077 . . . . 0.0 110.29 -179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 43' ' ' VAL . . . . . 0.479 ' HA ' ' HB3' ' A' ' 46' ' ' ALA . 40.8 t -65.2 -34.08 68.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.504 ' O ' ' HB2' ' A' ' 48' ' ' ALA . 0.8 OUTLIER -60.26 -46.35 90.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 110.969 -179.961 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 2.6 mttt -80.14 -20.13 45.66 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.479 ' HB3' ' HA ' ' A' ' 43' ' ' VAL . . . -77.89 -52.4 8.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.574 1.171 . . . . 0.0 109.264 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 39.4 t0 -104.8 61.27 0.7 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.504 ' HB2' ' O ' ' A' ' 44' ' ' MET . . . -103.38 -41.11 6.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.34 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -52.87 -21.02 3.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.316 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -155.29 -119.48 0.67 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.527 1.142 . . . . 0.0 110.96 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 29.7 p30 173.38 60.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 0.782 . . . . 0.0 109.298 179.928 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -113.47 -148.92 10.22 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' TYR . . . . . 0.68 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.2 OUTLIER -124.34 167.39 14.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 0.759 . . . . 0.0 110.976 -179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.611 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -98.45 103.42 14.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 0.0 109.308 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.521 HG22 ' CG ' ' A' ' 21' ' ' LYS . 2.6 p -94.37 136.21 34.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 0.0 110.457 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.73 HD21 ' HG3' ' A' ' 8' ' ' LYS . 0.3 OUTLIER -40.23 -45.67 2.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.562 1.163 . . . . 0.0 109.275 -179.967 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.503 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 14.9 pt-20 -56.27 -45.17 80.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.296 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.473 ' N ' ' O ' ' A' ' 55' ' ' THR . 1.0 OUTLIER -78.48 -41.18 33.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.133 . . . . 0.0 110.376 179.949 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.435 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.3 OUTLIER -57.22 -35.87 70.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 110.954 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -80.64 -51.65 8.48 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.1 . . . . 0.0 109.283 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -48.36 -38.53 19.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.133 . . . . 0.0 110.305 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -77.8 -28.35 50.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.119 . . . . 0.0 110.962 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -72.29 -23.78 61.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.545 1.153 . . . . 0.0 109.995 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 8.5 tp . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.445 1.091 . . . . 0.0 109.233 -179.954 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 52.9 p . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.04 -0.356 . . . . 0.0 110.04 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ASP . . . . . 0.566 ' O ' HG22 ' A' ' 5' ' ' ILE . 0.6 OUTLIER -60.14 -39.53 86.66 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.559 1.162 . . . . 0.0 109.297 -179.961 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.414 ' O ' ' HB2' ' A' ' 4' ' ' LYS . 5.8 m-20 -74.66 51.76 0.49 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 6' ' ' GLY . 0.0 OUTLIER 178.14 -35.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.321 -179.977 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.97 ' O ' HG23 ' A' ' 9' ' ' VAL . 0.0 OUTLIER -39.19 -31.11 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.163 . . . . 0.0 109.289 -179.951 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.434 ' N ' ' O ' ' A' ' 4' ' ' LYS . . . -71.18 -67.98 1.74 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.482 1.114 . . . . 0.0 110.998 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mp -47.43 -34.77 7.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 0.795 . . . . 0.0 109.343 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.571 ' HE3' HD12 ' A' ' 60' ' ' LEU . 0.6 OUTLIER -69.41 -44.19 71.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.274 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.97 HG23 ' O ' ' A' ' 5' ' ' ILE . 17.8 t -52.89 -52.28 29.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 0.0 109.259 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.428 ' O ' ' N ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -59.16 -68.39 0.28 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 -179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 11' ' ' TYR . . . . . 0.837 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -44.15 -48.73 9.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 111.014 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.05 -36.24 70.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 109.332 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.428 ' N ' ' O ' ' A' ' 10' ' ' LEU . 0.3 OUTLIER -80.05 -24.13 40.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.315 179.953 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 14' ' ' MET . . . . . 0.546 ' HG2' ' CE2' ' A' ' 30' ' ' PHE . 20.0 mtt -76.5 -40.1 51.16 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.587 1.18 . . . . 0.0 110.979 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.411 ' C ' ' O ' ' A' ' 14' ' ' MET . 3.2 t70 -39.46 97.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 109.301 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.499 HG12 ' O ' ' A' ' 14' ' ' MET . 3.3 p -127.58 93.53 2.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.239 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 18.6 m-20 -174.78 -61.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.291 179.919 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 133.47 67.79 0.08 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.496 1.123 . . . . 0.0 111.023 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -163.15 -49.48 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 0.758 . . . . 0.0 109.277 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 105.24 -2.49 40.37 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.494 1.121 . . . . 0.0 110.954 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.713 ' CB ' HG22 ' A' ' 55' ' ' THR . 2.5 pttt -97.17 148.14 23.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 0.764 . . . . 0.0 109.357 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.837 HD22 ' CD1' ' A' ' 11' ' ' TYR . 7.6 tp -95.5 92.62 6.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 109.329 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.642 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.8 OUTLIER -93.12 162.95 13.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 0.0 110.39 -179.967 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -56.08 -66.34 0.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.261 -179.971 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -40.34 -52.18 2.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 110.27 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.452 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 36.3 tt0 -63.46 -35.78 81.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 110.356 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.576 HG12 ' N ' ' A' ' 28' ' ' THR . 2.2 t -69.79 -71.18 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 109.289 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' THR . . . . . 0.754 HG23 HG12 ' A' ' 36' ' ' ILE . 6.2 m -46.35 -30.49 2.12 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.479 1.112 . . . . 0.0 110.352 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 5.6 m -66.74 -54.4 23.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.02 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.546 ' CE2' ' HG2' ' A' ' 14' ' ' MET . 13.1 t80 -77.41 -31.15 53.9 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.513 1.133 . . . . 0.0 110.987 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' PHE . . . . . 0.7 ' CE2' HG11 ' A' ' 39' ' ' VAL . 5.4 m-85 -80.41 -18.66 48.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.091 . . . . 0.0 110.912 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.44 ' CB ' ' O ' ' A' ' 28' ' ' THR . 1.1 mtpt -49.43 -23.87 1.73 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.423 1.077 . . . . 0.0 109.277 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 34.1 mtpt -82.22 -35.35 28.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.316 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.467 ' N ' ' O ' ' A' ' 31' ' ' PHE . 95.1 m-70 -87.58 -128.38 0.05 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.505 1.128 . . . . 0.0 109.603 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.531 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -120.41 48.16 0.97 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.538 1.149 . . . . 0.0 110.969 -179.935 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' ILE . . . . . 0.754 HG12 HG23 ' A' ' 28' ' ' THR . 0.3 OUTLIER -29.74 -47.22 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.503 0.766 . . . . 0.0 109.298 179.942 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.873 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 2.6 mt-10 -34.67 -66.36 0.18 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.455 1.097 . . . . 0.0 110.362 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 26.9 tttt -48.76 -68.63 0.16 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.7 HG11 ' CE2' ' A' ' 31' ' ' PHE . 42.6 t -44.83 -30.86 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.565 1.165 . . . . 0.0 109.293 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.873 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -60.34 -51.96 67.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.563 1.164 . . . . 0.0 109.341 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 16.2 tt0 -60.83 -47.69 85.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.436 1.085 . . . . 0.0 110.316 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 7.5 tp60 -62.63 -45.1 94.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.147 . . . . 0.0 110.363 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 11.2 t -65.67 -34.13 68.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.56 1.163 . . . . 0.0 109.313 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.701 ' O ' ' HB2' ' A' ' 48' ' ' ALA . 0.1 OUTLIER -62.94 -43.72 98.02 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.449 1.093 . . . . 0.0 111.041 -179.974 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 3.3 mttm -78.08 -23.02 48.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 179.935 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -79.95 -49.73 11.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.432 1.083 . . . . 0.0 109.273 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' ASP . . . . . 0.443 ' OD2' ' N ' ' A' ' 52' ' ' GLY . 59.0 t0 -107.23 58.9 0.62 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.701 ' HB2' ' O ' ' A' ' 44' ' ' MET . . . -100.36 -41.41 7.05 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -54.0 -20.03 5.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.277 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -153.24 -124.23 0.99 Allowed Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.425 1.078 . . . . 0.0 110.978 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 7.0 t70 177.83 57.1 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.591 0.818 . . . . 0.0 109.263 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' GLY . . . . . 0.443 ' N ' ' OD2' ' A' ' 47' ' ' ASP . . . -105.73 -147.92 16.05 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.47 1.106 . . . . 0.0 110.983 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 53' ' ' TYR . . . . . 0.642 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.2 OUTLIER -125.41 167.7 14.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 0.767 . . . . 0.0 110.995 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.633 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -98.16 101.85 12.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 0.0 109.28 -179.943 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.713 HG22 ' CB ' ' A' ' 21' ' ' LYS . 26.1 p -96.47 135.96 37.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 0.0 110.382 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.431 ' C ' ' O ' ' A' ' 55' ' ' THR . 1.1 tt -37.92 -43.37 0.69 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.424 ' HG2' ' OG1' ' A' ' 55' ' ' THR . 14.4 pt-20 -57.66 -49.43 76.52 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.562 1.163 . . . . 0.0 110.284 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.489 ' N ' ' O ' ' A' ' 55' ' ' THR . 2.9 tt0 -76.51 -45.56 30.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 110.3 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.493 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.5 OUTLIER -48.48 -42.02 31.54 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.539 1.149 . . . . 0.0 110.999 -179.941 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.571 HD12 ' HE3' ' A' ' 8' ' ' LYS . 3.8 tt -79.54 -62.87 1.56 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 109.256 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -46.07 -28.64 1.24 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.292 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 62' ' ' PHE . . . . . 0.482 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 42.3 t80 -79.98 -34.09 38.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.126 . . . . 0.0 111.022 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 63' ' ' SER . . . . . 0.453 ' N ' ' O ' ' A' ' 60' ' ' LEU . 36.3 t -71.75 -49.95 34.4 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.476 1.11 . . . . 0.0 109.974 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 109.364 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 28.9 t . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.013 -0.366 . . . . 0.0 110.013 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -56.17 -35.27 67.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.346 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.51 ' O ' ' CD ' ' A' ' 4' ' ' LYS . 5.5 t0 -76.15 52.5 0.74 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 109.276 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.51 ' CD ' ' O ' ' A' ' 3' ' ' ASP . 4.1 tptt 173.59 -32.96 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.41 1.069 . . . . 0.0 109.318 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.947 ' O ' HG23 ' A' ' 9' ' ' VAL . 0.1 OUTLIER -40.56 -35.02 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 109.341 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -70.38 -62.67 3.57 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.543 1.152 . . . . 0.0 111.038 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mp -52.96 -33.6 51.89 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.448 0.734 . . . . 0.0 109.336 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.14 -41.08 74.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.947 HG23 ' O ' ' A' ' 5' ' ' ILE . 21.7 t -56.17 -52.18 54.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 109.325 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.473 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.2 OUTLIER -62.43 -50.33 71.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.286 -179.977 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 11' ' ' TYR . . . . . 0.865 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -56.45 -53.33 58.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 110.987 -179.966 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.32 -33.99 66.12 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.122 . . . . 0.0 109.255 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.414 HD23 ' O ' ' A' ' 13' ' ' LEU . 1.7 tt -80.02 -28.42 39.39 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' MET . . . . . 0.536 ' O ' ' CE2' ' A' ' 30' ' ' PHE . 20.0 mtt -70.11 -49.29 52.23 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.486 1.116 . . . . 0.0 110.954 -179.937 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.403 ' HA ' ' OE2' ' A' ' 26' ' ' GLU . 7.5 t0 -48.12 93.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.413 1.071 . . . . 0.0 109.305 -179.927 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.472 ' N ' ' O ' ' A' ' 14' ' ' MET . 11.2 p -115.95 -35.37 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 109.32 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ASP . . . . . 0.406 ' C ' ' O ' ' A' ' 16' ' ' VAL . 5.6 t0 -39.95 -48.07 2.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.122 . . . . 0.0 109.345 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 112.63 89.59 1.83 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.535 1.147 . . . . 0.0 111.011 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 7.3 m-20 -168.01 -48.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 0.785 . . . . 0.0 109.329 -179.929 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 111.5 -22.01 20.59 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.487 1.117 . . . . 0.0 111.093 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.587 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.2 OUTLIER -97.23 152.68 18.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 0.783 . . . . 0.0 109.315 179.961 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.865 HD22 ' CD1' ' A' ' 11' ' ' TYR . 7.4 tp -95.36 92.65 6.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.71 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.9 OUTLIER -91.81 162.79 14.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.14 . . . . 0.0 110.395 179.971 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.1 OUTLIER -59.24 -63.19 1.39 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.288 -179.968 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -40.38 -56.16 2.07 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.418 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 62.0 tt0 -60.97 -34.07 74.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.281 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.724 HG12 ' N ' ' A' ' 28' ' ' THR . 0.9 OUTLIER -71.33 -71.22 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.524 1.14 . . . . 0.0 109.315 -179.991 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 28' ' ' THR . . . . . 0.724 ' N ' HG12 ' A' ' 27' ' ' VAL . 4.4 m -38.11 -39.13 0.38 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 110.356 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -64.45 -65.31 0.69 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 109.955 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.536 ' CE2' ' O ' ' A' ' 14' ' ' MET . 0.7 OUTLIER -60.74 -33.22 72.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.452 1.095 . . . . 0.0 110.978 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 31' ' ' PHE . . . . . 0.754 ' CD2' HG21 ' A' ' 39' ' ' VAL . 24.1 m-85 -81.23 -19.51 43.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 111.0 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.477 ' N ' ' O ' ' A' ' 28' ' ' THR . 0.0 OUTLIER -40.02 -31.42 0.12 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.556 1.16 . . . . 0.0 109.307 -179.946 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.48 ' HE2' ' CD2' ' A' ' 34' ' ' HIS . 2.0 ptmt -88.77 -45.23 9.94 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.411 1.069 . . . . 0.0 109.294 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.48 ' CD2' ' HE2' ' A' ' 33' ' ' LYS . 30.5 m170 -61.42 -122.46 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.606 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.6 ' O ' HG23 ' A' ' 39' ' ' VAL . . . -117.94 45.47 1.26 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.522 1.139 . . . . 0.0 111.004 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 36' ' ' ILE . . . . . 0.786 ' C ' HD13 ' A' ' 36' ' ' ILE . 0.0 OUTLIER -35.53 -33.95 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.462 0.742 . . . . 0.0 109.273 -179.942 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.486 ' N ' ' O ' ' A' ' 35' ' ' GLY . 9.3 mt-10 -65.67 -71.16 0.2 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 0.0 110.27 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.72 -34.21 64.92 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.328 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.754 HG21 ' CD2' ' A' ' 31' ' ' PHE . 28.5 t -72.18 -37.74 60.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.087 . . . . 0.0 109.315 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.678 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -57.44 -42.59 82.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.265 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -70.22 -48.8 55.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 110.36 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 23.8 mm-40 -62.57 -37.74 87.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.297 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 43' ' ' VAL . . . . . 0.441 HG23 ' O ' ' A' ' 39' ' ' VAL . 16.0 t -67.79 -47.39 79.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 2.1 ttm -56.54 -38.47 71.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 110.994 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.2 mtmm -80.16 -23.74 40.88 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.324 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -78.07 -48.84 15.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.307 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 5.2 t0 -86.35 48.04 1.56 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.516 1.135 . . . . 0.0 109.261 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -98.76 81.44 2.66 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.533 1.146 . . . . 0.0 109.302 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 2.2 t30 -171.26 -41.11 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 109.281 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' GLY . . . . . 0.441 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . -158.0 -87.46 0.06 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.453 1.096 . . . . 0.0 110.993 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 51' ' ' ASP . . . . . 0.441 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 0.1 OUTLIER 161.08 75.96 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.505 0.767 . . . . 0.0 109.261 -179.939 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -124.53 -146.13 6.81 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.443 1.089 . . . . 0.0 111.013 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 53' ' ' TYR . . . . . 0.71 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.1 OUTLIER -132.97 168.12 19.03 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.506 0.768 . . . . 0.0 110.991 -179.996 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.615 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -97.96 103.31 14.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.472 1.108 . . . . 0.0 109.378 179.955 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.587 HG22 ' HB3' ' A' ' 21' ' ' LYS . 2.3 p -94.64 134.24 37.43 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.525 1.141 . . . . 0.0 110.404 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.507 ' O ' HD12 ' A' ' 60' ' ' LEU . 0.3 OUTLIER -38.74 -46.98 1.32 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.105 . . . . 0.0 109.361 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.482 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 13.5 pt-20 -54.95 -46.58 75.03 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.47 1.106 . . . . 0.0 110.318 179.928 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.493 ' N ' ' O ' ' A' ' 55' ' ' THR . 23.7 tt0 -75.82 -40.09 55.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.415 1.072 . . . . 0.0 110.281 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.421 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.2 OUTLIER -52.05 -43.66 63.9 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.598 1.186 . . . . 0.0 110.993 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.507 HD12 ' O ' ' A' ' 56' ' ' LEU . 1.6 mt -80.22 -58.18 3.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.583 1.177 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 3.4 tp10 -46.83 -37.22 8.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 110.286 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 62' ' ' PHE . . . . . 0.454 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 64.6 t80 -66.97 -31.6 72.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 0.0 110.958 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 63' ' ' SER . . . . . 0.434 ' N ' ' O ' ' A' ' 60' ' ' LEU . 9.8 m -80.33 -35.49 35.51 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.474 1.108 . . . . 0.0 110.031 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 1.2 tt . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.322 179.983 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' SER . . . . . 0.432 ' C ' ' N ' ' A' ' 3' ' ' ASP . 26.9 t . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.994 -0.373 . . . . 0.0 109.994 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 10.9 m-20 -43.73 -27.42 0.32 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.555 1.159 . . . . 0.0 109.331 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.432 ' N ' ' C ' ' A' ' 1' ' ' SER . 7.6 m-20 -44.04 -38.68 3.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.55 1.156 . . . . 0.0 109.257 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.492 ' O ' ' CB ' ' A' ' 8' ' ' LYS . 0.8 OUTLIER -160.27 30.88 0.17 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 109.236 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.762 ' O ' HG23 ' A' ' 9' ' ' VAL . 0.1 OUTLIER -62.93 -28.94 45.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 109.279 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -69.7 -70.48 1.16 Allowed Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.494 1.122 . . . . 0.0 111.02 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.474 ' HB2' ' CD ' ' A' ' 4' ' ' LYS . 1.0 OUTLIER -54.02 -39.43 66.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 0.76 . . . . 0.0 109.312 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.492 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.0 OUTLIER -60.08 -48.38 81.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 0.0 109.257 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.762 HG23 ' O ' ' A' ' 5' ' ' ILE . 2.8 t -52.56 -54.62 14.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.155 . . . . 0.0 109.291 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.43 ' O ' ' N ' ' A' ' 13' ' ' LEU . 1.7 mp -56.53 -64.97 0.69 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 109.341 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' TYR . . . . . 0.973 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -43.84 -50.6 7.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.996 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.508 ' C ' ' CD ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -59.31 -34.09 71.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 109.273 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.43 ' N ' ' O ' ' A' ' 10' ' ' LEU . 0.1 OUTLIER -71.89 -69.73 0.37 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.511 1.132 . . . . 0.0 109.31 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 14' ' ' MET . . . . . 0.825 ' O ' HG23 ' A' ' 16' ' ' VAL . 21.4 ptp -48.98 -43.64 40.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 111.037 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 32.2 t0 -41.6 96.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.356 179.939 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.825 HG23 ' O ' ' A' ' 14' ' ' MET . 36.9 t -110.77 -68.99 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.515 1.135 . . . . 0.0 109.361 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ASP . . . . . 0.43 ' O ' ' CG ' ' A' ' 19' ' ' ASP . 0.0 OUTLIER -47.43 -61.22 2.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 179.975 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.411 ' N ' ' OD1' ' A' ' 17' ' ' ASP . . . -57.27 -34.55 67.77 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.476 1.11 . . . . 0.0 111.031 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' ASP . . . . . 0.43 ' CG ' ' O ' ' A' ' 17' ' ' ASP . 0.0 OUTLIER 48.51 24.21 0.72 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 0.766 . . . . 0.0 109.261 179.962 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -176.16 -66.49 0.06 OUTLIER Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.544 1.153 . . . . 0.0 110.958 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.756 ' CB ' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -96.96 151.42 19.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 0.775 . . . . 0.0 109.299 179.974 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.973 HD22 ' CD1' ' A' ' 11' ' ' TYR . 6.5 tp -95.46 92.62 6.76 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 0.0 109.335 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.671 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.3 p -91.9 162.23 14.5 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.139 . . . . 0.0 110.388 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.419 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -55.33 -66.84 0.34 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.267 179.955 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 10.0 tt0 -39.95 -49.27 2.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.251 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.48 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 5.6 tt0 -62.05 -42.13 98.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.096 . . . . 0.0 110.324 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.707 HG13 ' CD2' ' A' ' 31' ' ' PHE . 1.0 OUTLIER -65.71 -70.83 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.261 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 28' ' ' THR . . . . . 0.776 HG23 ' CG1' ' A' ' 36' ' ' ILE . 43.9 m -44.12 -32.17 1.14 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.487 1.117 . . . . 0.0 110.417 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 13.9 t -65.81 -56.19 13.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 0.0 109.981 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.539 ' CD1' ' HB2' ' A' ' 14' ' ' MET . 6.4 t80 -75.84 -33.86 60.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 110.961 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' PHE . . . . . 0.887 ' CD1' HG21 ' A' ' 39' ' ' VAL . 28.3 m-85 -80.04 -19.71 47.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.945 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 28' ' ' THR . 1.4 mttp -40.79 -29.55 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.586 1.179 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.446 ' N ' ' C ' ' A' ' 31' ' ' PHE . 0.5 OUTLIER -92.64 -41.5 10.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 109.347 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.464 ' N ' ' O ' ' A' ' 31' ' ' PHE . 0.6 OUTLIER -66.15 -126.78 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.534 1.146 . . . . 0.0 109.66 179.963 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.476 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -108.42 43.16 1.76 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.434 1.084 . . . . 0.0 111.042 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' ILE . . . . . 0.776 ' CG1' HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -35.67 -33.96 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.512 0.771 . . . . 0.0 109.344 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.476 ' N ' ' O ' ' A' ' 35' ' ' GLY . 4.7 mt-10 -65.46 -70.78 0.22 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.59 1.181 . . . . 0.0 110.289 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 12.7 tptt -56.86 -34.21 67.59 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.537 1.148 . . . . 0.0 109.324 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.887 HG21 ' CD1' ' A' ' 31' ' ' PHE . 66.2 t -69.86 -44.24 79.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.592 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -54.08 -39.22 66.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 12.4 tt0 -71.02 -47.58 57.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 110.308 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 4.4 mm100 -63.42 -48.92 75.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 0.0 110.289 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 43' ' ' VAL . . . . . 0.77 HG13 ' O ' ' A' ' 39' ' ' VAL . 8.5 m -62.55 -35.49 70.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.378 1.049 . . . . 0.0 109.303 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 6.4 mtt -61.68 -43.67 98.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 0.0 111.006 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 13.0 mttm -78.71 -20.2 50.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.251 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -77.98 -51.83 9.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.086 . . . . 0.0 109.343 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 5.0 t0 -84.41 51.63 2.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.266 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -89.14 47.31 1.48 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.39 1.057 . . . . 0.0 109.302 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 7.0 t-20 -119.03 -40.43 2.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.362 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 50' ' ' GLY . . . . . 0.402 ' C ' ' OD1' ' A' ' 51' ' ' ASP . . . 172.76 -58.39 0.15 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.498 1.124 . . . . 0.0 110.996 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 51' ' ' ASP . . . . . 0.402 ' OD1' ' C ' ' A' ' 50' ' ' GLY . 3.5 p-10 165.85 67.34 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 0.754 . . . . 0.0 109.295 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -111.77 -144.1 9.42 Favored Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.476 1.11 . . . . 0.0 110.976 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' TYR . . . . . 0.671 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.3 OUTLIER -145.31 166.81 24.47 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.465 0.744 . . . . 0.0 110.97 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.635 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.8 OUTLIER -98.87 101.94 12.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.562 1.164 . . . . 0.0 109.273 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.756 HG22 ' CB ' ' A' ' 21' ' ' LYS . 22.2 p -96.11 144.09 26.66 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.494 1.121 . . . . 0.0 110.426 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -41.0 -40.9 1.53 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 -179.902 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.443 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 13.4 pt-20 -63.87 -45.1 90.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.114 . . . . 0.0 110.249 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.477 ' N ' ' O ' ' A' ' 55' ' ' THR . 11.8 tt0 -75.29 -32.02 60.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.152 . . . . 0.0 110.274 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.464 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.2 OUTLIER -64.78 -38.3 90.53 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.533 1.146 . . . . 0.0 110.979 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 4.8 mt -80.42 -38.57 29.92 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -59.61 -36.11 75.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 110.323 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -80.32 -41.33 25.03 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 111.034 179.937 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 78.6 p -62.91 -25.22 68.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 110.014 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.456 1.098 . . . . 0.0 109.337 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' SER . . . . . 0.667 ' HB2' HD11 ' A' ' 60' ' ' LEU . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.009 -0.367 . . . . 0.0 110.009 . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ASP . . . . . 0.449 ' HA ' ' CG2' ' A' ' 5' ' ' ILE . 49.3 m-20 -40.26 -29.07 0.07 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 109.295 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.452 ' N ' ' C ' ' A' ' 1' ' ' SER . 0.7 OUTLIER -47.4 -57.72 4.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.408 1.068 . . . . 0.0 109.272 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.9 ttpt -129.98 30.77 4.78 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.523 1.139 . . . . 0.0 109.283 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 1.021 ' O ' HG23 ' A' ' 9' ' ' VAL . 0.2 OUTLIER -64.1 -36.18 76.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 109.287 -179.967 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -61.15 -61.42 6.95 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.438 1.086 . . . . 0.0 111.011 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.408 ' O ' ' HB3' ' A' ' 11' ' ' TYR . 1.1 mp -55.42 -36.44 66.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 0.76 . . . . 0.0 109.249 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 14.3 ttmt -65.54 -38.43 89.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 1.021 HG23 ' O ' ' A' ' 5' ' ' ILE . 74.5 t -60.07 -58.93 5.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.581 1.176 . . . . 0.0 109.216 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -51.84 -57.39 9.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' TYR . . . . . 1.055 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -55.11 -49.28 72.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 110.998 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.93 -34.42 67.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.465 1.103 . . . . 0.0 109.353 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -80.81 -25.59 37.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.541 1.151 . . . . 0.0 109.342 179.928 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' MET . . . . . 0.546 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 0.3 OUTLIER -72.03 -45.83 59.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.46 1.1 . . . . 0.0 110.972 179.956 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.414 ' HA ' ' OE2' ' A' ' 26' ' ' GLU . 6.3 t70 -48.21 94.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.437 1.085 . . . . 0.0 109.25 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.463 ' N ' ' O ' ' A' ' 14' ' ' MET . 3.7 t -111.95 -26.67 3.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.434 1.084 . . . . 0.0 109.257 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ASP . . . . . 0.435 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 14.1 t0 -41.09 -81.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.279 -179.915 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 149.58 68.55 0.01 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.518 1.136 . . . . 0.0 110.985 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' ASP . . . . . 0.414 ' CB ' ' HE2' ' A' ' 21' ' ' LYS . 0.1 OUTLIER -161.78 -44.24 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 0.764 . . . . 0.0 109.339 179.962 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 110.64 -7.56 29.95 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.496 1.123 . . . . 0.0 110.973 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.722 ' CB ' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.51 148.8 22.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 0.77 . . . . 0.0 109.346 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 1.055 HD22 ' CD1' ' A' ' 11' ' ' TYR . 6.0 tp -95.85 91.37 6.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.63 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.7 OUTLIER -93.03 162.08 14.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 110.389 -179.962 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.456 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.0 OUTLIER -56.89 -66.22 0.48 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.234 -179.95 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 11.3 tt0 -39.95 -51.45 2.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.435 ' OE2' ' N ' ' A' ' 17' ' ' ASP . 68.4 tt0 -64.52 -37.31 87.11 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.512 1.132 . . . . 0.0 110.271 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.724 HG12 ' N ' ' A' ' 28' ' ' THR . 0.9 OUTLIER -70.32 -70.7 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.099 . . . . 0.0 109.319 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 28' ' ' THR . . . . . 0.724 ' N ' HG12 ' A' ' 27' ' ' VAL . 1.2 m -41.86 -38.55 1.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.594 1.184 . . . . 0.0 110.381 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 21.4 t -61.87 -57.39 11.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.037 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.493 ' CD1' ' HG3' ' A' ' 14' ' ' MET . 2.9 t80 -71.34 -33.52 69.68 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 110.941 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' PHE . . . . . 0.918 ' CE2' HG21 ' A' ' 39' ' ' VAL . 17.4 m-85 -77.73 -18.64 56.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 110.953 -179.949 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.457 ' N ' ' O ' ' A' ' 28' ' ' THR . 3.6 ttmt -48.94 -33.32 10.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 17.9 mttt -70.42 -33.89 71.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.448 1.092 . . . . 0.0 109.319 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.463 ' N ' ' O ' ' A' ' 31' ' ' PHE . 15.6 m170 -89.36 -137.32 0.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.448 1.093 . . . . 0.0 109.583 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.541 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -112.66 48.6 0.92 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.481 1.113 . . . . 0.0 110.97 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 36' ' ' ILE . . . . . 0.541 ' C ' ' O ' ' A' ' 35' ' ' GLY . 2.0 tp -29.18 -45.4 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.565 0.803 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.799 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 42.3 mt-10 -30.88 -70.38 0.06 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.501 1.125 . . . . 0.0 110.292 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.439 ' O ' ' N ' ' A' ' 41' ' ' GLU . 0.0 OUTLIER -52.06 -67.14 0.28 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.517 1.135 . . . . 0.0 109.284 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.918 HG21 ' CE2' ' A' ' 31' ' ' PHE . 25.1 t -41.12 -33.9 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.555 0 O-C-N 124.522 1.139 . . . . 0.0 109.342 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.799 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -61.24 -52.11 66.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.452 1.095 . . . . 0.0 109.318 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 41' ' ' GLU . . . . . 0.439 ' N ' ' O ' ' A' ' 38' ' ' LYS . 6.3 tt0 -58.11 -45.93 86.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 0.0 110.303 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 42' ' ' GLN . . . . . 0.422 ' O ' ' HB2' ' A' ' 46' ' ' ALA . 2.2 mt-30 -69.15 -36.75 77.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 110.314 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 43' ' ' VAL . . . . . 0.524 HG23 ' O ' ' A' ' 39' ' ' VAL . 7.2 t -70.74 -39.12 75.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 109.29 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 5.9 ttp -63.48 -42.51 98.58 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.53 1.144 . . . . 0.0 111.045 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 13.4 mmtt -79.88 -22.46 42.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.273 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.422 ' HB2' ' O ' ' A' ' 42' ' ' GLN . . . -80.28 -50.15 10.6 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.489 1.118 . . . . 0.0 109.274 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 9.7 t0 -86.59 50.57 2.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.275 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -92.58 38.04 1.01 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -107.0 -23.73 12.23 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 50' ' ' GLY . . . . . 0.488 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . 159.39 -57.58 0.33 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.532 1.145 . . . . 0.0 111.02 179.93 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 51' ' ' ASP . . . . . 0.488 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 6.3 m-20 157.23 69.81 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.548 0.793 . . . . 0.0 109.386 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -114.72 -145.01 8.67 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.447 1.092 . . . . 0.0 110.999 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 53' ' ' TYR . . . . . 0.63 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.4 OUTLIER -141.97 167.4 22.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.434 0.726 . . . . 0.0 111.019 -179.976 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.628 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.8 OUTLIER -98.17 102.07 12.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 109.32 179.98 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.722 HG22 ' CB ' ' A' ' 21' ' ' LYS . 65.6 p -95.66 143.22 27.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.567 1.167 . . . . 0.0 110.406 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.435 ' C ' ' O ' ' A' ' 55' ' ' THR . 1.9 pp -37.56 -40.33 0.38 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 109.348 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.429 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 12.2 pt-20 -67.28 -51.35 53.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 110.273 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.457 ' N ' ' O ' ' A' ' 55' ' ' THR . 0.6 OUTLIER -66.8 -37.93 85.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.464 1.103 . . . . 0.0 110.269 -179.973 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.491 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.4 OUTLIER -60.5 -44.45 95.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.492 1.12 . . . . 0.0 110.959 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.667 HD11 ' HB2' ' A' ' 1' ' ' SER . 0.3 OUTLIER -68.56 -67.18 0.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.945 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -40.75 -37.33 0.74 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 110.258 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -53.85 -42.69 68.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.96 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 63' ' ' SER . . . . . 0.421 ' N ' ' O ' ' A' ' 60' ' ' LEU . 70.9 p -78.68 -28.76 45.32 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 0.0 110.009 -179.925 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 4.9 tt . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 109.313 -179.999 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' SER . . . . . 0.481 ' O ' ' N ' ' A' ' 5' ' ' ILE . 7.3 t . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.982 -0.377 . . . . 0.0 109.982 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ASP . . . . . 0.507 ' O ' HD12 ' A' ' 5' ' ' ILE . 42.6 m-20 -47.14 -75.13 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.464 1.103 . . . . 0.0 109.284 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -62.57 -25.02 67.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.402 1.064 . . . . 0.0 109.275 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.425 ' O ' ' C ' ' A' ' 5' ' ' ILE . 0.0 OUTLIER -73.79 -11.8 60.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 109.265 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.507 HD12 ' O ' ' A' ' 2' ' ' ASP . 18.5 mt -38.89 -61.16 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.44 ' O ' ' N ' ' A' ' 9' ' ' VAL . . . -38.18 -69.49 0.35 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.58 1.175 . . . . 0.0 110.939 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.2 mp -44.0 -39.8 4.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 0.775 . . . . 0.0 109.271 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.75 -42.03 78.11 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 -179.938 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.502 HG23 ' O ' ' A' ' 5' ' ' ILE . 98.2 t -52.43 -62.17 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 O-C-N 124.466 1.104 . . . . 0.0 109.339 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.435 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.6 OUTLIER -52.97 -58.96 5.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.277 179.974 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 11' ' ' TYR . . . . . 0.907 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -48.99 -57.52 6.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 110.976 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.67 -31.71 38.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.594 1.184 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 6.9 tt -80.31 -29.22 38.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.452 1.095 . . . . 0.0 109.262 -179.935 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' MET . . . . . 0.581 ' O ' HG12 ' A' ' 16' ' ' VAL . 6.7 mtt -70.22 -48.22 58.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 110.988 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.427 ' C ' ' O ' ' A' ' 14' ' ' MET . 3.3 t0 -38.23 99.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 109.302 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.581 HG12 ' O ' ' A' ' 14' ' ' MET . 2.5 p -129.06 87.16 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -168.11 -68.57 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.463 1.102 . . . . 0.0 109.411 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 142.35 46.88 0.05 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.472 1.107 . . . . 0.0 111.061 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' ASP . . . . . 0.413 ' CB ' ' HD3' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -137.33 -47.04 0.57 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 0.771 . . . . 0.0 109.296 -179.951 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 102.99 0.24 48.26 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.479 1.112 . . . . 0.0 111.057 -179.902 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.687 ' CB ' HG22 ' A' ' 55' ' ' THR . 4.0 pttt -98.47 152.32 19.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 0.792 . . . . 0.0 109.344 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.907 HD22 ' CD1' ' A' ' 11' ' ' TYR . 6.5 tp -96.4 90.65 5.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.752 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.8 p -93.03 159.69 15.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 110.327 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -59.54 -44.86 93.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.561 1.163 . . . . 0.0 109.339 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -52.58 -61.54 2.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.259 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 22.2 mt-10 -59.9 -30.42 69.01 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.513 1.133 . . . . 0.0 110.274 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.744 HG12 ' N ' ' A' ' 28' ' ' THR . 0.9 OUTLIER -69.28 -71.71 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.525 1.141 . . . . 0.0 109.288 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 28' ' ' THR . . . . . 0.813 HG23 HG13 ' A' ' 36' ' ' ILE . 54.4 m -43.63 -32.84 1.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 110.41 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.92 -55.52 14.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 110.025 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.466 ' CD1' ' HG2' ' A' ' 14' ' ' MET . 8.3 t80 -74.54 -34.07 62.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.927 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' PHE . . . . . 0.718 ' CD1' HG21 ' A' ' 39' ' ' VAL . 28.9 m-85 -79.79 -19.3 48.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.11 . . . . 0.0 110.994 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.579 ' HA ' HG21 ' A' ' 36' ' ' ILE . 0.1 OUTLIER -42.45 -28.09 0.19 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.154 . . . . 0.0 109.304 179.946 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.44 ' N ' ' C ' ' A' ' 31' ' ' PHE . 1.7 tmtp? -91.07 -40.52 11.57 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.464 ' N ' ' O ' ' A' ' 31' ' ' PHE . 49.6 m80 -70.33 -126.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 0.0 109.659 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.47 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -109.79 43.53 1.7 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.538 1.149 . . . . 0.0 111.001 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 36' ' ' ILE . . . . . 0.813 HG13 HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -36.36 -33.77 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.458 0.74 . . . . 0.0 109.324 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.47 ' N ' ' O ' ' A' ' 35' ' ' GLY . 1.5 tt0 -65.43 -70.03 0.26 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 110.239 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.44 -34.48 69.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.337 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.718 HG21 ' CD1' ' A' ' 31' ' ' PHE . 73.0 t -71.45 -35.08 55.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.472 1.108 . . . . 0.0 109.308 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.681 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -61.84 -43.72 98.27 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.562 1.164 . . . . 0.0 109.336 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 38.3 tt0 -67.85 -47.22 69.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 110.342 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' GLN . . . . . 0.429 ' O ' ' HB2' ' A' ' 46' ' ' ALA . 0.4 OUTLIER -66.36 -36.8 83.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.407 1.067 . . . . 0.0 110.339 179.951 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 43' ' ' VAL . . . . . 0.571 HG23 ' O ' ' A' ' 39' ' ' VAL . 19.6 t -69.74 -44.38 79.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.56 1.162 . . . . 0.0 109.233 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -59.37 -40.77 87.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.559 1.162 . . . . 0.0 111.039 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 13.5 mttt -80.55 -22.61 40.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.52 1.137 . . . . 0.0 109.326 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.429 ' HB2' ' O ' ' A' ' 42' ' ' GLN . . . -75.55 -51.9 11.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.597 1.186 . . . . 0.0 109.306 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 47' ' ' ASP . . . . . 0.464 ' OD2' ' N ' ' A' ' 51' ' ' ASP . 20.0 t0 -51.76 -30.23 21.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.265 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 63.46 -79.21 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.423 1.077 . . . . 0.0 109.25 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' ASN . . . . . 0.442 ' N ' ' O ' ' A' ' 47' ' ' ASP . 1.5 t-20 -58.42 -29.41 66.08 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.566 1.166 . . . . 0.0 109.319 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 74.01 52.25 8.15 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.588 1.18 . . . . 0.0 110.985 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 51' ' ' ASP . . . . . 0.464 ' N ' ' OD2' ' A' ' 47' ' ' ASP . 4.4 t0 173.57 49.88 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.589 0.817 . . . . 0.0 109.282 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -159.38 145.34 11.28 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.545 1.153 . . . . 0.0 110.965 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' TYR . . . . . 0.752 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.6 OUTLIER -97.85 166.68 11.35 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.525 0.779 . . . . 0.0 110.986 -179.941 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.556 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.8 OUTLIER -101.57 107.77 22.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.518 1.136 . . . . 0.0 109.342 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.687 HG22 ' CB ' ' A' ' 21' ' ' LYS . 47.7 p -98.28 140.55 32.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 110.362 -179.913 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.406 ' C ' ' O ' ' A' ' 55' ' ' THR . 1.0 OUTLIER -39.55 -41.82 1.06 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.275 180.0 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.41 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 14.3 pt-20 -59.92 -49.65 76.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 110.346 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.443 ' N ' ' O ' ' A' ' 55' ' ' THR . 1.1 mm-40 -74.99 -45.24 43.36 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.394 1.059 . . . . 0.0 110.327 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.468 ' CD1' ' CG2' ' A' ' 54' ' ' ILE . 0.9 OUTLIER -50.35 -36.81 33.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 111.008 179.878 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.516 HD23 ' C ' ' A' ' 60' ' ' LEU . 7.6 tt -80.37 -63.3 1.44 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.562 1.164 . . . . 0.0 109.384 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -42.88 -36.56 1.54 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 110.281 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -76.63 -36.65 57.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.99 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 63' ' ' SER . . . . . 0.452 ' N ' ' O ' ' A' ' 60' ' ' LEU . 2.2 t -57.17 -49.32 76.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.586 1.179 . . . . 0.0 110.031 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.297 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 21.2 t . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.054 -0.35 . . . . 0.0 110.054 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ASP . . . . . 0.401 ' HA ' ' CG2' ' A' ' 5' ' ' ILE . 12.7 m-20 -68.52 -8.42 41.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 109.304 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 -83.45 -21.68 32.84 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 109.35 179.934 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.7 pttt -115.67 -10.3 11.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.275 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.743 HD13 HG23 ' A' ' 9' ' ' VAL . 0.4 OUTLIER -69.64 -27.67 34.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.435 1.085 . . . . 0.0 109.301 179.958 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -61.0 -65.6 3.2 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.509 1.131 . . . . 0.0 111.018 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.661 HD23 ' CZ ' ' A' ' 59' ' ' PHE . 2.0 tp -60.48 -49.18 78.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 0.746 . . . . 0.0 109.355 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.416 ' O ' ' CB ' ' A' ' 12' ' ' LYS . 0.1 OUTLIER -50.29 -35.09 25.79 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.46 1.1 . . . . 0.0 109.303 179.979 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.743 HG23 HD13 ' A' ' 5' ' ' ILE . 1.3 t -68.01 -63.98 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.397 1.061 . . . . 0.0 109.309 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.552 ' N ' HG12 ' A' ' 9' ' ' VAL . 0.4 OUTLIER -49.03 -55.25 12.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.295 -179.953 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 11' ' ' TYR . . . . . 0.84 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -54.72 -53.8 50.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.171 . . . . 0.0 110.98 -179.978 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.416 ' CB ' ' O ' ' A' ' 8' ' ' LYS . 0.0 OUTLIER -56.09 -34.97 66.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.298 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.446 ' HA ' HD13 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -80.48 -22.41 41.04 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.286 -179.953 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 14' ' ' MET . . . . . 0.945 ' O ' HG23 ' A' ' 16' ' ' VAL . 0.0 OUTLIER -78.46 -59.92 2.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 110.979 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.507 ' OD2' ' CA ' ' A' ' 20' ' ' GLY . 34.4 t0 -48.4 95.09 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.463 1.102 . . . . 0.0 109.333 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.945 HG23 ' O ' ' A' ' 14' ' ' MET . 90.1 t -114.74 -23.86 4.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.448 1.092 . . . . 0.0 109.265 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ASP . . . . . 0.442 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 10.8 t70 -36.87 -47.82 0.71 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 0.0 109.274 -179.95 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 110.41 43.88 1.03 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.524 1.14 . . . . 0.0 110.972 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 57.3 m-20 -121.54 -51.46 2.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 0.79 . . . . 0.0 109.314 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' GLY . . . . . 0.507 ' CA ' ' OD2' ' A' ' 15' ' ' ASP . . . 121.85 -27.76 6.11 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.555 1.159 . . . . 0.0 111.012 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.924 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.25 152.69 18.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 0.743 . . . . 0.0 109.365 179.984 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.84 HD22 ' CD1' ' A' ' 11' ' ' TYR . 8.5 tp -95.68 91.81 6.28 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.525 1.141 . . . . 0.0 109.329 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.658 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.9 OUTLIER -92.05 162.44 14.36 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.435 1.084 . . . . 0.0 110.461 179.955 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.1 ttpt -61.22 -60.83 3.14 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -40.1 -55.77 2.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 0.0 110.332 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.442 ' OE2' ' N ' ' A' ' 17' ' ' ASP . 86.2 tt0 -63.49 -33.9 76.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.157 . . . . 0.0 110.328 179.949 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.732 HG12 ' N ' ' A' ' 28' ' ' THR . 0.9 OUTLIER -68.59 -70.14 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.252 -179.951 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 28' ' ' THR . . . . . 0.777 HG23 HG13 ' A' ' 36' ' ' ILE . 1.4 m -45.33 -31.75 1.74 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.096 . . . . 0.0 110.419 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 29.0 t -65.9 -52.52 49.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.06 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.46 ' CZ ' HG21 ' A' ' 16' ' ' VAL . 0.2 OUTLIER -79.81 -32.37 40.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 111.032 179.947 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 31' ' ' PHE . . . . . 0.701 ' CD1' HG21 ' A' ' 39' ' ' VAL . 23.0 m-85 -80.33 -19.25 46.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.469 1.106 . . . . 0.0 111.015 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.491 ' CB ' ' O ' ' A' ' 28' ' ' THR . 0.0 OUTLIER -44.4 -27.72 0.47 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 109.348 179.94 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.416 ' N ' ' C ' ' A' ' 31' ' ' PHE . 33.6 tttt -83.58 -42.1 17.14 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 1.155 . . . . 0.0 109.246 -179.92 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.474 ' N ' ' O ' ' A' ' 31' ' ' PHE . 43.5 m80 -73.42 -129.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.619 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.491 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -108.6 44.25 1.53 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.517 1.136 . . . . 0.0 110.956 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 36' ' ' ILE . . . . . 0.777 HG13 HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -33.71 -37.46 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.496 0.762 . . . . 0.0 109.278 -180.0 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.476 ' N ' ' O ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -48.18 -71.69 0.06 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 110.33 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.57 -56.48 20.82 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.545 1.153 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.701 HG21 ' CD1' ' A' ' 31' ' ' PHE . 39.3 t -43.01 -45.72 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.1 . . . . 0.0 109.238 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 36' ' ' ILE . . . -58.62 -47.17 85.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.275 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 5.9 tt0 -66.02 -46.44 77.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 110.303 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -63.89 -44.04 94.19 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 110.272 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 4.5 t -65.38 -39.31 84.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.127 . . . . 0.0 109.372 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -60.09 -42.27 94.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.557 1.161 . . . . 0.0 110.997 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -80.58 -19.98 44.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 109.224 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.41 ' O ' ' C ' ' A' ' 47' ' ' ASP . . . -75.21 -46.89 31.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.108 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 47' ' ' ASP . . . . . 0.487 ' O ' ' HB3' ' A' ' 48' ' ' ALA . 0.5 OUTLIER -39.62 -68.33 0.18 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.557 1.161 . . . . 0.0 109.289 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.487 ' HB3' ' O ' ' A' ' 47' ' ' ASP . . . 70.43 -59.56 0.52 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.511 1.132 . . . . 0.0 109.326 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 49' ' ' ASN . . . . . 0.444 ' C ' ' O ' ' A' ' 48' ' ' ALA . 37.1 t-20 -37.46 -54.37 1.12 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.536 1.148 . . . . 0.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 159.69 -42.05 0.46 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.572 1.17 . . . . 0.0 110.969 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 173.32 66.88 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 0.766 . . . . 0.0 109.286 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -116.89 -145.21 8.1 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.577 1.173 . . . . 0.0 111.003 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 53' ' ' TYR . . . . . 0.658 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.2 OUTLIER -139.9 166.79 23.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.554 0.796 . . . . 0.0 110.97 -179.935 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.628 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -98.3 102.15 13.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.461 1.101 . . . . 0.0 109.312 179.947 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.924 HG22 ' HB3' ' A' ' 21' ' ' LYS . 18.8 p -94.87 147.37 23.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.455 1.097 . . . . 0.0 110.408 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -43.12 -38.55 2.45 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 1.152 . . . . 0.0 109.294 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.47 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 13.3 pt-20 -67.27 -43.4 81.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 110.315 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.496 ' O ' ' CB ' ' A' ' 62' ' ' PHE . 8.6 tt0 -75.54 -29.38 59.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 110.316 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.661 ' CZ ' HD23 ' A' ' 7' ' ' LEU . 0.1 OUTLIER -76.97 -28.7 55.22 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.479 1.112 . . . . 0.0 110.996 179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -79.86 -45.16 19.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.324 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -73.11 -29.27 62.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.433 1.083 . . . . 0.0 110.273 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 62' ' ' PHE . . . . . 0.496 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 1.4 t80 -61.38 -41.57 97.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 111.003 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -78.55 -35.0 46.69 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.442 1.088 . . . . 0.0 109.939 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 2.6 tp . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.546 1.154 . . . . 0.0 109.345 179.947 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' SER . . . . . 0.443 ' C ' ' N ' ' A' ' 3' ' ' ASP . 7.1 t . . . . . 0 N--CA 1.452 -0.348 0 N-CA-C 110.029 -0.359 . . . . 0.0 110.029 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ASP . . . . . 0.412 ' C ' ' O ' ' A' ' 1' ' ' SER . 4.6 t0 -39.92 -29.91 0.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.566 1.166 . . . . 0.0 109.289 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.443 ' N ' ' C ' ' A' ' 1' ' ' SER . 0.3 OUTLIER -45.02 -33.84 2.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 -179.992 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.448 ' HE2' HD22 ' A' ' 7' ' ' LEU . 5.0 tptt -162.75 28.88 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.31 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.823 ' O ' HG23 ' A' ' 9' ' ' VAL . 0.4 OUTLIER -60.84 -25.85 36.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 109.306 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -67.55 -68.71 1.57 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.404 1.065 . . . . 0.0 110.956 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.448 HD22 ' HE2' ' A' ' 4' ' ' LYS . 1.1 tp -50.32 -36.58 32.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 0.757 . . . . 0.0 109.259 -179.953 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 9.6 ttpt -69.16 -43.43 74.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.295 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.823 HG23 ' O ' ' A' ' 5' ' ' ILE . 2.6 t -52.65 -62.67 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 109.236 -179.905 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.46 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.3 OUTLIER -52.63 -49.71 64.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 109.295 -179.965 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 11' ' ' TYR . . . . . 1.048 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -55.0 -60.08 3.86 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.561 1.163 . . . . 0.0 111.028 179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.483 ' C ' ' CD ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -53.33 -33.43 53.4 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.134 . . . . 0.0 109.273 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -78.72 -24.92 44.62 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.447 1.092 . . . . 0.0 109.314 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' MET . . . . . 0.515 ' HE1' ' HG2' ' A' ' 26' ' ' GLU . 2.0 ttp -77.1 -56.73 4.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 111.022 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 12.5 t0 -42.88 96.62 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.457 1.098 . . . . 0.0 109.293 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.458 ' N ' ' O ' ' A' ' 14' ' ' MET . 9.3 p -114.29 -30.41 2.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ASP . . . . . 0.44 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 7.3 t70 -40.75 -30.02 0.11 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.499 1.124 . . . . 0.0 109.337 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.433 ' N ' ' C ' ' A' ' 16' ' ' VAL . . . 86.85 67.02 1.35 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.483 1.114 . . . . 0.0 111.02 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 81.8 m-20 -139.51 -46.71 0.46 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 0.748 . . . . 0.0 109.362 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 115.39 -28.14 8.05 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.472 1.107 . . . . 0.0 111.035 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.9 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.05 153.08 18.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 0.77 . . . . 0.0 109.325 179.954 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 1.048 HD22 ' CD1' ' A' ' 11' ' ' TYR . 6.7 tp -95.35 92.19 6.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.166 . . . . 0.0 109.318 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.639 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.9 OUTLIER -91.82 162.07 14.59 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.565 1.166 . . . . 0.0 110.406 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.655 ' O ' HG22 ' A' ' 28' ' ' THR . 0.1 OUTLIER -62.57 -63.15 1.31 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 179.958 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -39.19 -53.94 1.83 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 110.345 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.515 ' HG2' ' HE1' ' A' ' 14' ' ' MET . 77.0 tt0 -64.19 -35.32 80.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.095 . . . . 0.0 110.285 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.727 HG12 ' N ' ' A' ' 28' ' ' THR . 0.9 OUTLIER -67.4 -69.76 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 28' ' ' THR . . . . . 0.727 ' N ' HG12 ' A' ' 27' ' ' VAL . 1.6 t -45.16 -34.73 2.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.407 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 40.7 t -62.53 -51.5 67.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.987 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.469 ' CG ' ' HG2' ' A' ' 14' ' ' MET . 1.7 t80 -80.62 -32.37 36.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 111.041 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 31' ' ' PHE . . . . . 1.084 ' CE2' HG21 ' A' ' 39' ' ' VAL . 15.5 m-85 -77.29 -22.3 52.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 0.0 110.965 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.521 ' CG ' ' O ' ' A' ' 28' ' ' THR . 2.1 mttp -52.62 -35.06 53.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 19.4 tttm -68.99 -30.48 68.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.314 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 33.7 m-70 -93.8 -136.3 0.19 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.55 1.156 . . . . 0.0 109.559 -179.937 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.525 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -110.44 47.37 1.05 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 36' ' ' ILE . . . . . 0.79 ' C ' HD13 ' A' ' 36' ' ' ILE . 0.0 OUTLIER -30.63 -42.09 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.491 0.759 . . . . 0.0 109.328 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.783 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 15.8 mt-10 -33.4 -70.13 0.08 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.574 1.171 . . . . 0.0 110.271 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.0 tptt -45.43 -55.64 5.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.424 1.077 . . . . 0.0 109.311 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 1.084 HG21 ' CE2' ' A' ' 31' ' ' PHE . 41.2 t -57.33 -29.51 33.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.128 . . . . 0.0 109.312 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.783 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -58.88 -48.78 80.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.31 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -72.26 -48.94 38.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 110.344 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.44 -54.63 44.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 110.317 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 43' ' ' VAL . . . . . 0.681 HG12 ' O ' ' A' ' 39' ' ' VAL . 2.3 p -61.95 -36.49 74.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.26 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.498 ' CG ' ' O ' ' A' ' 40' ' ' ALA . 3.8 mtt -53.24 -49.52 66.66 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.479 1.112 . . . . 0.0 110.989 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 11.2 mmtm -80.48 -19.74 45.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.6 ' HB3' ' HA ' ' A' ' 43' ' ' VAL . . . -70.4 -56.63 6.2 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.108 . . . . 0.0 109.366 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 12.2 t0 -83.32 56.62 3.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -107.92 78.84 1.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.244 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 32.3 t30 -169.19 -41.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.276 179.938 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 50' ' ' GLY . . . . . 0.501 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . -154.4 -85.12 0.05 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.549 1.156 . . . . 0.0 111.069 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 51' ' ' ASP . . . . . 0.501 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 1.8 p30 155.61 67.7 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.477 0.751 . . . . 0.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -116.25 -148.47 9.09 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.464 1.103 . . . . 0.0 110.934 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 53' ' ' TYR . . . . . 0.639 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.2 OUTLIER -129.57 167.84 17.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.48 0.753 . . . . 0.0 111.0 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.677 ' CG2' ' CD2' ' A' ' 59' ' ' PHE . 0.8 OUTLIER -98.17 102.96 14.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.425 1.078 . . . . 0.0 109.344 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.9 HG22 ' HB3' ' A' ' 21' ' ' LYS . 20.0 p -94.74 138.26 32.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 110.418 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.424 ' C ' ' O ' ' A' ' 55' ' ' THR . 0.4 OUTLIER -38.28 -44.2 0.86 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.419 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 11.6 pt-20 -58.61 -47.92 82.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.427 1.079 . . . . 0.0 110.24 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.496 ' O ' ' CB ' ' A' ' 62' ' ' PHE . 1.2 tp10 -75.17 -39.16 60.5 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.468 1.105 . . . . 0.0 110.301 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.677 ' CD2' ' CG2' ' A' ' 54' ' ' ILE . 0.2 OUTLIER -52.08 -41.45 62.4 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.472 1.107 . . . . 0.0 111.065 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 3.1 tt -80.18 -58.67 3.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.28 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 7.6 mm-40 -49.18 -32.78 10.92 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.564 1.165 . . . . 0.0 110.347 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 62' ' ' PHE . . . . . 0.496 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 75.6 t80 -80.02 -35.42 37.3 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 111.068 179.93 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 8.4 t -70.79 -44.91 65.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.005 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 7.6 tt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.098 . . . . 0.0 109.302 -179.989 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 12.8 t . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 110.017 -0.364 . . . . 0.0 110.017 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ASP . . . . . 0.527 ' O ' ' CB ' ' A' ' 3' ' ' ASP . 1.1 t0 40.31 36.45 0.34 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 0.0 109.279 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.527 ' CB ' ' O ' ' A' ' 2' ' ' ASP . 4.3 t0 84.91 -55.6 0.1 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 8' ' ' LYS . 0.0 OUTLIER -166.97 59.3 0.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.154 . . . . 0.0 109.314 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.787 ' O ' HG23 ' A' ' 9' ' ' VAL . 1.1 tt -77.04 -38.15 27.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.429 1.08 . . . . 0.0 109.31 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -63.17 -56.52 19.92 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.507 1.129 . . . . 0.0 111.06 179.943 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.472 HD12 ' HA ' ' A' ' 7' ' ' LEU . 4.8 tp -63.23 -45.93 89.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 0.739 . . . . 0.0 109.302 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.497 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.5 OUTLIER -58.89 -34.6 71.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.296 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.787 HG23 ' O ' ' A' ' 5' ' ' ILE . 2.6 t -63.61 -59.52 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.275 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.426 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.2 OUTLIER -54.52 -57.13 12.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.965 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 11' ' ' TYR . . . . . 0.833 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -50.8 -55.09 18.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.14 . . . . 0.0 111.003 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.1 tmtt? -53.78 -33.79 57.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.935 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -80.11 -27.27 39.19 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.526 1.141 . . . . 0.0 109.367 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' MET . . . . . 0.528 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 1.7 mmt -70.31 -47.28 61.87 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 110.968 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.402 ' HA ' ' OE2' ' A' ' 26' ' ' GLU . 10.1 t70 -44.81 95.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.348 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.471 ' N ' ' O ' ' A' ' 14' ' ' MET . 9.0 p -115.93 -34.96 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 109.341 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ASP . . . . . 0.404 ' C ' ' O ' ' A' ' 16' ' ' VAL . 1.9 t0 -39.79 -60.18 1.04 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.281 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 123.13 79.13 0.45 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.475 1.109 . . . . 0.0 110.894 179.935 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' ASP . . . . . 0.48 ' CB ' ' HE3' ' A' ' 21' ' ' LYS . 0.5 OUTLIER -162.16 -45.85 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 0.78 . . . . 0.0 109.215 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 114.15 -18.3 18.72 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.45 1.094 . . . . 0.0 111.017 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.783 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.59 154.56 17.46 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.507 0.769 . . . . 0.0 109.284 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.833 HD22 ' CD1' ' A' ' 11' ' ' TYR . 7.3 tp -95.76 90.86 5.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.73 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.5 p -93.03 161.54 14.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 110.361 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.1 ttpm? -58.8 -65.77 0.61 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.549 1.155 . . . . 0.0 109.282 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -39.89 -53.98 2.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.129 . . . . 0.0 110.258 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.454 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 65.7 tt0 -62.32 -36.4 82.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.113 . . . . 0.0 110.299 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.685 HG12 ' N ' ' A' ' 28' ' ' THR . 1.2 t -68.09 -70.6 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.14 . . . . 0.0 109.315 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' THR . . . . . 0.852 HG23 ' CG1' ' A' ' 36' ' ' ILE . 19.7 m -42.95 -33.54 0.81 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.487 1.117 . . . . 0.0 110.413 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 23.2 t -64.23 -57.92 8.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 109.958 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -73.95 -31.83 63.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.408 1.068 . . . . 0.0 111.003 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' PHE . . . . . 0.808 ' CE2' HG21 ' A' ' 39' ' ' VAL . 22.5 m-85 -80.14 -18.24 50.33 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 0.0 111.009 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 28' ' ' THR . 0.1 OUTLIER -39.14 -30.87 0.06 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 0.0 109.237 -179.988 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 31' ' ' PHE . 0.0 OUTLIER -92.09 -42.3 10.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.477 ' N ' ' O ' ' A' ' 31' ' ' PHE . 16.7 m-70 -65.81 -124.85 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.574 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.501 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -109.82 43.84 1.63 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.525 1.14 . . . . 0.0 110.979 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 36' ' ' ILE . . . . . 0.852 ' CG1' HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -35.93 -32.81 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.472 0.748 . . . . 0.0 109.317 179.913 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.501 ' N ' ' O ' ' A' ' 35' ' ' GLY . 32.7 mt-10 -75.6 -64.53 1.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 110.345 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -53.53 -41.91 66.87 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.808 HG21 ' CE2' ' A' ' 31' ' ' PHE . 1.4 p -68.96 -41.29 81.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 109.246 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.797 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -51.8 -37.6 52.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.561 1.163 . . . . 0.0 109.28 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 7.6 tt0 -76.75 -43.91 35.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 110.304 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 87.3 mt-30 -63.34 -45.74 89.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.574 1.171 . . . . 0.0 110.301 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 43' ' ' VAL . . . . . 0.774 HG22 ' O ' ' A' ' 39' ' ' VAL . 26.8 m -63.75 -42.26 95.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.354 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.439 ' HB2' ' O ' ' A' ' 40' ' ' ALA . 0.2 OUTLIER -54.91 -46.34 74.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.099 . . . . 0.0 111.042 179.937 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 38.3 mttt -78.66 -19.78 51.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 109.282 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.465 ' HB3' ' HA ' ' A' ' 43' ' ' VAL . . . -77.55 -52.29 9.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.269 -179.939 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 47' ' ' ASP . . . . . 0.447 ' OD2' ' N ' ' A' ' 51' ' ' ASP . 4.0 t0 -59.5 -36.35 75.88 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.503 1.127 . . . . 0.0 109.273 -179.952 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.429 ' HB3' ' O ' ' A' ' 47' ' ' ASP . . . 67.59 -75.2 0.06 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.547 1.155 . . . . 0.0 109.262 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 49' ' ' ASN . . . . . 0.412 ' N ' ' O ' ' A' ' 47' ' ' ASP . 0.8 OUTLIER -64.62 -32.46 74.13 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.463 1.102 . . . . 0.0 109.33 -179.943 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 50' ' ' GLY . . . . . 0.409 ' O ' ' HB2' ' A' ' 51' ' ' ASP . . . 78.35 61.41 2.48 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.485 1.115 . . . . 0.0 110.995 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 51' ' ' ASP . . . . . 0.447 ' N ' ' OD2' ' A' ' 47' ' ' ASP . 25.3 t0 172.2 50.28 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 0.792 . . . . 0.0 109.261 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -162.12 144.22 9.51 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.479 1.112 . . . . 0.0 111.018 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 53' ' ' TYR . . . . . 0.73 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.5 OUTLIER -98.42 166.96 11.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.568 0.805 . . . . 0.0 110.931 -179.945 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.555 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.8 OUTLIER -101.63 107.79 22.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 109.335 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.783 HG22 ' HB3' ' A' ' 21' ' ' LYS . 42.9 p -98.39 144.37 27.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 110.365 -179.952 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 3.6 pp -40.25 -40.23 1.09 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.255 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.445 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 12.0 pt-20 -65.42 -47.33 76.6 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.538 1.149 . . . . 0.0 110.212 -179.918 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.485 ' O ' ' CB ' ' A' ' 62' ' ' PHE . 3.7 tt0 -72.4 -34.16 67.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 110.23 -179.923 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.486 ' CD1' ' CG2' ' A' ' 54' ' ' ILE . 0.3 OUTLIER -65.48 -35.09 79.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 110.999 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.416 ' O ' ' N ' ' A' ' 63' ' ' SER . 0.3 OUTLIER -79.92 -65.39 1.01 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.473 1.108 . . . . 0.0 109.312 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 29.0 tt0 -43.96 -36.93 2.66 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.573 1.171 . . . . 0.0 110.288 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 62' ' ' PHE . . . . . 0.485 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 40.2 t80 -68.28 -38.89 82.15 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.502 1.126 . . . . 0.0 110.973 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 63' ' ' SER . . . . . 0.416 ' N ' ' O ' ' A' ' 60' ' ' LEU . 4.9 m -76.1 -25.46 55.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.426 1.078 . . . . 0.0 110.027 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 2.2 tt . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 -179.978 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 3.8 t . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 110.049 -0.352 . . . . 0.0 110.049 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ASP . . . . . 0.485 ' HA ' HD12 ' A' ' 5' ' ' ILE . 0.4 OUTLIER -62.66 -31.93 72.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 -179.927 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 11.2 m-20 -60.9 -31.64 71.14 Favored 'General case' 0 C--N 1.327 -0.388 0 O-C-N 124.486 1.116 . . . . 0.0 109.36 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -83.12 -37.52 23.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 0.0 109.263 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.485 HD12 ' HA ' ' A' ' 2' ' ' ASP . 63.3 mt -57.21 -57.46 9.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.303 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.4 ' O ' ' HB ' ' A' ' 9' ' ' VAL . . . -45.37 -64.89 2.1 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.486 1.116 . . . . 0.0 110.953 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.403 HD12 ' HA ' ' A' ' 7' ' ' LEU . 2.0 tp -49.32 -36.36 20.9 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 0.773 . . . . 0.0 109.318 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 3.3 ttpm? -67.14 -39.16 86.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.334 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.4 ' HB ' ' O ' ' A' ' 6' ' ' GLY . 55.3 t -59.62 -57.01 13.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 0.0 109.315 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.9 -50.43 66.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.11 . . . . 0.0 109.271 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' TYR . . . . . 0.988 ' CD1' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -60.13 -50.22 74.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.438 1.086 . . . . 0.0 111.066 179.957 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.497 ' C ' ' CD ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -58.29 -32.5 68.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.485 1.116 . . . . 0.0 109.359 179.947 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 14.3 tp -79.47 -65.38 1.01 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' MET . . . . . 0.749 ' O ' HG23 ' A' ' 16' ' ' VAL . 16.7 mtt -51.23 -47.04 62.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.437 1.086 . . . . 0.0 110.964 -179.936 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.48 ' CB ' ' O ' ' A' ' 11' ' ' TYR . 16.4 t0 -39.69 98.35 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.544 1.152 . . . . 0.0 109.277 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.749 HG23 ' O ' ' A' ' 14' ' ' MET . 13.5 t -113.51 -62.16 2.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.414 1.071 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ASP . . . . . 0.42 ' O ' ' CG ' ' A' ' 19' ' ' ASP . 0.9 OUTLIER -48.76 -67.11 0.3 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.29 -179.939 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -57.34 -30.24 61.22 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.525 1.141 . . . . 0.0 110.994 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' ASP . . . . . 0.42 ' CG ' ' O ' ' A' ' 17' ' ' ASP . 0.0 OUTLIER 47.94 26.94 1.05 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 0.756 . . . . 0.0 109.332 180.0 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 20' ' ' GLY . . . . . 0.442 ' N ' ' OD2' ' A' ' 15' ' ' ASP . . . -177.67 -66.22 0.06 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.489 1.118 . . . . 0.0 111.021 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.909 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.89 154.29 17.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 0.785 . . . . 0.0 109.326 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.988 HD13 ' CD1' ' A' ' 11' ' ' TYR . 10.1 tp -96.21 91.73 6.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.317 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.649 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.5 p -92.9 160.65 14.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 110.407 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 27' ' ' VAL . 2.6 ttpp -52.84 -66.2 0.43 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 0.0 109.378 179.9 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -40.68 -47.15 2.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 110.329 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.478 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 4.3 tt0 -60.86 -43.11 98.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 110.271 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.954 HG13 ' CD1' ' A' ' 31' ' ' PHE . 53.2 t -70.06 -71.02 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.547 1.154 . . . . 0.0 109.282 -179.915 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' THR . . . . . 0.667 HG23 ' CG1' ' A' ' 36' ' ' ILE . 96.5 m -35.86 -40.07 0.18 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.082 . . . . 0.0 110.409 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 48.0 t -65.61 -69.95 0.27 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 110.002 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.586 ' CE2' ' HA ' ' A' ' 14' ' ' MET . 1.8 t80 -56.43 -35.37 67.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 111.062 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' PHE . . . . . 1.016 ' CD2' HG11 ' A' ' 39' ' ' VAL . 18.6 m-85 -80.17 -18.0 50.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 111.02 179.95 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.725 ' HA ' HG21 ' A' ' 36' ' ' ILE . 0.3 OUTLIER -38.83 -30.94 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.234 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 31' ' ' PHE . 0.2 OUTLIER -87.99 -47.57 8.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.446 ' N ' ' O ' ' A' ' 31' ' ' PHE . 26.9 m80 -63.06 -130.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 109.542 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.476 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -109.6 44.28 1.53 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.498 1.124 . . . . 0.0 110.983 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 36' ' ' ILE . . . . . 0.725 HG21 ' HA ' ' A' ' 32' ' ' LYS . 0.0 OUTLIER -37.36 -31.86 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.422 0.719 . . . . 0.0 109.349 179.988 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.476 ' N ' ' O ' ' A' ' 35' ' ' GLY . 78.6 mt-10 -65.67 -70.7 0.22 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.468 1.105 . . . . 0.0 110.312 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -58.22 -31.83 67.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.113 . . . . 0.0 109.31 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 1.016 HG11 ' CD2' ' A' ' 31' ' ' PHE . 78.3 t -73.15 -37.45 52.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.627 1.205 . . . . 0.0 109.344 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.651 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -58.58 -48.18 81.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 1.14 . . . . 0.0 109.29 179.953 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -64.12 -49.43 72.24 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.522 1.139 . . . . 0.0 110.37 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 3.6 mm-40 -61.56 -47.15 86.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 110.332 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 43' ' ' VAL . . . . . 0.404 ' HA ' ' HB3' ' A' ' 46' ' ' ALA . 24.1 t -65.11 -40.56 89.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 109.385 179.899 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 1.1 ttm -55.49 -45.07 77.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.424 1.078 . . . . 0.0 110.958 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 7.7 tttt -80.31 -20.25 44.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.423 1.077 . . . . 0.0 109.351 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.405 ' O ' ' C ' ' A' ' 47' ' ' ASP . . . -68.82 -52.32 31.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 109.354 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 47' ' ' ASP . . . . . 0.539 ' O ' ' HB3' ' A' ' 48' ' ' ALA . 0.6 OUTLIER -40.14 -69.64 0.13 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.315 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.539 ' HB3' ' O ' ' A' ' 47' ' ' ASP . . . 73.26 -58.62 0.59 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 49' ' ' ASN . . . . . 0.43 ' C ' ' O ' ' A' ' 48' ' ' ALA . 55.5 t30 -38.44 -52.17 1.56 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.263 -179.944 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 161.59 -49.29 0.35 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.493 1.121 . . . . 0.0 111.018 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 7.4 t0 178.23 59.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 0.77 . . . . 0.0 109.308 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -105.96 -144.43 12.26 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.482 1.114 . . . . 0.0 111.014 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 53' ' ' TYR . . . . . 0.649 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.5 OUTLIER -141.66 166.05 25.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 0.756 . . . . 0.0 110.982 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.629 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -99.62 101.96 12.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.337 179.939 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.909 HG22 ' HB3' ' A' ' 21' ' ' LYS . 39.7 p -94.83 145.26 25.01 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.507 1.129 . . . . 0.0 110.457 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.464 ' H ' HD12 ' A' ' 56' ' ' LEU . 4.8 mp -40.91 -39.69 1.21 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.574 1.171 . . . . 0.0 109.313 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.455 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 11.8 pt-20 -64.9 -46.42 81.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.257 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.465 ' N ' ' O ' ' A' ' 55' ' ' THR . 3.3 tt0 -74.44 -37.46 63.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.298 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.478 ' CD1' ' CG2' ' A' ' 54' ' ' ILE . 0.3 OUTLIER -61.76 -35.06 77.03 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.453 1.095 . . . . 0.0 110.968 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -78.95 -56.37 4.44 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -51.31 -27.14 8.75 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.594 1.184 . . . . 0.0 110.338 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 45.3 t80 -55.05 -53.66 52.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 110.995 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 5.0 t -76.83 -27.77 55.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 110.048 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 7.7 tp . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.394 179.921 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 37.7 t . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 110.029 -0.36 . . . . 0.0 110.029 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ASP . . . . . 0.483 ' HA ' ' CG2' ' A' ' 5' ' ' ILE . 1.0 OUTLIER -74.95 -4.43 38.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 109.344 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -81.69 -23.73 36.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.57 -18.05 12.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.417 1.073 . . . . 0.0 109.378 179.937 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.72 HD13 HG23 ' A' ' 9' ' ' VAL . 0.4 OUTLIER -66.36 -26.16 37.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 179.98 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -70.31 -69.85 1.31 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.532 1.145 . . . . 0.0 110.993 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 6.6 mp -53.32 -43.89 67.98 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.479 0.752 . . . . 0.0 109.285 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 7.2 tmtt? -53.22 -68.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.298 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.72 HG23 HD13 ' A' ' 5' ' ' ILE . 3.3 t -46.03 -40.02 3.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.346 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -50.06 -70.46 0.09 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.389 1.056 . . . . 0.0 109.298 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' TYR . . . . . 0.767 ' CD1' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -62.89 -48.57 78.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 0.0 111.03 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.619 ' N ' ' CG ' ' A' ' 11' ' ' TYR . 0.2 OUTLIER -53.79 -25.77 20.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 109.232 -179.934 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.508 ' CB ' ' O ' ' A' ' 9' ' ' VAL . 1.0 OUTLIER -79.38 -47.46 15.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.242 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 14' ' ' MET . . . . . 0.78 ' HG3' HG23 ' A' ' 16' ' ' VAL . 4.4 tpt -63.01 -70.77 0.19 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.449 1.093 . . . . 0.0 111.012 -179.929 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.443 ' O ' ' O ' ' A' ' 14' ' ' MET . 34.6 t70 39.42 91.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.546 1.154 . . . . 0.0 109.306 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.78 HG23 ' HG3' ' A' ' 14' ' ' MET . 47.0 t -111.43 56.02 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ASP . . . . . 0.429 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 26.9 t0 -147.29 -58.98 0.27 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.416 1.072 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 116.94 67.84 0.39 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.516 1.135 . . . . 0.0 111.034 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -167.94 -42.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 0.744 . . . . 0.0 109.321 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 106.26 0.29 38.03 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.462 1.101 . . . . 0.0 110.959 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.701 ' CB ' HG22 ' A' ' 55' ' ' THR . 5.7 pttt -97.59 150.81 20.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.419 0.717 . . . . 0.0 109.312 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.767 HD13 ' CD1' ' A' ' 11' ' ' TYR . 10.0 tp -95.81 91.91 6.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.228 -179.913 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.606 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.7 OUTLIER -94.57 164.74 12.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 110.39 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.461 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.4 OUTLIER -54.32 -70.4 0.1 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.559 1.162 . . . . 0.0 109.263 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 -39.41 -48.62 1.96 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.103 . . . . 0.0 110.31 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.473 ' O ' ' CB ' ' A' ' 30' ' ' PHE . 11.8 tt0 -60.22 -42.62 95.58 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.525 1.141 . . . . 0.0 110.285 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.645 HG13 ' CD1' ' A' ' 31' ' ' PHE . 2.6 t -72.35 -63.54 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' THR . . . . . 0.51 ' HA ' ' CG1' ' A' ' 36' ' ' ILE . 5.3 m -34.73 -59.82 0.46 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.438 1.086 . . . . 0.0 110.364 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' SER . . . . . 0.456 ' O ' ' N ' ' A' ' 32' ' ' LYS . 0.3 OUTLIER -61.77 -65.33 0.71 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.105 . . . . 0.0 110.014 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.473 ' CB ' ' O ' ' A' ' 26' ' ' GLU . 1.8 t80 -43.41 -45.11 6.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 110.988 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' PHE . . . . . 0.978 ' CE2' HG21 ' A' ' 39' ' ' VAL . 13.4 m-85 -80.05 -20.3 45.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 110.979 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.473 ' N ' ' O ' ' A' ' 28' ' ' THR . 5.5 tmmm? -45.72 -25.97 0.57 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.411 ' N ' ' C ' ' A' ' 31' ' ' PHE . 0.7 OUTLIER -77.49 -42.84 34.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 109.312 179.949 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.482 ' N ' ' O ' ' A' ' 31' ' ' PHE . 4.8 m80 -81.45 -134.21 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.553 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.544 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -105.4 45.24 1.33 Allowed Glycine 0 CA--C 1.531 1.083 0 O-C-N 124.559 1.162 . . . . 0.0 111.001 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 36' ' ' ILE . . . . . 0.77 HD13 ' O ' ' A' ' 36' ' ' ILE . 0.0 OUTLIER -29.23 -49.99 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.555 0.797 . . . . 0.0 109.26 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.784 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 1.1 mm-40 -32.2 -59.45 0.29 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.329 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.93 -69.99 0.13 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.511 1.132 . . . . 0.0 109.321 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.978 HG21 ' CE2' ' A' ' 31' ' ' PHE . 0.3 OUTLIER -44.31 -30.55 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 109.295 -179.969 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.784 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -59.34 -53.99 51.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.364 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -71.5 -43.49 66.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.341 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -60.14 -55.45 33.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 110.308 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 43' ' ' VAL . . . . . 0.697 HG23 ' O ' ' A' ' 39' ' ' VAL . 94.5 t -59.39 -40.38 81.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.393 1.058 . . . . 0.0 109.302 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 3.4 ttt -53.27 -45.39 68.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 111.028 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.1 mttm -80.45 -19.94 44.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.556 1.16 . . . . 0.0 109.268 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.504 ' HB3' ' HA ' ' A' ' 43' ' ' VAL . . . -77.01 -53.76 7.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.13 . . . . 0.0 109.338 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 33.2 t0 -88.72 54.28 2.98 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.454 1.096 . . . . 0.0 109.32 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -104.73 -21.48 13.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 109.28 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 5.1 t-20 -72.83 -14.32 61.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -164.59 -123.36 0.65 Allowed Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.471 1.107 . . . . 0.0 110.989 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 9.8 t0 177.58 60.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 0.763 . . . . 0.0 109.32 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -122.97 -151.05 8.22 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.548 1.155 . . . . 0.0 110.981 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 53' ' ' TYR . . . . . 0.606 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.3 OUTLIER -121.86 166.03 15.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 0.783 . . . . 0.0 110.973 179.981 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.655 ' CG2' ' CD2' ' A' ' 59' ' ' PHE . 0.7 OUTLIER -98.74 102.84 13.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.566 1.166 . . . . 0.0 109.304 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.701 HG22 ' CB ' ' A' ' 21' ' ' LYS . 41.3 p -95.69 141.91 28.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.541 1.151 . . . . 0.0 110.36 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.883 HD22 ' O ' ' A' ' 56' ' ' LEU . 0.1 OUTLIER -36.43 -41.97 0.31 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.296 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.505 ' N ' HD13 ' A' ' 56' ' ' LEU . 14.7 pt-20 -65.98 -50.07 65.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.329 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.508 ' N ' ' O ' ' A' ' 55' ' ' THR . 1.1 tp10 -68.93 -40.83 78.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 110.289 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.655 ' CD2' ' CG2' ' A' ' 54' ' ' ILE . 0.2 OUTLIER -56.9 -43.53 81.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 110.995 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -71.21 -67.46 0.51 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -43.06 -30.89 0.48 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.119 . . . . 0.0 110.403 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 62' ' ' PHE . . . . . 0.467 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 12.5 t80 -79.02 -51.61 9.36 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.504 1.127 . . . . 0.0 111.024 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 4.4 t -59.27 -29.2 67.4 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.096 . . . . 0.0 110.041 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 109.323 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.068 -0.345 . . . . 0.0 110.068 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -76.72 -22.29 54.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.288 -179.944 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -70.75 -23.91 62.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.439 1.087 . . . . 0.0 109.317 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.466 ' O ' ' CB ' ' A' ' 8' ' ' LYS . 6.6 mtpm? -97.89 -32.1 11.86 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.493 1.121 . . . . 0.0 109.319 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.948 ' O ' HG23 ' A' ' 9' ' ' VAL . 47.3 mt -66.46 -68.2 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.445 1.091 . . . . 0.0 109.301 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -38.58 -68.69 0.43 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.457 1.098 . . . . 0.0 111.008 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.511 HD23 ' CZ ' ' A' ' 59' ' ' PHE . 1.4 tp -47.41 -49.87 23.99 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 0.76 . . . . 0.0 109.274 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.466 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.5 OUTLIER -54.84 -43.34 72.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.548 1.155 . . . . 0.0 109.324 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.948 HG23 ' O ' ' A' ' 5' ' ' ILE . 21.0 t -55.31 -69.06 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.602 1.189 . . . . 0.0 109.339 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.439 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.2 OUTLIER -49.64 -49.79 45.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.272 179.961 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 11' ' ' TYR . . . . . 0.934 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.4 OUTLIER -53.8 -56.94 13.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.573 1.171 . . . . 0.0 110.973 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -55.86 -30.02 60.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 109.337 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.3 tp -80.3 -28.78 38.17 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.54 1.15 . . . . 0.0 109.324 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' MET . . . . . 0.66 ' HB3' HD11 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -76.56 -47.43 22.56 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.441 1.088 . . . . 0.0 110.98 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.413 ' HA ' ' OE2' ' A' ' 26' ' ' GLU . 1.2 t70 -61.53 86.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.105 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.417 ' O ' ' C ' ' A' ' 17' ' ' ASP . 10.1 t -111.56 -23.73 4.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 109.339 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' ASP . . . . . 0.417 ' C ' ' O ' ' A' ' 16' ' ' VAL . 24.2 t70 -39.34 -44.06 1.26 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 0.0 109.31 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 110.6 16.5 10.06 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.474 1.109 . . . . 0.0 110.981 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 59.1 m-20 -96.8 -44.33 7.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 0.799 . . . . 0.0 109.262 -179.935 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 112.57 -27.26 10.05 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.504 1.127 . . . . 0.0 110.999 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.8 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.1 OUTLIER -96.58 149.41 21.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 0.771 . . . . 0.0 109.232 -179.963 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.934 HD22 ' CD1' ' A' ' 11' ' ' TYR . 2.6 tp -94.81 92.07 6.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 0.0 109.238 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.824 ' O ' HG23 ' A' ' 27' ' ' VAL . 1.7 p -92.15 159.56 15.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 0.0 110.449 179.924 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 28' ' ' THR . 0.3 OUTLIER -53.37 -56.63 15.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.219 -179.976 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -45.78 -60.27 2.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 110.254 -179.918 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.413 ' OE2' ' HA ' ' A' ' 15' ' ' ASP . 85.7 tt0 -60.3 -31.91 70.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.579 1.175 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 1.046 HG13 ' CD1' ' A' ' 31' ' ' PHE . 40.0 t -70.66 -71.48 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.252 -179.921 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' THR . . . . . 0.731 HG23 HG12 ' A' ' 36' ' ' ILE . 23.2 m -40.51 -33.48 0.27 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 110.385 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 23.2 t -67.83 -58.89 3.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.431 1.082 . . . . 0.0 110.014 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.561 ' CD1' ' HG3' ' A' ' 14' ' ' MET . 0.6 OUTLIER -71.77 -32.42 67.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 0.0 111.016 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 31' ' ' PHE . . . . . 1.046 ' CD1' HG13 ' A' ' 27' ' ' VAL . 27.0 m-85 -80.61 -18.01 49.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.098 . . . . 0.0 110.991 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.483 ' CD ' ' O ' ' A' ' 28' ' ' THR . 1.0 OUTLIER -39.7 -29.73 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 109.28 -179.926 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.459 ' N ' ' C ' ' A' ' 31' ' ' PHE . 17.8 mtpt -79.61 -50.79 10.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 109.326 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.478 ' N ' ' O ' ' A' ' 31' ' ' PHE . 1.6 m-70 -67.44 -134.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.58 1.175 . . . . 0.0 109.566 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.546 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -120.8 51.7 0.77 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.579 1.175 . . . . 0.0 110.954 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 36' ' ' ILE . . . . . 0.731 HG12 HG23 ' A' ' 28' ' ' THR . 0.4 OUTLIER -29.05 -50.02 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.517 0.775 . . . . 0.0 109.303 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.859 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 39.3 mt-10 -33.22 -70.69 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 110.345 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -48.86 -66.76 0.35 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.536 1.148 . . . . 0.0 109.314 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.872 HG21 ' CE2' ' A' ' 31' ' ' PHE . 57.9 t -43.3 -32.17 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.41 1.069 . . . . 0.0 109.306 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.859 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -60.81 -52.77 63.67 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.449 1.093 . . . . 0.0 109.318 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -58.8 -46.69 87.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 42' ' ' GLN . . . . . 0.414 ' O ' ' HB2' ' A' ' 46' ' ' ALA . 1.9 tt0 -66.29 -39.68 89.52 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 0.0 110.329 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 43' ' ' VAL . . . . . 0.453 HG23 ' O ' ' A' ' 39' ' ' VAL . 6.1 t -68.38 -38.88 80.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.68 -44.59 96.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 0.0 110.957 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 27.5 mttt -80.43 -19.62 45.73 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.521 1.138 . . . . 0.0 109.352 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.414 ' HB2' ' O ' ' A' ' 42' ' ' GLN . . . -65.74 -59.03 4.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 109.299 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 47' ' ' ASP . . . . . 0.429 ' O ' ' N ' ' A' ' 49' ' ' ASN . 1.1 p30 -68.95 -13.65 62.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.167 . . . . 0.0 109.36 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.402 ' O ' ' C ' ' A' ' 49' ' ' ASN . . . 65.85 -75.99 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.13 . . . . 0.0 109.345 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 49' ' ' ASN . . . . . 0.429 ' N ' ' O ' ' A' ' 47' ' ' ASP . 47.1 t30 -40.46 -47.99 2.7 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.552 1.158 . . . . 0.0 109.387 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 50' ' ' GLY . . . . . 0.408 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . 104.87 53.78 0.79 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.497 1.123 . . . . 0.0 111.009 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 51' ' ' ASP . . . . . 0.422 ' N ' ' OD1' ' A' ' 51' ' ' ASP . 4.1 p30 162.68 61.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 0.788 . . . . 0.0 109.289 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -136.39 -146.31 5.18 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.455 1.097 . . . . 0.0 111.036 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 53' ' ' TYR . . . . . 0.669 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.4 OUTLIER -165.09 167.91 17.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 0.753 . . . . 0.0 111.024 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.571 ' O ' HG22 ' A' ' 54' ' ' ILE . 1.0 OUTLIER -99.26 103.91 15.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.118 . . . . 0.0 109.321 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.8 HG22 ' HB3' ' A' ' 21' ' ' LYS . 44.0 p -97.26 138.44 34.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 110.445 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.444 ' C ' ' O ' ' A' ' 55' ' ' THR . 0.4 OUTLIER -36.59 -41.2 0.29 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.296 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 57' ' ' GLU . . . . . 0.426 ' CG ' ' N ' ' A' ' 58' ' ' GLU . 11.0 pt-20 -68.0 -53.68 24.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 110.336 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.426 ' N ' ' CG ' ' A' ' 57' ' ' GLU . 0.4 OUTLIER -62.22 -40.0 94.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 110.372 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.547 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.2 OUTLIER -64.51 -36.03 82.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 111.005 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -73.0 -57.87 3.72 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.449 1.093 . . . . 0.0 109.262 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -53.98 -31.55 51.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 110.236 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 17.0 t80 -42.16 -43.52 3.37 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.527 1.142 . . . . 0.0 111.022 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 63' ' ' SER . . . . . 0.462 ' CB ' ' HD2' ' A' ' 4' ' ' LYS . 3.5 t -80.2 -42.5 23.22 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.471 1.107 . . . . 0.0 109.983 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.478 ' O ' ' CB ' ' A' ' 8' ' ' LYS . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . 0.542 ' O ' HG23 ' A' ' 9' ' ' VAL . 6.5 tp -59.69 -57.15 12.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 109.264 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . 0.524 ' N ' HG23 ' A' ' 5' ' ' ILE . . . -71.41 -58.18 5.63 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.513 1.133 . . . . 0.0 111.027 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -42.64 -38.97 2.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 0.74 . . . . 0.0 109.273 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.478 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.5 OUTLIER -73.29 -46.42 49.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.317 179.965 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.542 HG23 ' O ' ' A' ' 5' ' ' ILE . 3.3 t -49.79 -62.38 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.547 1.155 . . . . 0.0 109.282 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.48 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.7 OUTLIER -56.11 -50.37 71.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.3 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . 0.6 ' CE1' ' HB2' ' A' ' 22' ' ' LEU . 0.2 OUTLIER -51.9 -58.09 7.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.145 . . . . 0.0 111.007 -179.981 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.82 -32.47 52.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -80.25 -26.0 39.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . 0.492 ' HG3' ' CD2' ' A' ' 30' ' ' PHE . 0.0 OUTLIER -75.23 -55.45 5.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 111.01 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.41 ' HA ' ' OE2' ' A' ' 26' ' ' GLU . 4.8 t70 -40.34 96.62 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.536 HG11 ' CD1' ' A' ' 30' ' ' PHE . 10.5 p -113.56 -22.71 4.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . 0.451 ' OD1' ' N ' ' A' ' 18' ' ' GLY . 1.8 t0 -38.87 -78.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.451 ' N ' ' OD1' ' A' ' 17' ' ' ASP . . . 145.76 62.29 0.02 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.537 1.148 . . . . 0.0 111.031 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -159.56 -49.04 0.05 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 0.765 . . . . 0.0 109.305 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 118.69 -7.15 13.64 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.493 1.121 . . . . 0.0 111.018 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.743 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.39 148.85 22.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 0.776 . . . . 0.0 109.256 -179.964 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.6 ' HB2' ' CE1' ' A' ' 11' ' ' TYR . 10.2 tp -95.35 92.23 6.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.108 . . . . 0.0 109.331 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.666 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.2 p -92.61 161.02 14.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 110.397 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.469 ' O ' ' N ' ' A' ' 27' ' ' VAL . 2.0 tttt -59.24 -67.39 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.316 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -39.99 -54.16 2.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.301 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . 0.41 ' OE2' ' HA ' ' A' ' 15' ' ' ASP . 69.5 tt0 -62.46 -35.28 78.82 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 110.304 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.703 HG13 ' CD1' ' A' ' 31' ' ' PHE . 1.3 t -67.16 -71.29 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.532 1.145 . . . . 0.0 109.252 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . 0.946 HG23 HG13 ' A' ' 36' ' ' ILE . 1.9 m -44.85 -32.17 1.49 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.456 1.097 . . . . 0.0 110.401 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -63.61 -54.47 35.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.018 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . 0.536 ' CD1' HG11 ' A' ' 16' ' ' VAL . 1.6 t80 -79.9 -32.96 40.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 111.041 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . 0.703 ' CD1' HG13 ' A' ' 27' ' ' VAL . 24.3 m-85 -78.8 -18.48 54.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.093 . . . . 0.0 110.972 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.65 ' HA ' HG21 ' A' ' 36' ' ' ILE . 0.5 OUTLIER -41.26 -28.66 0.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.311 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . 0.438 ' N ' ' C ' ' A' ' 31' ' ' PHE . 8.9 tttt -88.8 -44.37 10.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.465 ' N ' ' O ' ' A' ' 31' ' ' PHE . 34.6 m170 -67.04 -130.67 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.586 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . 0.47 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -107.24 43.46 1.69 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.531 1.145 . . . . 0.0 111.011 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' ILE . . . . . 0.946 HG13 HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -36.37 -33.12 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.46 0.741 . . . . 0.0 109.286 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.47 ' N ' ' O ' ' A' ' 35' ' ' GLY . 7.4 mt-10 -65.33 -70.51 0.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.84 -33.31 68.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 0.0 109.283 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.62 HG21 ' CD2' ' A' ' 31' ' ' PHE . 77.9 t -71.69 -38.0 64.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.66 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -58.24 -46.3 86.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 16.5 tt0 -64.45 -51.35 63.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.286 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 3.8 mm-40 -62.3 -39.43 92.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 110.27 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . 0.439 HG23 ' O ' ' A' ' 39' ' ' VAL . 12.5 t -67.23 -43.92 87.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.108 . . . . 0.0 109.268 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.12 -43.81 78.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.992 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 21.2 mmtt -80.56 -19.81 44.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.261 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -68.98 -57.0 6.08 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . 0.412 ' O ' ' C ' ' A' ' 48' ' ' ALA . 0.3 OUTLIER -42.26 -59.46 1.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.412 ' C ' ' O ' ' A' ' 47' ' ' ASP . . . 39.05 49.58 1.65 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.285 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 43.5 t30 -146.7 -46.95 0.19 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 109.34 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 162.3 -57.5 0.29 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.506 1.129 . . . . 0.0 111.005 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 6.3 t70 176.38 66.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 0.77 . . . . 0.0 109.251 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -113.31 -143.04 8.48 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.504 1.127 . . . . 0.0 110.97 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' TYR . . . . . 0.666 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.3 OUTLIER -146.9 167.49 23.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.525 0.779 . . . . 0.0 111.001 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.629 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -98.64 102.09 12.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 -179.983 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.743 HG22 ' HB3' ' A' ' 21' ' ' LYS . 68.2 p -95.6 147.78 23.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 110.4 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.677 ' O ' HD12 ' A' ' 60' ' ' LEU . 1.2 mp -40.33 -39.78 1.03 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.271 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.463 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 18.4 pt-20 -66.91 -47.39 71.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.532 1.145 . . . . 0.0 110.255 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.463 ' N ' ' HG3' ' A' ' 57' ' ' GLU . 2.3 tt0 -70.41 -33.32 71.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.278 -179.948 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.453 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.1 OUTLIER -66.12 -39.64 90.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 110.996 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.677 HD12 ' O ' ' A' ' 56' ' ' LEU . 1.8 mt -80.75 -27.0 36.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 5.5 tt0 -71.39 -34.64 70.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.554 1.159 . . . . 0.0 110.291 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -74.42 -29.93 61.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 111.038 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -78.09 -27.7 48.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.988 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 50.6 tp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.261 -179.975 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.402 ' O ' ' C ' ' A' ' 5' ' ' ILE . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . 0.782 ' O ' HG23 ' A' ' 9' ' ' VAL . 6.6 tp -39.77 -55.08 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.52 1.138 . . . . 0.0 109.362 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . 0.528 ' N ' HG23 ' A' ' 5' ' ' ILE . . . -59.21 -65.64 3.32 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.474 1.109 . . . . 0.0 110.999 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.5 tp -44.55 -39.45 4.92 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.516 0.774 . . . . 0.0 109.259 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 9.8 ttpp -64.15 -46.05 85.79 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.534 1.146 . . . . 0.0 109.361 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.782 HG23 ' O ' ' A' ' 5' ' ' ILE . 73.3 t -51.41 -60.0 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.463 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.7 OUTLIER -57.81 -49.01 78.07 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 109.395 179.919 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . 0.641 ' HD1' HD11 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -53.24 -56.08 19.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 111.001 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.43 -34.11 60.75 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.531 1.144 . . . . 0.0 109.272 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.1 tp -80.35 -23.61 40.41 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 1.127 . . . . 0.0 109.322 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . 0.467 ' HA ' ' CE2' ' A' ' 30' ' ' PHE . 0.1 OUTLIER -73.76 -56.91 4.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.439 1.087 . . . . 0.0 110.942 -179.924 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.435 ' C ' ' O ' ' A' ' 14' ' ' MET . 11.2 t0 -38.2 98.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.337 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.454 ' N ' ' O ' ' A' ' 14' ' ' MET . 9.9 p -115.39 -35.18 2.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.259 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . 0.422 ' C ' ' O ' ' A' ' 16' ' ' VAL . 4.2 t70 -38.74 -71.79 0.07 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.526 1.141 . . . . 0.0 109.344 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 134.5 43.09 0.13 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.513 1.133 . . . . 0.0 111.037 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 26.2 m-20 -128.84 -43.64 1.36 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.527 0.781 . . . . 0.0 109.309 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.29 -23.02 10.79 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.462 1.101 . . . . 0.0 111.036 -179.932 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.969 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -96.2 147.8 23.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.438 0.728 . . . . 0.0 109.32 179.928 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.641 HD11 ' HD1' ' A' ' 11' ' ' TYR . 5.8 mt -94.74 94.44 8.11 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.461 1.1 . . . . 0.0 109.38 179.932 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.601 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.2 p -92.41 161.24 14.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.563 1.164 . . . . 0.0 110.411 -179.937 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.443 ' O ' ' N ' ' A' ' 27' ' ' VAL . 12.2 ttmt -54.73 -66.37 0.41 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.532 1.145 . . . . 0.0 109.349 179.925 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -40.44 -56.24 2.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.439 1.087 . . . . 0.0 110.346 179.943 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 82.3 tt0 -63.03 -33.32 75.18 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.437 1.086 . . . . 0.0 110.301 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.63 HG12 ' N ' ' A' ' 28' ' ' THR . 1.8 t -68.69 -71.14 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.34 179.917 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . 0.793 HG23 HG13 ' A' ' 36' ' ' ILE . 15.6 m -43.48 -35.68 1.73 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 110.378 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 12.7 t -62.16 -58.61 7.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.443 1.089 . . . . 0.0 110.039 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . 0.467 ' CE2' ' HA ' ' A' ' 14' ' ' MET . 1.7 t80 -72.59 -34.91 67.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 111.023 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . 0.948 ' CE2' HG21 ' A' ' 39' ' ' VAL . 17.3 m-85 -75.7 -19.72 58.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.446 1.091 . . . . 0.0 111.031 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.499 ' CB ' ' O ' ' A' ' 28' ' ' THR . 8.1 mmtt -55.46 -20.67 13.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 109.319 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.3 tttm -85.65 -19.32 31.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.32 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.403 ' N ' ' O ' ' A' ' 31' ' ' PHE . 3.8 m80 -106.22 -132.77 0.32 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 0.0 109.545 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . 0.529 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -105.59 43.59 1.64 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.513 1.133 . . . . 0.0 110.974 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' ILE . . . . . 0.793 HG13 HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -29.8 -44.62 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.539 0.788 . . . . 0.0 109.391 -179.99 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.843 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -40.74 -60.29 1.19 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.119 . . . . 0.0 110.27 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.417 ' N ' ' O ' ' A' ' 35' ' ' GLY . 5.4 mttm -51.88 -63.32 1.18 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.536 1.148 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.948 HG21 ' CE2' ' A' ' 31' ' ' PHE . 0.4 OUTLIER -50.94 -28.21 6.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.285 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.843 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -60.22 -53.47 57.29 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 23.0 tt0 -69.82 -44.79 69.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.14 . . . . 0.0 110.321 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -60.99 -54.75 41.07 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.47 1.106 . . . . 0.0 110.267 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . 0.674 HG12 ' O ' ' A' ' 39' ' ' VAL . 1.8 p -64.98 -27.88 43.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.39 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.502 ' CG ' ' O ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -61.05 -48.64 80.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 111.052 179.909 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 3.2 mmpt? -80.5 -21.99 41.38 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.506 1.129 . . . . 0.0 109.267 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.544 ' HB3' ' HA ' ' A' ' 43' ' ' VAL . . . -76.87 -51.84 10.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 109.333 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 8.2 t0 -83.54 51.84 2.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.295 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -80.7 -15.47 56.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.308 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 13.4 t30 -56.93 -27.5 61.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 109.28 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . 0.465 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . 153.82 -55.48 0.43 Allowed Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.479 1.112 . . . . 0.0 110.969 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . 0.465 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 6.3 m-20 159.07 70.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 0.758 . . . . 0.0 109.328 -179.935 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -103.72 -136.52 8.99 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.483 1.115 . . . . 0.0 110.998 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' TYR . . . . . 0.601 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.3 OUTLIER -156.42 169.22 25.1 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.548 0.793 . . . . 0.0 111.008 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.617 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -97.42 102.84 13.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.306 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.969 HG22 ' HB3' ' A' ' 21' ' ' LYS . 71.0 p -97.46 142.21 29.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 110.402 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.437 ' C ' ' O ' ' A' ' 55' ' ' THR . 0.6 OUTLIER -37.34 -40.47 0.35 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.107 . . . . 0.0 109.241 179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.424 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 13.5 pt-20 -68.03 -51.98 40.72 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.526 1.141 . . . . 0.0 110.284 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.446 ' O ' ' CD1' ' A' ' 62' ' ' PHE . 0.6 OUTLIER -64.6 -40.41 95.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 110.283 -179.99 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.465 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.2 OUTLIER -63.69 -35.96 82.28 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.562 1.164 . . . . 0.0 111.006 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -78.95 -66.76 0.82 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 0.0 109.307 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -40.81 -38.84 0.99 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.528 1.143 . . . . 0.0 110.319 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 62' ' ' PHE . . . . . 0.446 ' CD1' ' O ' ' A' ' 58' ' ' GLU . 0.4 OUTLIER -46.97 -43.19 19.01 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.454 1.096 . . . . 0.0 111.01 179.957 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 4.7 t -79.46 -46.04 18.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.431 1.082 . . . . 0.0 110.034 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.432 1.082 . . . . 0.0 109.299 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.474 ' HG2' ' CB ' ' A' ' 63' ' ' SER . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.251 -0.648 . . . . 0.0 109.251 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . 0.64 ' O ' HG23 ' A' ' 9' ' ' VAL . 18.2 mt -59.26 -61.9 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.517 1.135 . . . . 0.0 109.279 -179.942 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . 0.413 ' O ' ' N ' ' A' ' 9' ' ' VAL . . . -42.31 -66.11 1.14 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.514 1.134 . . . . 0.0 111.038 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -46.97 -39.43 12.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 0.75 . . . . 0.0 109.252 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -67.52 -38.89 84.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.573 1.171 . . . . 0.0 109.321 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.64 HG23 ' O ' ' A' ' 5' ' ' ILE . 98.1 t -56.92 -57.51 9.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.467 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.1 OUTLIER -58.91 -50.52 73.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.135 . . . . 0.0 109.251 -179.963 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . 0.763 ' CD1' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -55.26 -58.2 8.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 110.965 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.404 ' CD ' ' C ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -54.77 -32.29 59.85 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.545 1.153 . . . . 0.0 109.309 -179.958 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -80.43 -24.81 39.36 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.485 1.116 . . . . 0.0 109.308 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . 0.529 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 0.3 OUTLIER -76.08 -47.4 24.72 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.491 1.119 . . . . 0.0 110.967 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.2 t70 -53.22 90.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.43 1.081 . . . . 0.0 109.322 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.455 ' N ' ' O ' ' A' ' 14' ' ' MET . 12.6 t -114.84 -32.65 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.289 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . 0.445 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 20.6 t0 -39.43 -34.02 0.19 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.402 ' N ' ' C ' ' A' ' 16' ' ' VAL . . . 98.04 80.97 1.57 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.464 1.102 . . . . 0.0 111.015 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 8.9 m-20 -161.0 -53.9 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.45 0.735 . . . . 0.0 109.261 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 117.17 -22.66 10.27 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.474 1.109 . . . . 0.0 110.976 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.815 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -96.93 147.94 23.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 0.779 . . . . 0.0 109.338 179.941 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.763 HD13 ' CD1' ' A' ' 11' ' ' TYR . 9.4 tp -94.94 92.11 6.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.881 HG22 ' HB3' ' A' ' 53' ' ' TYR . 4.9 p -91.88 156.73 17.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 110.449 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.414 ' HG3' ' N ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -58.53 -39.3 79.75 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.467 1.104 . . . . 0.0 109.279 179.996 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.414 ' N ' ' HG3' ' A' ' 24' ' ' LYS . 1.5 tt0 -59.92 -56.83 16.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.084 . . . . 0.0 110.252 -179.94 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . 0.445 ' OE2' ' N ' ' A' ' 17' ' ' ASP . 63.4 tt0 -63.52 -31.46 72.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.319 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.647 HG12 ' N ' ' A' ' 28' ' ' THR . 1.4 t -70.09 -70.93 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.346 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . 0.647 ' N ' HG12 ' A' ' 27' ' ' VAL . 6.1 t -45.29 -32.44 1.98 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 110.369 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 9.1 t -67.52 -50.1 60.33 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.587 1.179 . . . . 0.0 110.024 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -80.74 -29.8 36.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.14 . . . . 0.0 110.976 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . 0.689 ' CE2' HG21 ' A' ' 39' ' ' VAL . 14.2 m-85 -79.9 -19.06 49.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 111.018 179.942 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.98 -20.24 3.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 109.364 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -87.37 -28.31 22.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.431 ' N ' ' O ' ' A' ' 31' ' ' PHE . 67.3 m80 -93.84 -129.9 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 0.0 109.572 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . 0.529 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -105.49 42.96 1.77 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.482 1.114 . . . . 0.0 111.051 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' ILE . . . . . 0.529 ' C ' ' O ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -29.86 -53.58 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.541 0.789 . . . . 0.0 109.289 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.782 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 38.2 mt-10 -37.87 -57.73 0.99 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.085 . . . . 0.0 110.279 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.454 ' N ' ' O ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -52.85 -66.32 0.41 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 109.291 179.949 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.689 HG21 ' CE2' ' A' ' 31' ' ' PHE . 0.4 OUTLIER -49.0 -30.64 3.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.521 1.138 . . . . 0.0 109.344 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.782 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -58.45 -50.32 74.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 27.2 tt0 -71.85 -48.61 44.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.117 . . . . 0.0 110.265 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -57.07 -52.21 66.18 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.59 1.182 . . . . 0.0 110.281 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . 0.678 HG23 ' O ' ' A' ' 39' ' ' VAL . 97.5 t -61.22 -40.06 84.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 109.233 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 3.8 mtt -52.5 -47.76 66.4 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.431 1.082 . . . . 0.0 111.033 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 11.6 mmtt -80.23 -19.35 47.11 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.488 1.117 . . . . 0.0 109.287 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.558 ' HB3' ' HA ' ' A' ' 43' ' ' VAL . . . -74.94 -53.98 8.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.152 . . . . 0.0 109.309 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . 0.448 ' OD2' ' N ' ' A' ' 52' ' ' GLY . 8.1 t0 -101.78 56.0 0.82 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.413 1.071 . . . . 0.0 109.337 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -94.28 -29.25 15.15 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -69.83 -12.11 61.37 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.466 1.103 . . . . 0.0 109.291 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -166.72 -123.34 0.65 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.503 1.127 . . . . 0.0 111.004 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 7.9 t0 175.69 57.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 0.742 . . . . 0.0 109.265 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . 0.448 ' N ' ' OD2' ' A' ' 47' ' ' ASP . . . -103.19 -146.91 17.8 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.503 1.127 . . . . 0.0 111.062 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' TYR . . . . . 0.881 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.4 OUTLIER -130.74 166.87 19.83 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.548 0.793 . . . . 0.0 111.005 179.968 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.62 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.8 OUTLIER -99.05 101.77 12.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.456 1.098 . . . . 0.0 109.353 179.934 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.815 HG22 ' HB3' ' A' ' 21' ' ' LYS . 72.5 p -95.85 143.84 26.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.339 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.425 ' C ' ' O ' ' A' ' 55' ' ' THR . 4.5 mp -38.53 -40.96 0.62 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.158 . . . . 0.0 109.25 -179.924 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.45 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 14.1 pt-20 -65.24 -50.27 66.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.099 . . . . 0.0 110.296 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.456 ' N ' ' O ' ' A' ' 55' ' ' THR . 7.9 tt0 -69.14 -38.63 78.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.266 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.485 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.3 OUTLIER -62.51 -34.5 77.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.406 1.066 . . . . 0.0 111.011 179.995 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -77.72 -57.14 3.97 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.533 1.145 . . . . 0.0 109.284 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 23.2 tt0 -48.84 -39.31 25.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.288 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -46.06 -49.59 16.16 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.591 1.182 . . . . 0.0 110.993 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . 0.474 ' CB ' ' HG2' ' A' ' 4' ' ' LYS . 14.8 t -75.78 -52.16 11.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 0.0 109.957 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 109.312 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.356 -0.609 . . . . 0.0 109.356 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . 0.974 ' O ' HG23 ' A' ' 9' ' ' VAL . 0.3 OUTLIER -52.33 -31.12 14.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 179.924 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . 0.442 ' O ' ' N ' ' A' ' 9' ' ' VAL . . . -66.65 -69.28 1.4 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.512 1.132 . . . . 0.0 110.999 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mp -46.51 -35.17 5.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 0.761 . . . . 0.0 109.334 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.535 ' HD2' HD23 ' A' ' 56' ' ' LEU . 22.1 ttpt -67.67 -41.09 84.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.367 179.934 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.974 HG23 ' O ' ' A' ' 5' ' ' ILE . 44.6 t -58.39 -44.46 88.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.311 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.471 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.0 OUTLIER -70.93 -46.7 61.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . 0.891 ' CD1' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -60.51 -55.97 27.03 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 0.0 110.968 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.464 ' HB3' HD21 ' A' ' 56' ' ' LEU . 0.0 OUTLIER -54.48 -41.62 69.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.558 1.161 . . . . 0.0 109.279 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.559 HD13 ' O ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -72.18 -34.07 68.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.278 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . 0.995 ' O ' HG23 ' A' ' 16' ' ' VAL . 1.4 ttp -71.52 -41.27 69.41 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.567 1.167 . . . . 0.0 110.948 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.494 ' OD2' ' CA ' ' A' ' 20' ' ' GLY . 5.8 t70 -43.55 96.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.363 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.995 HG23 ' O ' ' A' ' 14' ' ' MET . 76.5 t -128.47 78.56 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.288 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -148.87 -57.15 0.21 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.302 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 130.18 42.96 0.2 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.428 1.08 . . . . 0.0 111.076 -179.938 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 19.1 p-10 -137.4 -48.09 0.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.596 0.821 . . . . 0.0 109.272 -179.927 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . 0.494 ' CA ' ' OD2' ' A' ' 15' ' ' ASP . . . 103.01 -6.9 51.95 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.496 1.122 . . . . 0.0 110.97 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.613 ' CG ' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -98.15 155.1 17.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 0.782 . . . . 0.0 109.327 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.891 HD13 ' CD1' ' A' ' 11' ' ' TYR . 6.7 tp -96.53 91.8 5.95 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 109.368 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.591 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.7 OUTLIER -93.21 164.5 13.22 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.503 1.127 . . . . 0.0 110.418 -179.982 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.465 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.5 OUTLIER -64.32 -65.91 0.61 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -40.1 -54.36 2.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 110.334 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . 0.447 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 86.6 tt0 -61.89 -35.29 77.91 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.49 1.119 . . . . 0.0 110.257 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.692 HG13 ' CD1' ' A' ' 31' ' ' PHE . 1.3 t -67.45 -71.25 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.111 . . . . 0.0 109.352 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . 0.805 HG23 HG13 ' A' ' 36' ' ' ILE . 1.7 m -44.62 -30.87 0.99 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.422 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.35 -54.5 27.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.553 1.158 . . . . 0.0 110.011 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . 0.43 ' CD2' ' CG ' ' A' ' 14' ' ' MET . 0.5 OUTLIER -79.57 -31.44 41.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 111.072 179.911 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . 1.079 ' CE2' HG11 ' A' ' 39' ' ' VAL . 24.5 m-85 -80.35 -18.48 48.96 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.566 1.166 . . . . 0.0 110.986 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.494 ' CB ' ' O ' ' A' ' 28' ' ' THR . 0.4 OUTLIER -46.11 -25.83 0.65 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.476 1.11 . . . . 0.0 109.259 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . 0.415 ' N ' ' C ' ' A' ' 31' ' ' PHE . 0.3 OUTLIER -90.67 -34.81 15.27 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.485 1.115 . . . . 0.0 109.308 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.492 ' N ' ' O ' ' A' ' 31' ' ' PHE . 16.7 m170 -79.32 -129.4 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.501 1.126 . . . . 0.0 109.601 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . 0.6 ' O ' HG22 ' A' ' 39' ' ' VAL . . . -107.37 43.98 1.58 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.447 1.092 . . . . 0.0 110.972 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' ILE . . . . . 0.805 HG13 HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -34.49 -44.96 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.533 0.784 . . . . 0.0 109.312 179.974 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.404 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 3.3 mm-40 -53.09 -54.22 38.84 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.11 . . . . 0.0 110.27 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.495 ' N ' ' O ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -61.64 -70.14 0.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.434 1.084 . . . . 0.0 109.238 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 1.079 HG11 ' CE2' ' A' ' 31' ' ' PHE . 0.0 OUTLIER -42.32 -40.12 0.88 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.267 -179.932 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.596 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -55.91 -48.06 76.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.471 1.107 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . 0.45 ' N ' ' O ' ' A' ' 38' ' ' LYS . 21.3 tt0 -67.1 -52.37 42.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.15 . . . . 0.0 110.292 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.89 -46.14 85.37 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.426 1.078 . . . . 0.0 110.323 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . 0.461 HG23 ' O ' ' A' ' 39' ' ' VAL . 37.6 t -62.51 -42.88 97.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 109.299 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -54.26 -42.04 69.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.416 1.072 . . . . 0.0 110.972 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.2 mttm -79.54 -23.38 42.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.327 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -76.79 -51.45 11.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.139 . . . . 0.0 109.276 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 7.0 t0 -85.5 51.55 2.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.381 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -101.83 79.49 1.92 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 109.231 -179.898 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 19.4 t-20 -169.79 -41.87 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 109.284 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . 0.5 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . -149.83 -87.64 0.06 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.513 1.133 . . . . 0.0 111.051 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . 0.5 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 1.4 m-20 156.15 70.44 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 0.744 . . . . 0.0 109.302 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -120.48 -147.81 7.93 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.463 1.102 . . . . 0.0 111.022 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' TYR . . . . . 0.591 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.3 OUTLIER -127.82 167.11 17.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.401 0.706 . . . . 0.0 110.981 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.607 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -98.65 103.08 14.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.299 179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.613 HG22 ' CG ' ' A' ' 21' ' ' LYS . 2.6 p -94.65 136.85 34.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 110.376 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.684 ' H ' HD12 ' A' ' 56' ' ' LEU . 5.3 mp -38.59 -48.13 1.4 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.299 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.505 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 11.1 pt-20 -54.5 -46.62 73.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 110.272 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.486 ' N ' ' O ' ' A' ' 55' ' ' THR . 2.6 mm-40 -75.17 -43.04 54.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 110.297 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.536 ' CE2' HG21 ' A' ' 54' ' ' ILE . 0.1 OUTLIER -47.74 -41.81 23.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.53 1.144 . . . . 0.0 110.983 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 2.9 mt -80.47 -51.56 8.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.413 1.071 . . . . 0.0 109.237 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 12.2 mt-10 -50.89 -38.3 48.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.429 1.081 . . . . 0.0 110.331 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 5.7 t80 -80.03 -38.97 30.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 111.042 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 1.3 m -65.56 -53.51 41.05 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.024 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 3.5 tp . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.433 1.083 . . . . 0.0 109.278 -179.992 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.508 ' HE2' HD22 ' A' ' 7' ' ' LEU . 1.3 tptm . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . 0.748 ' O ' HD13 ' A' ' 5' ' ' ILE . 0.2 OUTLIER -69.03 -30.09 45.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.569 1.168 . . . . 0.0 109.33 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -69.94 -64.06 3.07 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.476 1.11 . . . . 0.0 111.04 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.508 HD22 ' HE2' ' A' ' 4' ' ' LYS . 1.1 mp -53.34 -40.64 65.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.412 0.713 . . . . 0.0 109.289 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.73 ' HG3' HD21 ' A' ' 56' ' ' LEU . 0.1 OUTLIER -61.28 -44.44 97.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.11 . . . . 0.0 109.265 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.743 HG23 ' O ' ' A' ' 5' ' ' ILE . 3.4 t -55.18 -54.55 23.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.254 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.483 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.0 OUTLIER -61.12 -52.37 65.16 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 109.337 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . 0.867 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -54.25 -59.87 4.09 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.441 1.088 . . . . 0.0 111.013 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.434 ' C ' ' CD ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -53.58 -31.46 46.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.14 . . . . 0.0 109.327 -179.966 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.551 HD23 ' C ' ' A' ' 13' ' ' LEU . 6.3 tt -80.28 -28.16 38.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 109.318 179.944 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . 0.621 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 0.2 OUTLIER -72.84 -53.67 10.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.955 -179.98 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 19.7 t0 -52.16 94.06 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.437 1.086 . . . . 0.0 109.269 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.442 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 12.6 p -112.44 -29.99 2.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . 0.438 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 18.0 t70 -40.05 -49.03 2.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.092 . . . . 0.0 109.338 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 108.54 50.42 0.75 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.554 1.159 . . . . 0.0 111.071 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -121.41 -43.16 2.41 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.452 0.737 . . . . 0.0 109.302 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 112.47 -29.26 8.39 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.498 1.123 . . . . 0.0 110.971 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.529 ' HB3' ' CD1' ' A' ' 53' ' ' TYR . 0.0 OUTLIER -97.12 152.96 18.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 0.777 . . . . 0.0 109.306 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.867 HD22 ' CD1' ' A' ' 11' ' ' TYR . 8.4 tp -95.53 91.65 6.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.434 1.084 . . . . 0.0 109.278 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.68 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.0 OUTLIER -91.27 162.41 14.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.13 . . . . 0.0 110.431 179.95 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.442 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.3 tttt -60.55 -60.48 3.74 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.435 1.085 . . . . 0.0 109.314 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -40.57 -57.21 1.9 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.287 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . 0.442 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 73.6 tt0 -62.13 -32.63 73.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.312 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.744 HG12 ' N ' ' A' ' 28' ' ' THR . 0.9 OUTLIER -69.46 -70.24 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.229 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . 0.744 ' N ' HG12 ' A' ' 27' ' ' VAL . 1.4 m -41.66 -36.43 0.96 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 110.442 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 1.4 t -63.9 -57.17 10.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 109.997 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . 0.523 ' CE2' ' HA ' ' A' ' 14' ' ' MET . 1.1 t80 -72.68 -32.52 65.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.151 . . . . 0.0 111.044 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . 0.957 ' CD2' HG21 ' A' ' 39' ' ' VAL . 19.5 m-85 -79.91 -18.94 49.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 0.0 110.978 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.51 ' CG ' ' O ' ' A' ' 28' ' ' THR . 0.1 OUTLIER -55.49 -20.26 12.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 4.9 mtpm? -90.81 -16.98 27.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.533 1.146 . . . . 0.0 109.294 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 31' ' ' PHE . 27.0 m170 -104.5 -129.04 0.25 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.495 1.122 . . . . 0.0 109.596 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . 0.484 ' O ' HG23 ' A' ' 39' ' ' VAL . . . -110.78 45.55 1.3 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.484 1.115 . . . . 0.0 110.966 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' ILE . . . . . 0.787 HD13 ' O ' ' A' ' 36' ' ' ILE . 0.0 OUTLIER -34.97 -34.97 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.531 0.783 . . . . 0.0 109.325 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.482 ' N ' ' O ' ' A' ' 35' ' ' GLY . 10.9 mt-10 -48.83 -70.9 0.08 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 110.245 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.6 pttt -54.12 -39.81 66.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.11 . . . . 0.0 109.293 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.957 HG21 ' CD2' ' A' ' 31' ' ' PHE . 10.9 t -61.19 -38.74 80.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.231 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.546 ' N ' ' O ' ' A' ' 36' ' ' ILE . . . -60.05 -47.89 84.0 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.525 1.14 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 10.0 tt0 -65.8 -47.5 74.9 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.437 1.086 . . . . 0.0 110.295 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 13.6 tt0 -63.14 -47.92 80.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.423 1.077 . . . . 0.0 110.29 -179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . 0.479 ' HA ' ' HB3' ' A' ' 46' ' ' ALA . 40.8 t -65.2 -34.08 68.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.504 ' O ' ' HB2' ' A' ' 48' ' ' ALA . 0.8 OUTLIER -60.26 -46.35 90.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 110.969 -179.961 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 2.6 mttt -80.14 -20.13 45.66 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.479 ' HB3' ' HA ' ' A' ' 43' ' ' VAL . . . -77.89 -52.4 8.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.574 1.171 . . . . 0.0 109.264 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 39.4 t0 -104.8 61.27 0.7 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.504 ' HB2' ' O ' ' A' ' 44' ' ' MET . . . -103.38 -41.11 6.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.34 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -52.87 -21.02 3.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.316 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -155.29 -119.48 0.67 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.527 1.142 . . . . 0.0 110.96 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 29.7 p30 173.38 60.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 0.782 . . . . 0.0 109.298 179.928 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -113.47 -148.92 10.22 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' TYR . . . . . 0.68 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.2 OUTLIER -124.34 167.39 14.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 0.759 . . . . 0.0 110.976 -179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.611 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -98.45 103.42 14.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 0.0 109.308 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.521 HG22 ' CG ' ' A' ' 21' ' ' LYS . 2.6 p -94.37 136.21 34.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 0.0 110.457 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.73 HD21 ' HG3' ' A' ' 8' ' ' LYS . 0.3 OUTLIER -40.23 -45.67 2.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.562 1.163 . . . . 0.0 109.275 -179.967 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.503 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 14.9 pt-20 -56.27 -45.17 80.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.296 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.473 ' N ' ' O ' ' A' ' 55' ' ' THR . 1.0 OUTLIER -78.48 -41.18 33.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.133 . . . . 0.0 110.376 179.949 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.435 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.3 OUTLIER -57.22 -35.87 70.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 110.954 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -80.64 -51.65 8.48 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.1 . . . . 0.0 109.283 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -48.36 -38.53 19.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.133 . . . . 0.0 110.305 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -77.8 -28.35 50.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.119 . . . . 0.0 110.962 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -72.29 -23.78 61.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.545 1.153 . . . . 0.0 109.995 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 8.5 tp . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.445 1.091 . . . . 0.0 109.233 -179.954 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 6' ' ' GLY . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . 0.97 ' O ' HG23 ' A' ' 9' ' ' VAL . 0.0 OUTLIER -39.19 -31.11 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.163 . . . . 0.0 109.289 -179.951 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . 0.434 ' N ' ' O ' ' A' ' 4' ' ' LYS . . . -71.18 -67.98 1.74 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.482 1.114 . . . . 0.0 110.998 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mp -47.43 -34.77 7.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 0.795 . . . . 0.0 109.343 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.571 ' HE3' HD12 ' A' ' 60' ' ' LEU . 0.6 OUTLIER -69.41 -44.19 71.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.274 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.97 HG23 ' O ' ' A' ' 5' ' ' ILE . 17.8 t -52.89 -52.28 29.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 0.0 109.259 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.428 ' O ' ' N ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -59.16 -68.39 0.28 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 -179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . 0.837 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -44.15 -48.73 9.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 111.014 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.05 -36.24 70.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 109.332 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.428 ' N ' ' O ' ' A' ' 10' ' ' LEU . 0.3 OUTLIER -80.05 -24.13 40.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.315 179.953 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . 0.546 ' HG2' ' CE2' ' A' ' 30' ' ' PHE . 20.0 mtt -76.5 -40.1 51.16 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.587 1.18 . . . . 0.0 110.979 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.411 ' C ' ' O ' ' A' ' 14' ' ' MET . 3.2 t70 -39.46 97.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 109.301 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.499 HG12 ' O ' ' A' ' 14' ' ' MET . 3.3 p -127.58 93.53 2.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.239 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 18.6 m-20 -174.78 -61.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.291 179.919 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 133.47 67.79 0.08 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.496 1.123 . . . . 0.0 111.023 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -163.15 -49.48 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 0.758 . . . . 0.0 109.277 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 105.24 -2.49 40.37 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.494 1.121 . . . . 0.0 110.954 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.713 ' CB ' HG22 ' A' ' 55' ' ' THR . 2.5 pttt -97.17 148.14 23.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 0.764 . . . . 0.0 109.357 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.837 HD22 ' CD1' ' A' ' 11' ' ' TYR . 7.6 tp -95.5 92.62 6.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 109.329 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.642 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.8 OUTLIER -93.12 162.95 13.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 0.0 110.39 -179.967 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -56.08 -66.34 0.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.261 -179.971 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -40.34 -52.18 2.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 110.27 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . 0.452 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 36.3 tt0 -63.46 -35.78 81.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 110.356 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.576 HG12 ' N ' ' A' ' 28' ' ' THR . 2.2 t -69.79 -71.18 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 109.289 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . 0.754 HG23 HG12 ' A' ' 36' ' ' ILE . 6.2 m -46.35 -30.49 2.12 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.479 1.112 . . . . 0.0 110.352 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 5.6 m -66.74 -54.4 23.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.02 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . 0.546 ' CE2' ' HG2' ' A' ' 14' ' ' MET . 13.1 t80 -77.41 -31.15 53.9 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.513 1.133 . . . . 0.0 110.987 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . 0.7 ' CE2' HG11 ' A' ' 39' ' ' VAL . 5.4 m-85 -80.41 -18.66 48.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.091 . . . . 0.0 110.912 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.44 ' CB ' ' O ' ' A' ' 28' ' ' THR . 1.1 mtpt -49.43 -23.87 1.73 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.423 1.077 . . . . 0.0 109.277 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 34.1 mtpt -82.22 -35.35 28.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.316 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.467 ' N ' ' O ' ' A' ' 31' ' ' PHE . 95.1 m-70 -87.58 -128.38 0.05 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.505 1.128 . . . . 0.0 109.603 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . 0.531 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -120.41 48.16 0.97 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.538 1.149 . . . . 0.0 110.969 -179.935 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' ILE . . . . . 0.754 HG12 HG23 ' A' ' 28' ' ' THR . 0.3 OUTLIER -29.74 -47.22 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.503 0.766 . . . . 0.0 109.298 179.942 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.873 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 2.6 mt-10 -34.67 -66.36 0.18 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.455 1.097 . . . . 0.0 110.362 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 26.9 tttt -48.76 -68.63 0.16 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.7 HG11 ' CE2' ' A' ' 31' ' ' PHE . 42.6 t -44.83 -30.86 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.565 1.165 . . . . 0.0 109.293 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.873 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -60.34 -51.96 67.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.563 1.164 . . . . 0.0 109.341 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 16.2 tt0 -60.83 -47.69 85.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.436 1.085 . . . . 0.0 110.316 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 7.5 tp60 -62.63 -45.1 94.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.147 . . . . 0.0 110.363 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 11.2 t -65.67 -34.13 68.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.56 1.163 . . . . 0.0 109.313 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.701 ' O ' ' HB2' ' A' ' 48' ' ' ALA . 0.1 OUTLIER -62.94 -43.72 98.02 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.449 1.093 . . . . 0.0 111.041 -179.974 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 3.3 mttm -78.08 -23.02 48.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 179.935 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -79.95 -49.73 11.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.432 1.083 . . . . 0.0 109.273 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . 0.443 ' OD2' ' N ' ' A' ' 52' ' ' GLY . 59.0 t0 -107.23 58.9 0.62 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.701 ' HB2' ' O ' ' A' ' 44' ' ' MET . . . -100.36 -41.41 7.05 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -54.0 -20.03 5.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.277 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -153.24 -124.23 0.99 Allowed Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.425 1.078 . . . . 0.0 110.978 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 7.0 t70 177.83 57.1 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.591 0.818 . . . . 0.0 109.263 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . 0.443 ' N ' ' OD2' ' A' ' 47' ' ' ASP . . . -105.73 -147.92 16.05 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.47 1.106 . . . . 0.0 110.983 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' TYR . . . . . 0.642 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.2 OUTLIER -125.41 167.7 14.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 0.767 . . . . 0.0 110.995 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.633 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -98.16 101.85 12.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 0.0 109.28 -179.943 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.713 HG22 ' CB ' ' A' ' 21' ' ' LYS . 26.1 p -96.47 135.96 37.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 0.0 110.382 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.431 ' C ' ' O ' ' A' ' 55' ' ' THR . 1.1 tt -37.92 -43.37 0.69 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.424 ' HG2' ' OG1' ' A' ' 55' ' ' THR . 14.4 pt-20 -57.66 -49.43 76.52 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.562 1.163 . . . . 0.0 110.284 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.489 ' N ' ' O ' ' A' ' 55' ' ' THR . 2.9 tt0 -76.51 -45.56 30.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 110.3 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.493 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.5 OUTLIER -48.48 -42.02 31.54 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.539 1.149 . . . . 0.0 110.999 -179.941 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.571 HD12 ' HE3' ' A' ' 8' ' ' LYS . 3.8 tt -79.54 -62.87 1.56 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 109.256 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -46.07 -28.64 1.24 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.292 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 62' ' ' PHE . . . . . 0.482 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 42.3 t80 -79.98 -34.09 38.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.126 . . . . 0.0 111.022 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . 0.453 ' N ' ' O ' ' A' ' 60' ' ' LEU . 36.3 t -71.75 -49.95 34.4 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.476 1.11 . . . . 0.0 109.974 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 109.364 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.1 tptt . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . 0.947 ' O ' HG23 ' A' ' 9' ' ' VAL . 0.1 OUTLIER -40.56 -35.02 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 109.341 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -70.38 -62.67 3.57 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.543 1.152 . . . . 0.0 111.038 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mp -52.96 -33.6 51.89 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.448 0.734 . . . . 0.0 109.336 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.14 -41.08 74.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.947 HG23 ' O ' ' A' ' 5' ' ' ILE . 21.7 t -56.17 -52.18 54.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 109.325 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.473 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.2 OUTLIER -62.43 -50.33 71.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.286 -179.977 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . 0.865 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -56.45 -53.33 58.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 110.987 -179.966 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.32 -33.99 66.12 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.122 . . . . 0.0 109.255 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.414 HD23 ' O ' ' A' ' 13' ' ' LEU . 1.7 tt -80.02 -28.42 39.39 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . 0.536 ' O ' ' CE2' ' A' ' 30' ' ' PHE . 20.0 mtt -70.11 -49.29 52.23 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.486 1.116 . . . . 0.0 110.954 -179.937 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.403 ' HA ' ' OE2' ' A' ' 26' ' ' GLU . 7.5 t0 -48.12 93.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.413 1.071 . . . . 0.0 109.305 -179.927 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.472 ' N ' ' O ' ' A' ' 14' ' ' MET . 11.2 p -115.95 -35.37 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 109.32 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . 0.406 ' C ' ' O ' ' A' ' 16' ' ' VAL . 5.6 t0 -39.95 -48.07 2.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.122 . . . . 0.0 109.345 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 112.63 89.59 1.83 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.535 1.147 . . . . 0.0 111.011 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 7.3 m-20 -168.01 -48.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 0.785 . . . . 0.0 109.329 -179.929 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 111.5 -22.01 20.59 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.487 1.117 . . . . 0.0 111.093 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.587 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.2 OUTLIER -97.23 152.68 18.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 0.783 . . . . 0.0 109.315 179.961 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.865 HD22 ' CD1' ' A' ' 11' ' ' TYR . 7.4 tp -95.36 92.65 6.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.71 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.9 OUTLIER -91.81 162.79 14.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.14 . . . . 0.0 110.395 179.971 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.1 OUTLIER -59.24 -63.19 1.39 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.288 -179.968 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -40.38 -56.16 2.07 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . 0.418 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 62.0 tt0 -60.97 -34.07 74.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.281 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.724 HG12 ' N ' ' A' ' 28' ' ' THR . 0.9 OUTLIER -71.33 -71.22 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.524 1.14 . . . . 0.0 109.315 -179.991 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . 0.724 ' N ' HG12 ' A' ' 27' ' ' VAL . 4.4 m -38.11 -39.13 0.38 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 110.356 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -64.45 -65.31 0.69 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 109.955 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . 0.536 ' CE2' ' O ' ' A' ' 14' ' ' MET . 0.7 OUTLIER -60.74 -33.22 72.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.452 1.095 . . . . 0.0 110.978 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . 0.754 ' CD2' HG21 ' A' ' 39' ' ' VAL . 24.1 m-85 -81.23 -19.51 43.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 111.0 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.477 ' N ' ' O ' ' A' ' 28' ' ' THR . 0.0 OUTLIER -40.02 -31.42 0.12 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.556 1.16 . . . . 0.0 109.307 -179.946 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . 0.48 ' HE2' ' CD2' ' A' ' 34' ' ' HIS . 2.0 ptmt -88.77 -45.23 9.94 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.411 1.069 . . . . 0.0 109.294 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.48 ' CD2' ' HE2' ' A' ' 33' ' ' LYS . 30.5 m170 -61.42 -122.46 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.606 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . 0.6 ' O ' HG23 ' A' ' 39' ' ' VAL . . . -117.94 45.47 1.26 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.522 1.139 . . . . 0.0 111.004 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' ILE . . . . . 0.786 ' C ' HD13 ' A' ' 36' ' ' ILE . 0.0 OUTLIER -35.53 -33.95 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.462 0.742 . . . . 0.0 109.273 -179.942 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.486 ' N ' ' O ' ' A' ' 35' ' ' GLY . 9.3 mt-10 -65.67 -71.16 0.2 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 0.0 110.27 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.72 -34.21 64.92 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.328 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.754 HG21 ' CD2' ' A' ' 31' ' ' PHE . 28.5 t -72.18 -37.74 60.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.087 . . . . 0.0 109.315 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.678 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -57.44 -42.59 82.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.265 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -70.22 -48.8 55.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 110.36 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 23.8 mm-40 -62.57 -37.74 87.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.297 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . 0.441 HG23 ' O ' ' A' ' 39' ' ' VAL . 16.0 t -67.79 -47.39 79.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 2.1 ttm -56.54 -38.47 71.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 110.994 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.2 mtmm -80.16 -23.74 40.88 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.324 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -78.07 -48.84 15.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.307 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 5.2 t0 -86.35 48.04 1.56 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.516 1.135 . . . . 0.0 109.261 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -98.76 81.44 2.66 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.533 1.146 . . . . 0.0 109.302 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 2.2 t30 -171.26 -41.11 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 109.281 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . 0.441 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . -158.0 -87.46 0.06 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.453 1.096 . . . . 0.0 110.993 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . 0.441 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 0.1 OUTLIER 161.08 75.96 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.505 0.767 . . . . 0.0 109.261 -179.939 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -124.53 -146.13 6.81 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.443 1.089 . . . . 0.0 111.013 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' TYR . . . . . 0.71 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.1 OUTLIER -132.97 168.12 19.03 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.506 0.768 . . . . 0.0 110.991 -179.996 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.615 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -97.96 103.31 14.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.472 1.108 . . . . 0.0 109.378 179.955 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.587 HG22 ' HB3' ' A' ' 21' ' ' LYS . 2.3 p -94.64 134.24 37.43 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.525 1.141 . . . . 0.0 110.404 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.507 ' O ' HD12 ' A' ' 60' ' ' LEU . 0.3 OUTLIER -38.74 -46.98 1.32 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.105 . . . . 0.0 109.361 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.482 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 13.5 pt-20 -54.95 -46.58 75.03 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.47 1.106 . . . . 0.0 110.318 179.928 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.493 ' N ' ' O ' ' A' ' 55' ' ' THR . 23.7 tt0 -75.82 -40.09 55.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.415 1.072 . . . . 0.0 110.281 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.421 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.2 OUTLIER -52.05 -43.66 63.9 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.598 1.186 . . . . 0.0 110.993 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.507 HD12 ' O ' ' A' ' 56' ' ' LEU . 1.6 mt -80.22 -58.18 3.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.583 1.177 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 3.4 tp10 -46.83 -37.22 8.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 110.286 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 62' ' ' PHE . . . . . 0.454 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 64.6 t80 -66.97 -31.6 72.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 0.0 110.958 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . 0.434 ' N ' ' O ' ' A' ' 60' ' ' LEU . 9.8 m -80.33 -35.49 35.51 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.474 1.108 . . . . 0.0 110.031 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 1.2 tt . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.322 179.983 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.492 ' O ' ' CB ' ' A' ' 8' ' ' LYS . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.236 -0.653 . . . . 0.0 109.236 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . 0.762 ' O ' HG23 ' A' ' 9' ' ' VAL . 0.1 OUTLIER -62.93 -28.94 45.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 109.279 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -69.7 -70.48 1.16 Allowed Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.494 1.122 . . . . 0.0 111.02 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.474 ' HB2' ' CD ' ' A' ' 4' ' ' LYS . 1.0 OUTLIER -54.02 -39.43 66.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 0.76 . . . . 0.0 109.312 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.492 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.0 OUTLIER -60.08 -48.38 81.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 0.0 109.257 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.762 HG23 ' O ' ' A' ' 5' ' ' ILE . 2.8 t -52.56 -54.62 14.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.155 . . . . 0.0 109.291 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.43 ' O ' ' N ' ' A' ' 13' ' ' LEU . 1.7 mp -56.53 -64.97 0.69 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 109.341 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . 0.973 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -43.84 -50.6 7.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.996 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.508 ' C ' ' CD ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -59.31 -34.09 71.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 109.273 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.43 ' N ' ' O ' ' A' ' 10' ' ' LEU . 0.1 OUTLIER -71.89 -69.73 0.37 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.511 1.132 . . . . 0.0 109.31 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . 0.825 ' O ' HG23 ' A' ' 16' ' ' VAL . 21.4 ptp -48.98 -43.64 40.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 111.037 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.437 ' OD1' ' N ' ' A' ' 19' ' ' ASP . 32.2 t0 -41.6 96.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.356 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.825 HG23 ' O ' ' A' ' 14' ' ' MET . 36.9 t -110.77 -68.99 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.515 1.135 . . . . 0.0 109.361 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . 0.43 ' O ' ' CG ' ' A' ' 19' ' ' ASP . 0.0 OUTLIER -47.43 -61.22 2.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 179.975 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.411 ' N ' ' OD1' ' A' ' 17' ' ' ASP . . . -57.27 -34.55 67.77 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.476 1.11 . . . . 0.0 111.031 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' ASP . . . . . 0.437 ' N ' ' OD1' ' A' ' 15' ' ' ASP . 0.0 OUTLIER 48.51 24.21 0.72 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 0.766 . . . . 0.0 109.261 179.962 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -176.16 -66.49 0.06 OUTLIER Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.544 1.153 . . . . 0.0 110.958 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.756 ' CB ' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -96.96 151.42 19.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 0.775 . . . . 0.0 109.299 179.974 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.973 HD22 ' CD1' ' A' ' 11' ' ' TYR . 6.5 tp -95.46 92.62 6.76 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 0.0 109.335 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.671 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.3 p -91.9 162.23 14.5 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.139 . . . . 0.0 110.388 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.419 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -55.33 -66.84 0.34 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.267 179.955 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 10.0 tt0 -39.95 -49.27 2.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.251 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . 0.48 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 5.6 tt0 -62.05 -42.13 98.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.096 . . . . 0.0 110.324 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.707 HG13 ' CD2' ' A' ' 31' ' ' PHE . 1.0 OUTLIER -65.71 -70.83 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.261 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . 0.776 HG23 ' CG1' ' A' ' 36' ' ' ILE . 43.9 m -44.12 -32.17 1.14 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.487 1.117 . . . . 0.0 110.417 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 13.9 t -65.81 -56.19 13.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 0.0 109.981 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . 0.539 ' CD1' ' HB2' ' A' ' 14' ' ' MET . 6.4 t80 -75.84 -33.86 60.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 110.961 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . 0.887 ' CD1' HG21 ' A' ' 39' ' ' VAL . 28.3 m-85 -80.04 -19.71 47.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.945 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 28' ' ' THR . 1.4 mttp -40.79 -29.55 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.586 1.179 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . 0.446 ' N ' ' C ' ' A' ' 31' ' ' PHE . 0.5 OUTLIER -92.64 -41.5 10.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 109.347 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.464 ' N ' ' O ' ' A' ' 31' ' ' PHE . 8.2 m170 -66.15 -126.78 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.534 1.146 . . . . 0.0 109.66 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . 0.476 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -108.42 43.16 1.76 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.434 1.084 . . . . 0.0 111.042 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' ILE . . . . . 0.776 ' CG1' HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -35.67 -33.96 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.512 0.771 . . . . 0.0 109.344 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.476 ' N ' ' O ' ' A' ' 35' ' ' GLY . 4.7 mt-10 -65.46 -70.78 0.22 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.59 1.181 . . . . 0.0 110.289 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 12.7 tptt -56.86 -34.21 67.59 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.537 1.148 . . . . 0.0 109.324 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.887 HG21 ' CD1' ' A' ' 31' ' ' PHE . 66.2 t -69.86 -44.24 79.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.592 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -54.08 -39.22 66.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 12.4 tt0 -71.02 -47.58 57.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 110.308 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 4.4 mm100 -63.42 -48.92 75.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 0.0 110.289 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . 0.77 HG13 ' O ' ' A' ' 39' ' ' VAL . 8.5 m -62.55 -35.49 70.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.378 1.049 . . . . 0.0 109.303 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 6.4 mtt -61.68 -43.67 98.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 0.0 111.006 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 13.0 mttm -78.71 -20.2 50.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.251 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -77.98 -51.83 9.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.086 . . . . 0.0 109.343 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 5.0 t0 -84.41 51.63 2.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.266 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -89.14 47.31 1.48 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.39 1.057 . . . . 0.0 109.302 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 7.0 t-20 -119.03 -40.43 2.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.362 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . 0.402 ' C ' ' OD1' ' A' ' 51' ' ' ASP . . . 172.76 -58.39 0.15 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.498 1.124 . . . . 0.0 110.996 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . 0.402 ' OD1' ' C ' ' A' ' 50' ' ' GLY . 3.5 p-10 165.85 67.34 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 0.754 . . . . 0.0 109.295 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -111.77 -144.1 9.42 Favored Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.476 1.11 . . . . 0.0 110.976 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' TYR . . . . . 0.671 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.3 OUTLIER -145.31 166.81 24.47 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.465 0.744 . . . . 0.0 110.97 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.635 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.8 OUTLIER -98.87 101.94 12.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.562 1.164 . . . . 0.0 109.273 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.756 HG22 ' CB ' ' A' ' 21' ' ' LYS . 22.2 p -96.11 144.09 26.66 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.494 1.121 . . . . 0.0 110.426 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -41.0 -40.9 1.53 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 -179.902 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.443 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 13.4 pt-20 -63.87 -45.1 90.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.114 . . . . 0.0 110.249 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.477 ' N ' ' O ' ' A' ' 55' ' ' THR . 11.8 tt0 -75.29 -32.02 60.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.152 . . . . 0.0 110.274 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.464 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.2 OUTLIER -64.78 -38.3 90.53 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.533 1.146 . . . . 0.0 110.979 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 4.8 mt -80.42 -38.57 29.92 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -59.61 -36.11 75.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 110.323 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -80.32 -41.33 25.03 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 111.034 179.937 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 78.6 p -62.91 -25.22 68.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 110.014 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.456 1.098 . . . . 0.0 109.337 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.9 ttpt . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . 1.021 ' O ' HG23 ' A' ' 9' ' ' VAL . 0.2 OUTLIER -64.1 -36.18 76.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 109.287 -179.967 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -61.15 -61.42 6.95 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.438 1.086 . . . . 0.0 111.011 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.408 ' O ' ' HB3' ' A' ' 11' ' ' TYR . 1.1 mp -55.42 -36.44 66.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 0.76 . . . . 0.0 109.249 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 14.3 ttmt -65.54 -38.43 89.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 1.021 HG23 ' O ' ' A' ' 5' ' ' ILE . 74.5 t -60.07 -58.93 5.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.581 1.176 . . . . 0.0 109.216 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -51.84 -57.39 9.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . 1.055 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -55.11 -49.28 72.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 110.998 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.93 -34.42 67.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.465 1.103 . . . . 0.0 109.353 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -80.81 -25.59 37.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.541 1.151 . . . . 0.0 109.342 179.928 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . 0.546 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 0.3 OUTLIER -72.03 -45.83 59.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.46 1.1 . . . . 0.0 110.972 179.956 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.414 ' HA ' ' OE2' ' A' ' 26' ' ' GLU . 6.3 t70 -48.21 94.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.437 1.085 . . . . 0.0 109.25 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.463 ' N ' ' O ' ' A' ' 14' ' ' MET . 3.7 t -111.95 -26.67 3.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.434 1.084 . . . . 0.0 109.257 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . 0.435 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 14.1 t0 -41.09 -81.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.279 -179.915 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 149.58 68.55 0.01 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.518 1.136 . . . . 0.0 110.985 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' ASP . . . . . 0.414 ' CB ' ' HE2' ' A' ' 21' ' ' LYS . 0.1 OUTLIER -161.78 -44.24 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 0.764 . . . . 0.0 109.339 179.962 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 110.64 -7.56 29.95 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.496 1.123 . . . . 0.0 110.973 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.722 ' CB ' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.51 148.8 22.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 0.77 . . . . 0.0 109.346 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 1.055 HD22 ' CD1' ' A' ' 11' ' ' TYR . 6.0 tp -95.85 91.37 6.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.63 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.7 OUTLIER -93.03 162.08 14.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 110.389 -179.962 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.456 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.0 OUTLIER -56.89 -66.22 0.48 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.234 -179.95 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 11.3 tt0 -39.95 -51.45 2.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . 0.435 ' OE2' ' N ' ' A' ' 17' ' ' ASP . 68.4 tt0 -64.52 -37.31 87.11 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.512 1.132 . . . . 0.0 110.271 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.724 HG12 ' N ' ' A' ' 28' ' ' THR . 0.9 OUTLIER -70.32 -70.7 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.099 . . . . 0.0 109.319 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . 0.724 ' N ' HG12 ' A' ' 27' ' ' VAL . 1.2 m -41.86 -38.55 1.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.594 1.184 . . . . 0.0 110.381 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 21.4 t -61.87 -57.39 11.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.037 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . 0.493 ' CD1' ' HG3' ' A' ' 14' ' ' MET . 2.9 t80 -71.34 -33.52 69.68 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 110.941 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . 0.918 ' CE2' HG21 ' A' ' 39' ' ' VAL . 17.4 m-85 -77.73 -18.64 56.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 110.953 -179.949 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.457 ' N ' ' O ' ' A' ' 28' ' ' THR . 3.6 ttmt -48.94 -33.32 10.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 17.9 mttt -70.42 -33.89 71.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.448 1.092 . . . . 0.0 109.319 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.463 ' N ' ' O ' ' A' ' 31' ' ' PHE . 15.6 m170 -89.36 -137.32 0.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.448 1.093 . . . . 0.0 109.583 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . 0.541 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -112.66 48.6 0.92 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.481 1.113 . . . . 0.0 110.97 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' ILE . . . . . 0.541 ' C ' ' O ' ' A' ' 35' ' ' GLY . 2.0 tp -29.18 -45.4 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.565 0.803 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.799 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 42.3 mt-10 -30.88 -70.38 0.06 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.501 1.125 . . . . 0.0 110.292 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.439 ' O ' ' N ' ' A' ' 41' ' ' GLU . 0.0 OUTLIER -52.06 -67.14 0.28 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.517 1.135 . . . . 0.0 109.284 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.918 HG21 ' CE2' ' A' ' 31' ' ' PHE . 25.1 t -41.12 -33.9 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.555 0 O-C-N 124.522 1.139 . . . . 0.0 109.342 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.799 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -61.24 -52.11 66.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.452 1.095 . . . . 0.0 109.318 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . 0.439 ' N ' ' O ' ' A' ' 38' ' ' LYS . 6.3 tt0 -58.11 -45.93 86.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 0.0 110.303 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . 0.422 ' O ' ' HB2' ' A' ' 46' ' ' ALA . 2.2 mt-30 -69.15 -36.75 77.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 110.314 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . 0.524 HG23 ' O ' ' A' ' 39' ' ' VAL . 7.2 t -70.74 -39.12 75.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 109.29 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 5.9 ttp -63.48 -42.51 98.58 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.53 1.144 . . . . 0.0 111.045 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 13.4 mmtt -79.88 -22.46 42.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.273 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.422 ' HB2' ' O ' ' A' ' 42' ' ' GLN . . . -80.28 -50.15 10.6 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.489 1.118 . . . . 0.0 109.274 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 9.7 t0 -86.59 50.57 2.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.275 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -92.58 38.04 1.01 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -107.0 -23.73 12.23 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . 0.488 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . 159.39 -57.58 0.33 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.532 1.145 . . . . 0.0 111.02 179.93 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . 0.488 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 6.3 m-20 157.23 69.81 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.548 0.793 . . . . 0.0 109.386 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -114.72 -145.01 8.67 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.447 1.092 . . . . 0.0 110.999 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' TYR . . . . . 0.63 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.4 OUTLIER -141.97 167.4 22.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.434 0.726 . . . . 0.0 111.019 -179.976 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.628 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.8 OUTLIER -98.17 102.07 12.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 109.32 179.98 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.722 HG22 ' CB ' ' A' ' 21' ' ' LYS . 65.6 p -95.66 143.22 27.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.567 1.167 . . . . 0.0 110.406 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.435 ' C ' ' O ' ' A' ' 55' ' ' THR . 1.9 pp -37.56 -40.33 0.38 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 109.348 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.429 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 12.2 pt-20 -67.28 -51.35 53.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 110.273 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.457 ' N ' ' O ' ' A' ' 55' ' ' THR . 0.6 OUTLIER -66.8 -37.93 85.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.464 1.103 . . . . 0.0 110.269 -179.973 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.491 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.4 OUTLIER -60.5 -44.45 95.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.492 1.12 . . . . 0.0 110.959 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.421 ' O ' ' N ' ' A' ' 63' ' ' SER . 0.3 OUTLIER -68.56 -67.18 0.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.945 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -40.75 -37.33 0.74 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 110.258 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -53.85 -42.69 68.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.96 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . 0.421 ' N ' ' O ' ' A' ' 60' ' ' LEU . 70.9 p -78.68 -28.76 45.32 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 0.0 110.009 -179.925 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 4.9 tt . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 109.313 -179.999 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.425 ' O ' ' C ' ' A' ' 5' ' ' ILE . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.247 0 N-CA-C 109.265 -0.642 . . . . 0.0 109.265 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . 0.502 ' O ' HG23 ' A' ' 9' ' ' VAL . 18.5 mt -38.89 -61.16 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . 0.44 ' O ' ' N ' ' A' ' 9' ' ' VAL . . . -38.18 -69.49 0.35 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.58 1.175 . . . . 0.0 110.939 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.2 mp -44.0 -39.8 4.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 0.775 . . . . 0.0 109.271 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.75 -42.03 78.11 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 -179.938 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.502 HG23 ' O ' ' A' ' 5' ' ' ILE . 98.2 t -52.43 -62.17 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 O-C-N 124.466 1.104 . . . . 0.0 109.339 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.435 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.6 OUTLIER -52.97 -58.96 5.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.277 179.974 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . 0.907 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -48.99 -57.52 6.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 110.976 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.67 -31.71 38.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.594 1.184 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 6.9 tt -80.31 -29.22 38.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.452 1.095 . . . . 0.0 109.262 -179.935 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . 0.581 ' O ' HG12 ' A' ' 16' ' ' VAL . 6.7 mtt -70.22 -48.22 58.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 110.988 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.427 ' C ' ' O ' ' A' ' 14' ' ' MET . 3.3 t0 -38.23 99.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 109.302 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.581 HG12 ' O ' ' A' ' 14' ' ' MET . 2.5 p -129.06 87.16 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -168.11 -68.57 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.463 1.102 . . . . 0.0 109.411 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 142.35 46.88 0.05 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.472 1.107 . . . . 0.0 111.061 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' ASP . . . . . 0.413 ' CB ' ' HD3' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -137.33 -47.04 0.57 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 0.771 . . . . 0.0 109.296 -179.951 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 102.99 0.24 48.26 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.479 1.112 . . . . 0.0 111.057 -179.902 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.687 ' CB ' HG22 ' A' ' 55' ' ' THR . 4.0 pttt -98.47 152.32 19.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 0.792 . . . . 0.0 109.344 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.907 HD22 ' CD1' ' A' ' 11' ' ' TYR . 6.5 tp -96.4 90.65 5.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.752 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.8 p -93.03 159.69 15.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 110.327 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -59.54 -44.86 93.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.561 1.163 . . . . 0.0 109.339 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -52.58 -61.54 2.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.259 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 22.2 mt-10 -59.9 -30.42 69.01 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.513 1.133 . . . . 0.0 110.274 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.744 HG12 ' N ' ' A' ' 28' ' ' THR . 0.9 OUTLIER -69.28 -71.71 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.525 1.141 . . . . 0.0 109.288 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . 0.813 HG23 HG13 ' A' ' 36' ' ' ILE . 54.4 m -43.63 -32.84 1.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 110.41 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.92 -55.52 14.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 110.025 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . 0.466 ' CD1' ' HG2' ' A' ' 14' ' ' MET . 8.3 t80 -74.54 -34.07 62.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.927 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . 0.718 ' CD1' HG21 ' A' ' 39' ' ' VAL . 28.9 m-85 -79.79 -19.3 48.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.11 . . . . 0.0 110.994 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.579 ' HA ' HG21 ' A' ' 36' ' ' ILE . 0.1 OUTLIER -42.45 -28.09 0.19 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.154 . . . . 0.0 109.304 179.946 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . 0.44 ' N ' ' C ' ' A' ' 31' ' ' PHE . 1.7 tmtp? -91.07 -40.52 11.57 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.464 ' N ' ' O ' ' A' ' 31' ' ' PHE . 49.6 m80 -70.33 -126.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 0.0 109.659 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . 0.47 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -109.79 43.53 1.7 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.538 1.149 . . . . 0.0 111.001 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' ILE . . . . . 0.813 HG13 HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -36.36 -33.77 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.458 0.74 . . . . 0.0 109.324 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.47 ' N ' ' O ' ' A' ' 35' ' ' GLY . 1.5 tt0 -65.43 -70.03 0.26 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 110.239 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.44 -34.48 69.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.337 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.718 HG21 ' CD1' ' A' ' 31' ' ' PHE . 73.0 t -71.45 -35.08 55.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.472 1.108 . . . . 0.0 109.308 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.681 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -61.84 -43.72 98.27 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.562 1.164 . . . . 0.0 109.336 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 38.3 tt0 -67.85 -47.22 69.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 110.342 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . 0.429 ' O ' ' HB2' ' A' ' 46' ' ' ALA . 0.4 OUTLIER -66.36 -36.8 83.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.407 1.067 . . . . 0.0 110.339 179.951 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . 0.571 HG23 ' O ' ' A' ' 39' ' ' VAL . 19.6 t -69.74 -44.38 79.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.56 1.162 . . . . 0.0 109.233 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -59.37 -40.77 87.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.559 1.162 . . . . 0.0 111.039 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 13.5 mttt -80.55 -22.61 40.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.52 1.137 . . . . 0.0 109.326 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.429 ' HB2' ' O ' ' A' ' 42' ' ' GLN . . . -75.55 -51.9 11.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.597 1.186 . . . . 0.0 109.306 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . 0.464 ' OD2' ' N ' ' A' ' 51' ' ' ASP . 20.0 t0 -51.76 -30.23 21.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.265 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 63.46 -79.21 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.423 1.077 . . . . 0.0 109.25 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . 0.442 ' N ' ' O ' ' A' ' 47' ' ' ASP . 1.5 t-20 -58.42 -29.41 66.08 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.566 1.166 . . . . 0.0 109.319 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 74.01 52.25 8.15 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.588 1.18 . . . . 0.0 110.985 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . 0.464 ' N ' ' OD2' ' A' ' 47' ' ' ASP . 4.4 t0 173.57 49.88 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.589 0.817 . . . . 0.0 109.282 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -159.38 145.34 11.28 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.545 1.153 . . . . 0.0 110.965 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' TYR . . . . . 0.752 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.6 OUTLIER -97.85 166.68 11.35 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.525 0.779 . . . . 0.0 110.986 -179.941 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.556 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.8 OUTLIER -101.57 107.77 22.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.518 1.136 . . . . 0.0 109.342 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.687 HG22 ' CB ' ' A' ' 21' ' ' LYS . 47.7 p -98.28 140.55 32.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 110.362 -179.913 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.406 ' C ' ' O ' ' A' ' 55' ' ' THR . 1.0 OUTLIER -39.55 -41.82 1.06 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.275 180.0 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.41 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 14.3 pt-20 -59.92 -49.65 76.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 110.346 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.443 ' N ' ' O ' ' A' ' 55' ' ' THR . 1.1 mm-40 -74.99 -45.24 43.36 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.394 1.059 . . . . 0.0 110.327 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.468 ' CD1' ' CG2' ' A' ' 54' ' ' ILE . 0.9 OUTLIER -50.35 -36.81 33.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 111.008 179.878 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.516 HD23 ' C ' ' A' ' 60' ' ' LEU . 7.6 tt -80.37 -63.3 1.44 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.562 1.164 . . . . 0.0 109.384 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -42.88 -36.56 1.54 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 110.281 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -76.63 -36.65 57.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.99 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . 0.452 ' N ' ' O ' ' A' ' 60' ' ' LEU . 2.2 t -57.17 -49.32 76.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.586 1.179 . . . . 0.0 110.031 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.297 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.7 pttt . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . 0.743 HD13 HG23 ' A' ' 9' ' ' VAL . 0.4 OUTLIER -69.64 -27.67 34.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.435 1.085 . . . . 0.0 109.301 179.958 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -61.0 -65.6 3.2 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.509 1.131 . . . . 0.0 111.018 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.661 HD23 ' CZ ' ' A' ' 59' ' ' PHE . 2.0 tp -60.48 -49.18 78.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 0.746 . . . . 0.0 109.355 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.416 ' O ' ' CB ' ' A' ' 12' ' ' LYS . 0.1 OUTLIER -50.29 -35.09 25.79 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.46 1.1 . . . . 0.0 109.303 179.979 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.743 HG23 HD13 ' A' ' 5' ' ' ILE . 1.3 t -68.01 -63.98 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.397 1.061 . . . . 0.0 109.309 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.552 ' N ' HG12 ' A' ' 9' ' ' VAL . 0.4 OUTLIER -49.03 -55.25 12.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.295 -179.953 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . 0.84 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -54.72 -53.8 50.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.171 . . . . 0.0 110.98 -179.978 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.416 ' CB ' ' O ' ' A' ' 8' ' ' LYS . 0.0 OUTLIER -56.09 -34.97 66.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.298 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.446 ' HA ' HD13 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -80.48 -22.41 41.04 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.286 -179.953 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . 0.945 ' O ' HG23 ' A' ' 16' ' ' VAL . 0.0 OUTLIER -78.46 -59.92 2.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 110.979 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.507 ' OD2' ' CA ' ' A' ' 20' ' ' GLY . 34.4 t0 -48.4 95.09 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.463 1.102 . . . . 0.0 109.333 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.945 HG23 ' O ' ' A' ' 14' ' ' MET . 90.1 t -114.74 -23.86 4.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.448 1.092 . . . . 0.0 109.265 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . 0.442 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 10.8 t70 -36.87 -47.82 0.71 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 0.0 109.274 -179.95 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 110.41 43.88 1.03 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.524 1.14 . . . . 0.0 110.972 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 57.3 m-20 -121.54 -51.46 2.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 0.79 . . . . 0.0 109.314 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . 0.507 ' CA ' ' OD2' ' A' ' 15' ' ' ASP . . . 121.85 -27.76 6.11 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.555 1.159 . . . . 0.0 111.012 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.924 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.25 152.69 18.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 0.743 . . . . 0.0 109.365 179.984 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.84 HD22 ' CD1' ' A' ' 11' ' ' TYR . 8.5 tp -95.68 91.81 6.28 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.525 1.141 . . . . 0.0 109.329 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.658 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.9 OUTLIER -92.05 162.44 14.36 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.435 1.084 . . . . 0.0 110.461 179.955 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.1 ttpt -61.22 -60.83 3.14 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -40.1 -55.77 2.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 0.0 110.332 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . 0.442 ' OE2' ' N ' ' A' ' 17' ' ' ASP . 86.2 tt0 -63.49 -33.9 76.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.157 . . . . 0.0 110.328 179.949 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.732 HG12 ' N ' ' A' ' 28' ' ' THR . 0.9 OUTLIER -68.59 -70.14 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.252 -179.951 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . 0.777 HG23 HG13 ' A' ' 36' ' ' ILE . 1.4 m -45.33 -31.75 1.74 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.096 . . . . 0.0 110.419 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 29.0 t -65.9 -52.52 49.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.06 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . 0.46 ' CZ ' HG21 ' A' ' 16' ' ' VAL . 0.2 OUTLIER -79.81 -32.37 40.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 111.032 179.947 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . 0.701 ' CD1' HG21 ' A' ' 39' ' ' VAL . 23.0 m-85 -80.33 -19.25 46.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.469 1.106 . . . . 0.0 111.015 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.491 ' CB ' ' O ' ' A' ' 28' ' ' THR . 0.0 OUTLIER -44.4 -27.72 0.47 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 109.348 179.94 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . 0.416 ' N ' ' C ' ' A' ' 31' ' ' PHE . 33.6 tttt -83.58 -42.1 17.14 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 1.155 . . . . 0.0 109.246 -179.92 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.474 ' N ' ' O ' ' A' ' 31' ' ' PHE . 43.5 m80 -73.42 -129.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.619 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . 0.491 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -108.6 44.25 1.53 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.517 1.136 . . . . 0.0 110.956 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' ILE . . . . . 0.777 HG13 HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -33.71 -37.46 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.496 0.762 . . . . 0.0 109.278 -180.0 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.476 ' N ' ' O ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -48.18 -71.69 0.06 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 110.33 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.57 -56.48 20.82 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.545 1.153 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.701 HG21 ' CD1' ' A' ' 31' ' ' PHE . 39.3 t -43.01 -45.72 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.1 . . . . 0.0 109.238 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 36' ' ' ILE . . . -58.62 -47.17 85.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.275 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 5.9 tt0 -66.02 -46.44 77.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 110.303 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -63.89 -44.04 94.19 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 110.272 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 4.5 t -65.38 -39.31 84.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.127 . . . . 0.0 109.372 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -60.09 -42.27 94.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.557 1.161 . . . . 0.0 110.997 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -80.58 -19.98 44.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 109.224 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.41 ' O ' ' C ' ' A' ' 47' ' ' ASP . . . -75.21 -46.89 31.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.108 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . 0.487 ' O ' ' HB3' ' A' ' 48' ' ' ALA . 0.5 OUTLIER -39.62 -68.33 0.18 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.557 1.161 . . . . 0.0 109.289 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.487 ' HB3' ' O ' ' A' ' 47' ' ' ASP . . . 70.43 -59.56 0.52 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.511 1.132 . . . . 0.0 109.326 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . 0.444 ' C ' ' O ' ' A' ' 48' ' ' ALA . 37.1 t-20 -37.46 -54.37 1.12 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.536 1.148 . . . . 0.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 159.69 -42.05 0.46 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.572 1.17 . . . . 0.0 110.969 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 173.32 66.88 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 0.766 . . . . 0.0 109.286 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -116.89 -145.21 8.1 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.577 1.173 . . . . 0.0 111.003 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' TYR . . . . . 0.658 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.2 OUTLIER -139.9 166.79 23.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.554 0.796 . . . . 0.0 110.97 -179.935 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.628 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -98.3 102.15 13.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.461 1.101 . . . . 0.0 109.312 179.947 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.924 HG22 ' HB3' ' A' ' 21' ' ' LYS . 18.8 p -94.87 147.37 23.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.455 1.097 . . . . 0.0 110.408 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -43.12 -38.55 2.45 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 1.152 . . . . 0.0 109.294 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.47 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 13.3 pt-20 -67.27 -43.4 81.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 110.315 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.496 ' O ' ' CB ' ' A' ' 62' ' ' PHE . 8.6 tt0 -75.54 -29.38 59.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 110.316 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.661 ' CZ ' HD23 ' A' ' 7' ' ' LEU . 0.1 OUTLIER -76.97 -28.7 55.22 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.479 1.112 . . . . 0.0 110.996 179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -79.86 -45.16 19.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.324 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -73.11 -29.27 62.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.433 1.083 . . . . 0.0 110.273 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 62' ' ' PHE . . . . . 0.496 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 1.4 t80 -61.38 -41.57 97.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 111.003 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -78.55 -35.0 46.69 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.442 1.088 . . . . 0.0 109.939 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 2.6 tp . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.546 1.154 . . . . 0.0 109.345 179.947 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.448 ' HE2' HD22 ' A' ' 7' ' ' LEU . 5.0 tptt . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . 0.823 ' O ' HG23 ' A' ' 9' ' ' VAL . 0.4 OUTLIER -60.84 -25.85 36.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 109.306 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -67.55 -68.71 1.57 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.404 1.065 . . . . 0.0 110.956 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.448 HD22 ' HE2' ' A' ' 4' ' ' LYS . 1.1 tp -50.32 -36.58 32.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 0.757 . . . . 0.0 109.259 -179.953 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 9.6 ttpt -69.16 -43.43 74.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.295 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.823 HG23 ' O ' ' A' ' 5' ' ' ILE . 2.6 t -52.65 -62.67 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 109.236 -179.905 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.46 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.3 OUTLIER -52.63 -49.71 64.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 109.295 -179.965 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . 1.048 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -55.0 -60.08 3.86 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.561 1.163 . . . . 0.0 111.028 179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.483 ' C ' ' CD ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -53.33 -33.43 53.4 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.134 . . . . 0.0 109.273 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -78.72 -24.92 44.62 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.447 1.092 . . . . 0.0 109.314 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . 0.515 ' HE1' ' HG2' ' A' ' 26' ' ' GLU . 2.0 ttp -77.1 -56.73 4.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 111.022 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 12.5 t0 -42.88 96.62 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.457 1.098 . . . . 0.0 109.293 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.458 ' N ' ' O ' ' A' ' 14' ' ' MET . 9.3 p -114.29 -30.41 2.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . 0.44 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 7.3 t70 -40.75 -30.02 0.11 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.499 1.124 . . . . 0.0 109.337 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.433 ' N ' ' C ' ' A' ' 16' ' ' VAL . . . 86.85 67.02 1.35 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.483 1.114 . . . . 0.0 111.02 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 81.8 m-20 -139.51 -46.71 0.46 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 0.748 . . . . 0.0 109.362 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 115.39 -28.14 8.05 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.472 1.107 . . . . 0.0 111.035 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.9 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.05 153.08 18.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 0.77 . . . . 0.0 109.325 179.954 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 1.048 HD22 ' CD1' ' A' ' 11' ' ' TYR . 6.7 tp -95.35 92.19 6.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.166 . . . . 0.0 109.318 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.639 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.9 OUTLIER -91.82 162.07 14.59 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.565 1.166 . . . . 0.0 110.406 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.655 ' O ' HG22 ' A' ' 28' ' ' THR . 0.1 OUTLIER -62.57 -63.15 1.31 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 179.958 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -39.19 -53.94 1.83 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 110.345 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . 0.515 ' HG2' ' HE1' ' A' ' 14' ' ' MET . 77.0 tt0 -64.19 -35.32 80.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.095 . . . . 0.0 110.285 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.727 HG12 ' N ' ' A' ' 28' ' ' THR . 0.9 OUTLIER -67.4 -69.76 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . 0.727 ' N ' HG12 ' A' ' 27' ' ' VAL . 1.6 t -45.16 -34.73 2.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.407 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 40.7 t -62.53 -51.5 67.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.987 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . 0.469 ' CG ' ' HG2' ' A' ' 14' ' ' MET . 1.7 t80 -80.62 -32.37 36.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 111.041 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . 1.084 ' CE2' HG21 ' A' ' 39' ' ' VAL . 15.5 m-85 -77.29 -22.3 52.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 0.0 110.965 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.521 ' CG ' ' O ' ' A' ' 28' ' ' THR . 2.1 mttp -52.62 -35.06 53.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 19.4 tttm -68.99 -30.48 68.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.314 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 33.7 m-70 -93.8 -136.3 0.19 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.55 1.156 . . . . 0.0 109.559 -179.937 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . 0.525 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -110.44 47.37 1.05 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' ILE . . . . . 0.79 ' C ' HD13 ' A' ' 36' ' ' ILE . 0.0 OUTLIER -30.63 -42.09 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.491 0.759 . . . . 0.0 109.328 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.783 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 15.8 mt-10 -33.4 -70.13 0.08 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.574 1.171 . . . . 0.0 110.271 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.0 tptt -45.43 -55.64 5.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.424 1.077 . . . . 0.0 109.311 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 1.084 HG21 ' CE2' ' A' ' 31' ' ' PHE . 41.2 t -57.33 -29.51 33.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.128 . . . . 0.0 109.312 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.783 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -58.88 -48.78 80.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.31 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -72.26 -48.94 38.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 110.344 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.44 -54.63 44.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 110.317 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . 0.681 HG12 ' O ' ' A' ' 39' ' ' VAL . 2.3 p -61.95 -36.49 74.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.26 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.498 ' CG ' ' O ' ' A' ' 40' ' ' ALA . 3.8 mtt -53.24 -49.52 66.66 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.479 1.112 . . . . 0.0 110.989 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 11.2 mmtm -80.48 -19.74 45.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.6 ' HB3' ' HA ' ' A' ' 43' ' ' VAL . . . -70.4 -56.63 6.2 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.108 . . . . 0.0 109.366 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 12.2 t0 -83.32 56.62 3.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -107.92 78.84 1.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.244 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 32.3 t30 -169.19 -41.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.276 179.938 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . 0.501 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . -154.4 -85.12 0.05 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.549 1.156 . . . . 0.0 111.069 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . 0.501 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 1.8 p30 155.61 67.7 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.477 0.751 . . . . 0.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -116.25 -148.47 9.09 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.464 1.103 . . . . 0.0 110.934 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' TYR . . . . . 0.639 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.2 OUTLIER -129.57 167.84 17.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.48 0.753 . . . . 0.0 111.0 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.677 ' CG2' ' CD2' ' A' ' 59' ' ' PHE . 0.8 OUTLIER -98.17 102.96 14.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.425 1.078 . . . . 0.0 109.344 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.9 HG22 ' HB3' ' A' ' 21' ' ' LYS . 20.0 p -94.74 138.26 32.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 110.418 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.424 ' C ' ' O ' ' A' ' 55' ' ' THR . 0.4 OUTLIER -38.28 -44.2 0.86 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.419 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 11.6 pt-20 -58.61 -47.92 82.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.427 1.079 . . . . 0.0 110.24 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.496 ' O ' ' CB ' ' A' ' 62' ' ' PHE . 1.2 tp10 -75.17 -39.16 60.5 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.468 1.105 . . . . 0.0 110.301 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.677 ' CD2' ' CG2' ' A' ' 54' ' ' ILE . 0.2 OUTLIER -52.08 -41.45 62.4 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.472 1.107 . . . . 0.0 111.065 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 3.1 tt -80.18 -58.67 3.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.28 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 7.6 mm-40 -49.18 -32.78 10.92 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.564 1.165 . . . . 0.0 110.347 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 62' ' ' PHE . . . . . 0.496 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 75.6 t80 -80.02 -35.42 37.3 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 111.068 179.93 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 8.4 t -70.79 -44.91 65.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.005 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 7.6 tt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.098 . . . . 0.0 109.302 -179.989 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 8' ' ' LYS . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.314 -0.625 . . . . 0.0 109.314 . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . 0.787 ' O ' HG23 ' A' ' 9' ' ' VAL . 1.1 tt -77.04 -38.15 27.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.429 1.08 . . . . 0.0 109.31 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -63.17 -56.52 19.92 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.507 1.129 . . . . 0.0 111.06 179.943 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.472 HD12 ' HA ' ' A' ' 7' ' ' LEU . 4.8 tp -63.23 -45.93 89.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 0.739 . . . . 0.0 109.302 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.497 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.5 OUTLIER -58.89 -34.6 71.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.296 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.787 HG23 ' O ' ' A' ' 5' ' ' ILE . 2.6 t -63.61 -59.52 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.275 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.426 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.2 OUTLIER -54.52 -57.13 12.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.965 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . 0.833 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -50.8 -55.09 18.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.14 . . . . 0.0 111.003 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.1 tmtt? -53.78 -33.79 57.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.935 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -80.11 -27.27 39.19 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.526 1.141 . . . . 0.0 109.367 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . 0.528 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 1.7 mmt -70.31 -47.28 61.87 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 110.968 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.402 ' HA ' ' OE2' ' A' ' 26' ' ' GLU . 10.1 t70 -44.81 95.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.348 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.471 ' N ' ' O ' ' A' ' 14' ' ' MET . 9.0 p -115.93 -34.96 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 109.341 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . 0.404 ' C ' ' O ' ' A' ' 16' ' ' VAL . 1.9 t0 -39.79 -60.18 1.04 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.281 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 123.13 79.13 0.45 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.475 1.109 . . . . 0.0 110.894 179.935 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' ASP . . . . . 0.48 ' CB ' ' HE3' ' A' ' 21' ' ' LYS . 0.5 OUTLIER -162.16 -45.85 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 0.78 . . . . 0.0 109.215 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 114.15 -18.3 18.72 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.45 1.094 . . . . 0.0 111.017 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.783 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.59 154.56 17.46 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.507 0.769 . . . . 0.0 109.284 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.833 HD22 ' CD1' ' A' ' 11' ' ' TYR . 7.3 tp -95.76 90.86 5.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.73 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.5 p -93.03 161.54 14.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 110.361 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.1 ttpm? -58.8 -65.77 0.61 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.549 1.155 . . . . 0.0 109.282 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -39.89 -53.98 2.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.129 . . . . 0.0 110.258 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . 0.454 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 65.7 tt0 -62.32 -36.4 82.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.113 . . . . 0.0 110.299 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.685 HG12 ' N ' ' A' ' 28' ' ' THR . 1.2 t -68.09 -70.6 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.14 . . . . 0.0 109.315 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . 0.852 HG23 ' CG1' ' A' ' 36' ' ' ILE . 19.7 m -42.95 -33.54 0.81 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.487 1.117 . . . . 0.0 110.413 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 23.2 t -64.23 -57.92 8.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 109.958 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -73.95 -31.83 63.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.408 1.068 . . . . 0.0 111.003 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . 0.808 ' CE2' HG21 ' A' ' 39' ' ' VAL . 22.5 m-85 -80.14 -18.24 50.33 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 0.0 111.009 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 28' ' ' THR . 0.1 OUTLIER -39.14 -30.87 0.06 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 0.0 109.237 -179.988 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 31' ' ' PHE . 0.0 OUTLIER -92.09 -42.3 10.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.477 ' N ' ' O ' ' A' ' 31' ' ' PHE . 16.7 m-70 -65.81 -124.85 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.574 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . 0.501 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -109.82 43.84 1.63 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.525 1.14 . . . . 0.0 110.979 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' ILE . . . . . 0.852 ' CG1' HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -35.93 -32.81 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.472 0.748 . . . . 0.0 109.317 179.913 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.501 ' N ' ' O ' ' A' ' 35' ' ' GLY . 32.7 mt-10 -75.6 -64.53 1.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 110.345 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -53.53 -41.91 66.87 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.808 HG21 ' CE2' ' A' ' 31' ' ' PHE . 1.4 p -68.96 -41.29 81.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 109.246 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.797 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -51.8 -37.6 52.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.561 1.163 . . . . 0.0 109.28 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 7.6 tt0 -76.75 -43.91 35.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 110.304 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 87.3 mt-30 -63.34 -45.74 89.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.574 1.171 . . . . 0.0 110.301 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . 0.774 HG22 ' O ' ' A' ' 39' ' ' VAL . 26.8 m -63.75 -42.26 95.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.354 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . 0.439 ' HB2' ' O ' ' A' ' 40' ' ' ALA . 0.2 OUTLIER -54.91 -46.34 74.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.099 . . . . 0.0 111.042 179.937 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 38.3 mttt -78.66 -19.78 51.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 109.282 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.465 ' HB3' ' HA ' ' A' ' 43' ' ' VAL . . . -77.55 -52.29 9.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.269 -179.939 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . 0.447 ' OD2' ' N ' ' A' ' 51' ' ' ASP . 4.0 t0 -59.5 -36.35 75.88 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.503 1.127 . . . . 0.0 109.273 -179.952 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.429 ' HB3' ' O ' ' A' ' 47' ' ' ASP . . . 67.59 -75.2 0.06 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.547 1.155 . . . . 0.0 109.262 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . 0.412 ' N ' ' O ' ' A' ' 47' ' ' ASP . 0.8 OUTLIER -64.62 -32.46 74.13 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.463 1.102 . . . . 0.0 109.33 -179.943 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . 0.409 ' O ' ' HB2' ' A' ' 51' ' ' ASP . . . 78.35 61.41 2.48 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.485 1.115 . . . . 0.0 110.995 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . 0.447 ' N ' ' OD2' ' A' ' 47' ' ' ASP . 25.3 t0 172.2 50.28 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 0.792 . . . . 0.0 109.261 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -162.12 144.22 9.51 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.479 1.112 . . . . 0.0 111.018 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' TYR . . . . . 0.73 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.5 OUTLIER -98.42 166.96 11.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.568 0.805 . . . . 0.0 110.931 -179.945 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.555 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.8 OUTLIER -101.63 107.79 22.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 109.335 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.783 HG22 ' HB3' ' A' ' 21' ' ' LYS . 42.9 p -98.39 144.37 27.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 110.365 -179.952 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 3.6 pp -40.25 -40.23 1.09 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.255 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.445 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 12.0 pt-20 -65.42 -47.33 76.6 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.538 1.149 . . . . 0.0 110.212 -179.918 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.485 ' O ' ' CB ' ' A' ' 62' ' ' PHE . 3.7 tt0 -72.4 -34.16 67.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 110.23 -179.923 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.486 ' CD1' ' CG2' ' A' ' 54' ' ' ILE . 0.3 OUTLIER -65.48 -35.09 79.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 110.999 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.416 ' O ' ' N ' ' A' ' 63' ' ' SER . 0.3 OUTLIER -79.92 -65.39 1.01 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.473 1.108 . . . . 0.0 109.312 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 29.0 tt0 -43.96 -36.93 2.66 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.573 1.171 . . . . 0.0 110.288 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 62' ' ' PHE . . . . . 0.485 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 40.2 t80 -68.28 -38.89 82.15 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.502 1.126 . . . . 0.0 110.973 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . 0.416 ' N ' ' O ' ' A' ' 60' ' ' LEU . 4.9 m -76.1 -25.46 55.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.426 1.078 . . . . 0.0 110.027 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 2.2 tt . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 -179.978 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 63.3 mt -57.21 -57.46 9.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.303 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . 0.4 ' O ' ' HB ' ' A' ' 9' ' ' VAL . . . -45.37 -64.89 2.1 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.486 1.116 . . . . 0.0 110.953 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.403 HD12 ' HA ' ' A' ' 7' ' ' LEU . 2.0 tp -49.32 -36.36 20.9 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 0.773 . . . . 0.0 109.318 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 3.3 ttpm? -67.14 -39.16 86.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.334 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.4 ' HB ' ' O ' ' A' ' 6' ' ' GLY . 55.3 t -59.62 -57.01 13.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 0.0 109.315 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.9 -50.43 66.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.11 . . . . 0.0 109.271 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . 0.988 ' CD1' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -60.13 -50.22 74.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.438 1.086 . . . . 0.0 111.066 179.957 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.497 ' C ' ' CD ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -58.29 -32.5 68.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.485 1.116 . . . . 0.0 109.359 179.947 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 14.3 tp -79.47 -65.38 1.01 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . 0.749 ' O ' HG23 ' A' ' 16' ' ' VAL . 16.7 mtt -51.23 -47.04 62.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.437 1.086 . . . . 0.0 110.964 -179.936 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.48 ' CB ' ' O ' ' A' ' 11' ' ' TYR . 16.4 t0 -39.69 98.35 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.544 1.152 . . . . 0.0 109.277 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.749 HG23 ' O ' ' A' ' 14' ' ' MET . 13.5 t -113.51 -62.16 2.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.414 1.071 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . 0.42 ' O ' ' CG ' ' A' ' 19' ' ' ASP . 0.9 OUTLIER -48.76 -67.11 0.3 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.29 -179.939 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -57.34 -30.24 61.22 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.525 1.141 . . . . 0.0 110.994 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' ASP . . . . . 0.42 ' CG ' ' O ' ' A' ' 17' ' ' ASP . 0.0 OUTLIER 47.94 26.94 1.05 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 0.756 . . . . 0.0 109.332 180.0 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . 0.442 ' N ' ' OD2' ' A' ' 15' ' ' ASP . . . -177.67 -66.22 0.06 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.489 1.118 . . . . 0.0 111.021 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.909 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.89 154.29 17.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 0.785 . . . . 0.0 109.326 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.988 HD13 ' CD1' ' A' ' 11' ' ' TYR . 10.1 tp -96.21 91.73 6.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.317 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.649 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.5 p -92.9 160.65 14.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 110.407 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 27' ' ' VAL . 2.6 ttpp -52.84 -66.2 0.43 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 0.0 109.378 179.9 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -40.68 -47.15 2.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 110.329 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . 0.478 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 4.3 tt0 -60.86 -43.11 98.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 110.271 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.954 HG13 ' CD1' ' A' ' 31' ' ' PHE . 53.2 t -70.06 -71.02 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.547 1.154 . . . . 0.0 109.282 -179.915 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . 0.667 HG23 ' CG1' ' A' ' 36' ' ' ILE . 96.5 m -35.86 -40.07 0.18 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.082 . . . . 0.0 110.409 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 48.0 t -65.61 -69.95 0.27 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 110.002 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . 0.586 ' CE2' ' HA ' ' A' ' 14' ' ' MET . 1.8 t80 -56.43 -35.37 67.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 111.062 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . 1.016 ' CD2' HG11 ' A' ' 39' ' ' VAL . 18.6 m-85 -80.17 -18.0 50.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 111.02 179.95 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.725 ' HA ' HG21 ' A' ' 36' ' ' ILE . 0.3 OUTLIER -38.83 -30.94 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.234 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 31' ' ' PHE . 0.2 OUTLIER -87.99 -47.57 8.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.446 ' N ' ' O ' ' A' ' 31' ' ' PHE . 23.5 m-70 -63.06 -130.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 109.542 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . 0.476 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -109.6 44.28 1.53 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.498 1.124 . . . . 0.0 110.983 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' ILE . . . . . 0.725 HG21 ' HA ' ' A' ' 32' ' ' LYS . 0.0 OUTLIER -37.36 -31.86 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.422 0.719 . . . . 0.0 109.349 179.988 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.476 ' N ' ' O ' ' A' ' 35' ' ' GLY . 78.6 mt-10 -65.67 -70.7 0.22 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.468 1.105 . . . . 0.0 110.312 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -58.22 -31.83 67.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.113 . . . . 0.0 109.31 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 1.016 HG11 ' CD2' ' A' ' 31' ' ' PHE . 78.3 t -73.15 -37.45 52.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.627 1.205 . . . . 0.0 109.344 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.651 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -58.58 -48.18 81.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 1.14 . . . . 0.0 109.29 179.953 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -64.12 -49.43 72.24 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.522 1.139 . . . . 0.0 110.37 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 3.6 mm-40 -61.56 -47.15 86.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 110.332 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . 0.404 ' HA ' ' HB3' ' A' ' 46' ' ' ALA . 24.1 t -65.11 -40.56 89.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 109.385 179.899 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 1.1 ttm -55.49 -45.07 77.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.424 1.078 . . . . 0.0 110.958 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 7.7 tttt -80.31 -20.25 44.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.423 1.077 . . . . 0.0 109.351 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.405 ' O ' ' C ' ' A' ' 47' ' ' ASP . . . -68.82 -52.32 31.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 109.354 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . 0.539 ' O ' ' HB3' ' A' ' 48' ' ' ALA . 0.6 OUTLIER -40.14 -69.64 0.13 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.315 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.539 ' HB3' ' O ' ' A' ' 47' ' ' ASP . . . 73.26 -58.62 0.59 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . 0.43 ' C ' ' O ' ' A' ' 48' ' ' ALA . 55.5 t30 -38.44 -52.17 1.56 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.263 -179.944 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 161.59 -49.29 0.35 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.493 1.121 . . . . 0.0 111.018 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 7.4 t0 178.23 59.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 0.77 . . . . 0.0 109.308 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -105.96 -144.43 12.26 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.482 1.114 . . . . 0.0 111.014 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' TYR . . . . . 0.649 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.5 OUTLIER -141.66 166.05 25.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 0.756 . . . . 0.0 110.982 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.629 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -99.62 101.96 12.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.337 179.939 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.909 HG22 ' HB3' ' A' ' 21' ' ' LYS . 39.7 p -94.83 145.26 25.01 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.507 1.129 . . . . 0.0 110.457 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.464 ' H ' HD12 ' A' ' 56' ' ' LEU . 4.8 mp -40.91 -39.69 1.21 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.574 1.171 . . . . 0.0 109.313 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.455 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 11.8 pt-20 -64.9 -46.42 81.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.257 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.465 ' N ' ' O ' ' A' ' 55' ' ' THR . 3.3 tt0 -74.44 -37.46 63.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.298 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.478 ' CD1' ' CG2' ' A' ' 54' ' ' ILE . 0.3 OUTLIER -61.76 -35.06 77.03 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.453 1.095 . . . . 0.0 110.968 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -78.95 -56.37 4.44 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -51.31 -27.14 8.75 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.594 1.184 . . . . 0.0 110.338 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 45.3 t80 -55.05 -53.66 52.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 110.995 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 5.0 t -76.83 -27.77 55.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 110.048 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 7.7 tp . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.394 179.921 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.451 -0.384 0 N-CA-C 109.378 -0.601 . . . . 0.0 109.378 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . 0.72 HD13 HG23 ' A' ' 9' ' ' VAL . 0.4 OUTLIER -66.36 -26.16 37.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 179.98 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -70.31 -69.85 1.31 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.532 1.145 . . . . 0.0 110.993 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 6.6 mp -53.32 -43.89 67.98 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.479 0.752 . . . . 0.0 109.285 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 7.2 tmtt? -53.22 -68.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.298 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.72 HG23 HD13 ' A' ' 5' ' ' ILE . 3.3 t -46.03 -40.02 3.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.346 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -50.06 -70.46 0.09 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.389 1.056 . . . . 0.0 109.298 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . 0.767 ' CD1' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -62.89 -48.57 78.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 0.0 111.03 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.619 ' N ' ' CG ' ' A' ' 11' ' ' TYR . 0.2 OUTLIER -53.79 -25.77 20.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 109.232 -179.934 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.508 ' CB ' ' O ' ' A' ' 9' ' ' VAL . 1.0 OUTLIER -79.38 -47.46 15.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.242 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . 0.78 ' HG3' HG23 ' A' ' 16' ' ' VAL . 4.4 tpt -63.01 -70.77 0.19 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.449 1.093 . . . . 0.0 111.012 -179.929 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.443 ' O ' ' O ' ' A' ' 14' ' ' MET . 34.6 t70 39.42 91.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.546 1.154 . . . . 0.0 109.306 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.78 HG23 ' HG3' ' A' ' 14' ' ' MET . 47.0 t -111.43 56.02 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . 0.429 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 26.9 t0 -147.29 -58.98 0.27 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.416 1.072 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 116.94 67.84 0.39 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.516 1.135 . . . . 0.0 111.034 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -167.94 -42.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 0.744 . . . . 0.0 109.321 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 106.26 0.29 38.03 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.462 1.101 . . . . 0.0 110.959 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.701 ' CB ' HG22 ' A' ' 55' ' ' THR . 5.7 pttt -97.59 150.81 20.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.419 0.717 . . . . 0.0 109.312 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.767 HD13 ' CD1' ' A' ' 11' ' ' TYR . 10.0 tp -95.81 91.91 6.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.228 -179.913 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.606 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.7 OUTLIER -94.57 164.74 12.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 110.39 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.461 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.4 OUTLIER -54.32 -70.4 0.1 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.559 1.162 . . . . 0.0 109.263 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 -39.41 -48.62 1.96 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.103 . . . . 0.0 110.31 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . 0.473 ' O ' ' CB ' ' A' ' 30' ' ' PHE . 11.8 tt0 -60.22 -42.62 95.58 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.525 1.141 . . . . 0.0 110.285 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.645 HG13 ' CD1' ' A' ' 31' ' ' PHE . 2.6 t -72.35 -63.54 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . 0.51 ' HA ' ' CG1' ' A' ' 36' ' ' ILE . 5.3 m -34.73 -59.82 0.46 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.438 1.086 . . . . 0.0 110.364 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . 0.456 ' O ' ' N ' ' A' ' 32' ' ' LYS . 0.3 OUTLIER -61.77 -65.33 0.71 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.105 . . . . 0.0 110.014 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . 0.473 ' CB ' ' O ' ' A' ' 26' ' ' GLU . 1.8 t80 -43.41 -45.11 6.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 110.988 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . 0.978 ' CE2' HG21 ' A' ' 39' ' ' VAL . 13.4 m-85 -80.05 -20.3 45.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 110.979 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.473 ' N ' ' O ' ' A' ' 28' ' ' THR . 5.5 tmmm? -45.72 -25.97 0.57 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . 0.411 ' N ' ' C ' ' A' ' 31' ' ' PHE . 0.7 OUTLIER -77.49 -42.84 34.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 109.312 179.949 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.482 ' N ' ' O ' ' A' ' 31' ' ' PHE . 8.2 m-70 -81.45 -134.21 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.553 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . 0.544 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -105.4 45.24 1.33 Allowed Glycine 0 CA--C 1.531 1.083 0 O-C-N 124.559 1.162 . . . . 0.0 111.001 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' ILE . . . . . 0.77 HD13 ' O ' ' A' ' 36' ' ' ILE . 0.0 OUTLIER -29.23 -49.99 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.555 0.797 . . . . 0.0 109.26 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.784 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 1.1 mm-40 -32.2 -59.45 0.29 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.329 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.93 -69.99 0.13 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.511 1.132 . . . . 0.0 109.321 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.978 HG21 ' CE2' ' A' ' 31' ' ' PHE . 0.3 OUTLIER -44.31 -30.55 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 109.295 -179.969 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.784 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -59.34 -53.99 51.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.364 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -71.5 -43.49 66.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.341 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -60.14 -55.45 33.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 110.308 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . 0.697 HG23 ' O ' ' A' ' 39' ' ' VAL . 94.5 t -59.39 -40.38 81.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.393 1.058 . . . . 0.0 109.302 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 3.4 ttt -53.27 -45.39 68.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 111.028 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.1 mttm -80.45 -19.94 44.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.556 1.16 . . . . 0.0 109.268 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.504 ' HB3' ' HA ' ' A' ' 43' ' ' VAL . . . -77.01 -53.76 7.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.13 . . . . 0.0 109.338 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 33.2 t0 -88.72 54.28 2.98 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.454 1.096 . . . . 0.0 109.32 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -104.73 -21.48 13.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 109.28 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 5.1 t-20 -72.83 -14.32 61.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -164.59 -123.36 0.65 Allowed Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.471 1.107 . . . . 0.0 110.989 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 9.8 t0 177.58 60.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 0.763 . . . . 0.0 109.32 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -122.97 -151.05 8.22 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.548 1.155 . . . . 0.0 110.981 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' TYR . . . . . 0.606 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.3 OUTLIER -121.86 166.03 15.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 0.783 . . . . 0.0 110.973 179.981 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.655 ' CG2' ' CD2' ' A' ' 59' ' ' PHE . 0.7 OUTLIER -98.74 102.84 13.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.566 1.166 . . . . 0.0 109.304 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.701 HG22 ' CB ' ' A' ' 21' ' ' LYS . 41.3 p -95.69 141.91 28.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.541 1.151 . . . . 0.0 110.36 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.883 HD22 ' O ' ' A' ' 56' ' ' LEU . 0.1 OUTLIER -36.43 -41.97 0.31 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.296 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.505 ' N ' HD13 ' A' ' 56' ' ' LEU . 14.7 pt-20 -65.98 -50.07 65.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.329 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.508 ' N ' ' O ' ' A' ' 55' ' ' THR . 1.1 tp10 -68.93 -40.83 78.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 110.289 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.655 ' CD2' ' CG2' ' A' ' 54' ' ' ILE . 0.2 OUTLIER -56.9 -43.53 81.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 110.995 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -71.21 -67.46 0.51 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -43.06 -30.89 0.48 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.119 . . . . 0.0 110.403 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 62' ' ' PHE . . . . . 0.467 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 12.5 t80 -79.02 -51.61 9.36 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.504 1.127 . . . . 0.0 111.024 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 4.4 t -59.27 -29.2 67.4 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.096 . . . . 0.0 110.041 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 109.323 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.466 ' O ' ' CB ' ' A' ' 8' ' ' LYS . 6.6 mtpm? . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . 0.948 ' O ' HG23 ' A' ' 9' ' ' VAL . 47.3 mt -66.46 -68.2 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.445 1.091 . . . . 0.0 109.301 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -38.58 -68.69 0.43 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.457 1.098 . . . . 0.0 111.008 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.511 HD23 ' CZ ' ' A' ' 59' ' ' PHE . 1.4 tp -47.41 -49.87 23.99 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 0.76 . . . . 0.0 109.274 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.466 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.5 OUTLIER -54.84 -43.34 72.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.548 1.155 . . . . 0.0 109.324 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.948 HG23 ' O ' ' A' ' 5' ' ' ILE . 21.0 t -55.31 -69.06 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.602 1.189 . . . . 0.0 109.339 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.439 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.2 OUTLIER -49.64 -49.79 45.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.272 179.961 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' TYR . . . . . 0.934 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.4 OUTLIER -53.8 -56.94 13.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.573 1.171 . . . . 0.0 110.973 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -55.86 -30.02 60.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 109.337 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.3 tp -80.3 -28.78 38.17 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.54 1.15 . . . . 0.0 109.324 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . 0.66 ' HB3' HD11 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -76.56 -47.43 22.56 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.441 1.088 . . . . 0.0 110.98 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.413 ' HA ' ' OE2' ' A' ' 26' ' ' GLU . 1.2 t70 -61.53 86.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.105 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.417 ' O ' ' C ' ' A' ' 17' ' ' ASP . 10.1 t -111.56 -23.73 4.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 109.339 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . 0.417 ' C ' ' O ' ' A' ' 16' ' ' VAL . 24.2 t70 -39.34 -44.06 1.26 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 0.0 109.31 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 110.6 16.5 10.06 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.474 1.109 . . . . 0.0 110.981 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 59.1 m-20 -96.8 -44.33 7.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 0.799 . . . . 0.0 109.262 -179.935 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 112.57 -27.26 10.05 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.504 1.127 . . . . 0.0 110.999 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.8 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.1 OUTLIER -96.58 149.41 21.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 0.771 . . . . 0.0 109.232 -179.963 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.934 HD22 ' CD1' ' A' ' 11' ' ' TYR . 2.6 tp -94.81 92.07 6.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 0.0 109.238 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' THR . . . . . 0.824 ' O ' HG23 ' A' ' 27' ' ' VAL . 1.7 p -92.15 159.56 15.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 0.0 110.449 179.924 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 28' ' ' THR . 0.3 OUTLIER -53.37 -56.63 15.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.219 -179.976 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -45.78 -60.27 2.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 110.254 -179.918 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . 0.413 ' OE2' ' HA ' ' A' ' 15' ' ' ASP . 85.7 tt0 -60.3 -31.91 70.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.579 1.175 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 1.046 HG13 ' CD1' ' A' ' 31' ' ' PHE . 40.0 t -70.66 -71.48 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.252 -179.921 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' THR . . . . . 0.731 HG23 HG12 ' A' ' 36' ' ' ILE . 23.2 m -40.51 -33.48 0.27 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 110.385 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 23.2 t -67.83 -58.89 3.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.431 1.082 . . . . 0.0 110.014 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . 0.561 ' CD1' ' HG3' ' A' ' 14' ' ' MET . 0.6 OUTLIER -71.77 -32.42 67.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 0.0 111.016 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' PHE . . . . . 1.046 ' CD1' HG13 ' A' ' 27' ' ' VAL . 27.0 m-85 -80.61 -18.01 49.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.098 . . . . 0.0 110.991 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.483 ' CD ' ' O ' ' A' ' 28' ' ' THR . 1.0 OUTLIER -39.7 -29.73 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 109.28 -179.926 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . 0.459 ' N ' ' C ' ' A' ' 31' ' ' PHE . 17.8 mtpt -79.61 -50.79 10.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 109.326 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.478 ' N ' ' O ' ' A' ' 31' ' ' PHE . 16.1 m170 -67.44 -134.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.58 1.175 . . . . 0.0 109.566 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' GLY . . . . . 0.546 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -120.8 51.7 0.77 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.579 1.175 . . . . 0.0 110.954 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' ILE . . . . . 0.731 HG12 HG23 ' A' ' 28' ' ' THR . 0.4 OUTLIER -29.05 -50.02 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.517 0.775 . . . . 0.0 109.303 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.859 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 39.3 mt-10 -33.22 -70.69 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 110.345 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -48.86 -66.76 0.35 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.536 1.148 . . . . 0.0 109.314 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.872 HG21 ' CE2' ' A' ' 31' ' ' PHE . 57.9 t -43.3 -32.17 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.41 1.069 . . . . 0.0 109.306 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' ALA . . . . . 0.859 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -60.81 -52.77 63.67 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.449 1.093 . . . . 0.0 109.318 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -58.8 -46.69 87.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' GLN . . . . . 0.414 ' O ' ' HB2' ' A' ' 46' ' ' ALA . 1.9 tt0 -66.29 -39.68 89.52 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 0.0 110.329 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' VAL . . . . . 0.453 HG23 ' O ' ' A' ' 39' ' ' VAL . 6.1 t -68.38 -38.88 80.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.68 -44.59 96.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 0.0 110.957 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 27.5 mttt -80.43 -19.62 45.73 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.521 1.138 . . . . 0.0 109.352 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.414 ' HB2' ' O ' ' A' ' 42' ' ' GLN . . . -65.74 -59.03 4.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 109.299 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . 0.429 ' O ' ' N ' ' A' ' 49' ' ' ASN . 1.1 p30 -68.95 -13.65 62.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.167 . . . . 0.0 109.36 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.402 ' O ' ' C ' ' A' ' 49' ' ' ASN . . . 65.85 -75.99 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.13 . . . . 0.0 109.345 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . 0.429 ' N ' ' O ' ' A' ' 47' ' ' ASP . 47.1 t30 -40.46 -47.99 2.7 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.552 1.158 . . . . 0.0 109.387 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . 0.408 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . 104.87 53.78 0.79 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.497 1.123 . . . . 0.0 111.009 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . 0.422 ' N ' ' OD1' ' A' ' 51' ' ' ASP . 4.1 p30 162.68 61.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 0.788 . . . . 0.0 109.289 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -136.39 -146.31 5.18 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.455 1.097 . . . . 0.0 111.036 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' TYR . . . . . 0.669 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.4 OUTLIER -165.09 167.91 17.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 0.753 . . . . 0.0 111.024 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.571 ' O ' HG22 ' A' ' 54' ' ' ILE . 1.0 OUTLIER -99.26 103.91 15.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.118 . . . . 0.0 109.321 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.8 HG22 ' HB3' ' A' ' 21' ' ' LYS . 44.0 p -97.26 138.44 34.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 110.445 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.444 ' C ' ' O ' ' A' ' 55' ' ' THR . 0.4 OUTLIER -36.59 -41.2 0.29 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.296 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' GLU . . . . . 0.426 ' CG ' ' N ' ' A' ' 58' ' ' GLU . 11.0 pt-20 -68.0 -53.68 24.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 110.336 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.426 ' N ' ' CG ' ' A' ' 57' ' ' GLU . 0.4 OUTLIER -62.22 -40.0 94.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 110.372 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.547 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.2 OUTLIER -64.51 -36.03 82.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 111.005 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -73.0 -57.87 3.72 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.449 1.093 . . . . 0.0 109.262 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -53.98 -31.55 51.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 110.236 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 17.0 t80 -42.16 -43.52 3.37 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.527 1.142 . . . . 0.0 111.022 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 63' ' ' SER . . . . . 0.462 ' CB ' ' HD2' ' A' ' 4' ' ' LYS . 3.5 t -80.2 -42.5 23.22 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.471 1.107 . . . . 0.0 109.983 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . 0.404 ' C ' ' N ' ' A' ' 3' ' ' ASP . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.999 -0.371 . . . . 0.0 109.999 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . 0.651 ' HA ' HG22 ' A' ' 5' ' ' ILE . 2.5 m-20 -48.99 -23.22 1.05 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.409 ' C ' ' O ' ' A' ' 2' ' ' ASP . 4.1 m-20 -39.69 -41.74 1.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 109.332 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.478 ' O ' ' CB ' ' A' ' 8' ' ' LYS . 0.9 OUTLIER -170.3 33.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 109.339 -179.983 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.651 HG22 ' HA ' ' A' ' 2' ' ' ASP . 6.5 tp -59.69 -57.15 12.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 109.264 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.524 ' N ' HG23 ' A' ' 5' ' ' ILE . . . -71.41 -58.18 5.63 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.513 1.133 . . . . 0.0 111.027 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -42.64 -38.97 2.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 0.74 . . . . 0.0 109.273 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.478 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.5 OUTLIER -73.29 -46.42 49.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.317 179.965 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.542 HG23 ' O ' ' A' ' 5' ' ' ILE . 3.3 t -49.79 -62.38 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.547 1.155 . . . . 0.0 109.282 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.48 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.7 OUTLIER -56.11 -50.37 71.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.13 . . . . 0.0 109.3 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . 0.6 ' CE1' ' HB2' ' A' ' 22' ' ' LEU . 0.2 OUTLIER -51.9 -58.09 7.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.145 . . . . 0.0 111.007 -179.981 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.82 -32.47 52.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -80.25 -26.0 39.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . 0.492 ' HG3' ' CD2' ' A' ' 30' ' ' PHE . 0.0 OUTLIER -75.23 -55.45 5.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 111.01 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.41 ' HA ' ' OE2' ' A' ' 26' ' ' GLU . 4.8 t70 -40.34 96.62 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.536 HG11 ' CD1' ' A' ' 30' ' ' PHE . 10.5 p -113.56 -22.71 4.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . 0.451 ' OD1' ' N ' ' A' ' 18' ' ' GLY . 1.8 t0 -38.87 -78.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.451 ' N ' ' OD1' ' A' ' 17' ' ' ASP . . . 145.76 62.29 0.02 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.537 1.148 . . . . 0.0 111.031 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -159.56 -49.04 0.05 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 0.765 . . . . 0.0 109.305 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 118.69 -7.15 13.64 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.493 1.121 . . . . 0.0 111.018 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.743 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.39 148.85 22.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 0.776 . . . . 0.0 109.256 -179.964 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.6 ' HB2' ' CE1' ' A' ' 11' ' ' TYR . 10.2 tp -95.35 92.23 6.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.108 . . . . 0.0 109.331 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.666 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.2 p -92.61 161.02 14.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 110.397 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.469 ' O ' ' N ' ' A' ' 27' ' ' VAL . 2.0 tttt -59.24 -67.39 0.38 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.316 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -39.99 -54.16 2.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.301 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.41 ' OE2' ' HA ' ' A' ' 15' ' ' ASP . 69.5 tt0 -62.46 -35.28 78.82 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 110.304 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.703 HG13 ' CD1' ' A' ' 31' ' ' PHE . 1.3 t -67.16 -71.29 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.532 1.145 . . . . 0.0 109.252 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . 0.946 HG23 HG13 ' A' ' 36' ' ' ILE . 1.9 m -44.85 -32.17 1.49 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.456 1.097 . . . . 0.0 110.401 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -63.61 -54.47 35.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.018 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.536 ' CD1' HG11 ' A' ' 16' ' ' VAL . 1.6 t80 -79.9 -32.96 40.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 111.041 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . 0.703 ' CD1' HG13 ' A' ' 27' ' ' VAL . 24.3 m-85 -78.8 -18.48 54.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.093 . . . . 0.0 110.972 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.65 ' HA ' HG21 ' A' ' 36' ' ' ILE . 0.5 OUTLIER -41.26 -28.66 0.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.311 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.438 ' N ' ' C ' ' A' ' 31' ' ' PHE . 8.9 tttt -88.8 -44.37 10.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.465 ' N ' ' O ' ' A' ' 31' ' ' PHE . 34.6 m170 -67.04 -130.67 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.586 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.47 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -107.24 43.46 1.69 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.531 1.145 . . . . 0.0 111.011 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' ILE . . . . . 0.946 HG13 HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -36.37 -33.12 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.46 0.741 . . . . 0.0 109.286 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.47 ' N ' ' O ' ' A' ' 35' ' ' GLY . 7.4 mt-10 -65.33 -70.51 0.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.84 -33.31 68.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 0.0 109.283 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.62 HG21 ' CD2' ' A' ' 31' ' ' PHE . 77.9 t -71.69 -38.0 64.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.66 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -58.24 -46.3 86.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 16.5 tt0 -64.45 -51.35 63.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.286 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 3.8 mm-40 -62.3 -39.43 92.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 110.27 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . 0.439 HG23 ' O ' ' A' ' 39' ' ' VAL . 12.5 t -67.23 -43.92 87.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.474 1.108 . . . . 0.0 109.268 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.12 -43.81 78.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.992 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 21.2 mmtt -80.56 -19.81 44.8 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.261 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -68.98 -57.0 6.08 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . 0.412 ' O ' ' C ' ' A' ' 48' ' ' ALA . 0.3 OUTLIER -42.26 -59.46 1.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.323 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.412 ' C ' ' O ' ' A' ' 47' ' ' ASP . . . 39.05 49.58 1.65 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.285 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 43.5 t30 -146.7 -46.95 0.19 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 109.34 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 162.3 -57.5 0.29 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.506 1.129 . . . . 0.0 111.005 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 6.3 t70 176.38 66.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 0.77 . . . . 0.0 109.251 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -113.31 -143.04 8.48 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.504 1.127 . . . . 0.0 110.97 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' TYR . . . . . 0.666 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.3 OUTLIER -146.9 167.49 23.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.525 0.779 . . . . 0.0 111.001 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.629 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -98.64 102.09 12.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.54 1.15 . . . . 0.0 109.28 -179.983 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.743 HG22 ' HB3' ' A' ' 21' ' ' LYS . 68.2 p -95.6 147.78 23.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 110.4 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.677 ' O ' HD12 ' A' ' 60' ' ' LEU . 1.2 mp -40.33 -39.78 1.03 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.271 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.463 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 18.4 pt-20 -66.91 -47.39 71.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.532 1.145 . . . . 0.0 110.255 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.463 ' N ' ' HG3' ' A' ' 57' ' ' GLU . 2.3 tt0 -70.41 -33.32 71.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.278 -179.948 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.453 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.1 OUTLIER -66.12 -39.64 90.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 110.996 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.677 HD12 ' O ' ' A' ' 56' ' ' LEU . 1.8 mt -80.75 -27.0 36.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 5.5 tt0 -71.39 -34.64 70.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.554 1.159 . . . . 0.0 110.291 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -74.42 -29.93 61.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 111.038 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -78.09 -27.7 48.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.988 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 50.6 tp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 109.261 -179.975 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 11.3 t . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.017 -0.364 . . . . 0.0 110.017 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . 0.436 ' O ' HG22 ' A' ' 5' ' ' ILE . 0.5 OUTLIER -63.59 -26.2 68.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.279 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.509 ' O ' ' CD ' ' A' ' 4' ' ' LYS . 22.7 t70 -80.8 49.19 1.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.552 1.157 . . . . 0.0 109.323 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.509 ' CD ' ' O ' ' A' ' 3' ' ' ASP . 0.3 OUTLIER 173.51 -32.26 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.782 ' O ' HG23 ' A' ' 9' ' ' VAL . 6.6 tp -39.77 -55.08 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.52 1.138 . . . . 0.0 109.362 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.528 ' N ' HG23 ' A' ' 5' ' ' ILE . . . -59.21 -65.64 3.32 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.474 1.109 . . . . 0.0 110.999 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.5 tp -44.55 -39.45 4.92 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.516 0.774 . . . . 0.0 109.259 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 9.8 ttpp -64.15 -46.05 85.79 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.534 1.146 . . . . 0.0 109.361 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.782 HG23 ' O ' ' A' ' 5' ' ' ILE . 73.3 t -51.41 -60.0 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.463 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.7 OUTLIER -57.81 -49.01 78.07 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 109.395 179.919 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . 0.641 ' HD1' HD11 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -53.24 -56.08 19.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 111.001 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.43 -34.11 60.75 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.531 1.144 . . . . 0.0 109.272 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.1 tp -80.35 -23.61 40.41 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.503 1.127 . . . . 0.0 109.322 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . 0.467 ' HA ' ' CE2' ' A' ' 30' ' ' PHE . 0.1 OUTLIER -73.76 -56.91 4.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.439 1.087 . . . . 0.0 110.942 -179.924 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.435 ' C ' ' O ' ' A' ' 14' ' ' MET . 11.2 t0 -38.2 98.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.337 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.454 ' N ' ' O ' ' A' ' 14' ' ' MET . 9.9 p -115.39 -35.18 2.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.259 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . 0.422 ' C ' ' O ' ' A' ' 16' ' ' VAL . 4.2 t70 -38.74 -71.79 0.07 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.526 1.141 . . . . 0.0 109.344 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 134.5 43.09 0.13 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.513 1.133 . . . . 0.0 111.037 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 26.2 m-20 -128.84 -43.64 1.36 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.527 0.781 . . . . 0.0 109.309 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 116.29 -23.02 10.79 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.462 1.101 . . . . 0.0 111.036 -179.932 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.969 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -96.2 147.8 23.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.438 0.728 . . . . 0.0 109.32 179.928 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.641 HD11 ' HD1' ' A' ' 11' ' ' TYR . 5.8 mt -94.74 94.44 8.11 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.461 1.1 . . . . 0.0 109.38 179.932 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.601 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.2 p -92.41 161.24 14.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.563 1.164 . . . . 0.0 110.411 -179.937 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.443 ' O ' ' N ' ' A' ' 27' ' ' VAL . 12.2 ttmt -54.73 -66.37 0.41 Allowed 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.532 1.145 . . . . 0.0 109.349 179.925 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -40.44 -56.24 2.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.439 1.087 . . . . 0.0 110.346 179.943 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 82.3 tt0 -63.03 -33.32 75.18 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.437 1.086 . . . . 0.0 110.301 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.63 HG12 ' N ' ' A' ' 28' ' ' THR . 1.8 t -68.69 -71.14 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.34 179.917 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . 0.793 HG23 HG13 ' A' ' 36' ' ' ILE . 15.6 m -43.48 -35.68 1.73 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 110.378 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 12.7 t -62.16 -58.61 7.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.443 1.089 . . . . 0.0 110.039 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.467 ' CE2' ' HA ' ' A' ' 14' ' ' MET . 1.7 t80 -72.59 -34.91 67.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 111.023 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . 0.948 ' CE2' HG21 ' A' ' 39' ' ' VAL . 17.3 m-85 -75.7 -19.72 58.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.446 1.091 . . . . 0.0 111.031 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.499 ' CB ' ' O ' ' A' ' 28' ' ' THR . 8.1 mmtt -55.46 -20.67 13.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 109.319 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 2.3 tttm -85.65 -19.32 31.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.32 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.403 ' N ' ' O ' ' A' ' 31' ' ' PHE . 3.8 m80 -106.22 -132.77 0.32 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 0.0 109.545 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.529 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -105.59 43.59 1.64 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.513 1.133 . . . . 0.0 110.974 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' ILE . . . . . 0.793 HG13 HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -29.8 -44.62 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.539 0.788 . . . . 0.0 109.391 -179.99 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.843 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -40.74 -60.29 1.19 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.119 . . . . 0.0 110.27 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.417 ' N ' ' O ' ' A' ' 35' ' ' GLY . 5.4 mttm -51.88 -63.32 1.18 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.536 1.148 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.948 HG21 ' CE2' ' A' ' 31' ' ' PHE . 0.4 OUTLIER -50.94 -28.21 6.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.285 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.843 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -60.22 -53.47 57.29 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 23.0 tt0 -69.82 -44.79 69.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.14 . . . . 0.0 110.321 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -60.99 -54.75 41.07 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.47 1.106 . . . . 0.0 110.267 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . 0.674 HG12 ' O ' ' A' ' 39' ' ' VAL . 1.8 p -64.98 -27.88 43.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.39 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.502 ' CG ' ' O ' ' A' ' 40' ' ' ALA . 0.0 OUTLIER -61.05 -48.64 80.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 111.052 179.909 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 3.2 mmpt? -80.5 -21.99 41.38 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.506 1.129 . . . . 0.0 109.267 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.544 ' HB3' ' HA ' ' A' ' 43' ' ' VAL . . . -76.87 -51.84 10.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 109.333 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 8.2 t0 -83.54 51.84 2.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.295 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -80.7 -15.47 56.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.308 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 13.4 t30 -56.93 -27.5 61.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 109.28 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . 0.465 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . 153.82 -55.48 0.43 Allowed Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.479 1.112 . . . . 0.0 110.969 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . 0.465 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 6.3 m-20 159.07 70.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 0.758 . . . . 0.0 109.328 -179.935 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -103.72 -136.52 8.99 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.483 1.115 . . . . 0.0 110.998 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' TYR . . . . . 0.601 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.3 OUTLIER -156.42 169.22 25.1 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.548 0.793 . . . . 0.0 111.008 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.617 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -97.42 102.84 13.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.306 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.969 HG22 ' HB3' ' A' ' 21' ' ' LYS . 71.0 p -97.46 142.21 29.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 110.402 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.437 ' C ' ' O ' ' A' ' 55' ' ' THR . 0.6 OUTLIER -37.34 -40.47 0.35 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.107 . . . . 0.0 109.241 179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.424 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 13.5 pt-20 -68.03 -51.98 40.72 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.526 1.141 . . . . 0.0 110.284 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.446 ' O ' ' CD1' ' A' ' 62' ' ' PHE . 0.6 OUTLIER -64.6 -40.41 95.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 110.283 -179.99 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.465 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.2 OUTLIER -63.69 -35.96 82.28 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.562 1.164 . . . . 0.0 111.006 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -78.95 -66.76 0.82 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 0.0 109.307 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -40.81 -38.84 0.99 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.528 1.143 . . . . 0.0 110.319 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' PHE . . . . . 0.446 ' CD1' ' O ' ' A' ' 58' ' ' GLU . 0.4 OUTLIER -46.97 -43.19 19.01 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.454 1.096 . . . . 0.0 111.01 179.957 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 4.7 t -79.46 -46.04 18.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.431 1.082 . . . . 0.0 110.034 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.432 1.082 . . . . 0.0 109.299 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 11.3 t . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.001 -0.37 . . . . 0.0 110.001 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . 0.876 ' HA ' HD12 ' A' ' 5' ' ' ILE . 0.4 OUTLIER -66.99 -35.73 80.6 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.473 1.108 . . . . 0.0 109.357 179.929 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 6.4 m-20 -60.42 -27.49 67.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.255 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.474 ' HG2' ' CB ' ' A' ' 63' ' ' SER . 0.2 OUTLIER -85.6 -38.85 17.98 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.505 1.128 . . . . 0.0 109.251 -179.905 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.876 HD12 ' HA ' ' A' ' 2' ' ' ASP . 18.2 mt -59.26 -61.9 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.517 1.135 . . . . 0.0 109.279 -179.942 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.413 ' O ' ' N ' ' A' ' 9' ' ' VAL . . . -42.31 -66.11 1.14 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.514 1.134 . . . . 0.0 111.038 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -46.97 -39.43 12.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 0.75 . . . . 0.0 109.252 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -67.52 -38.89 84.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.573 1.171 . . . . 0.0 109.321 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.64 HG23 ' O ' ' A' ' 5' ' ' ILE . 98.1 t -56.92 -57.51 9.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.467 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.1 OUTLIER -58.91 -50.52 73.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.135 . . . . 0.0 109.251 -179.963 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . 0.763 ' CD1' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -55.26 -58.2 8.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 110.965 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.404 ' CD ' ' C ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -54.77 -32.29 59.85 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.545 1.153 . . . . 0.0 109.309 -179.958 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -80.43 -24.81 39.36 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.485 1.116 . . . . 0.0 109.308 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . 0.529 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 0.3 OUTLIER -76.08 -47.4 24.72 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.491 1.119 . . . . 0.0 110.967 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.2 t70 -53.22 90.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.43 1.081 . . . . 0.0 109.322 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.455 ' N ' ' O ' ' A' ' 14' ' ' MET . 12.6 t -114.84 -32.65 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.289 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . 0.445 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 20.6 t0 -39.43 -34.02 0.19 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.402 ' N ' ' C ' ' A' ' 16' ' ' VAL . . . 98.04 80.97 1.57 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.464 1.102 . . . . 0.0 111.015 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 8.9 m-20 -161.0 -53.9 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.45 0.735 . . . . 0.0 109.261 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 117.17 -22.66 10.27 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.474 1.109 . . . . 0.0 110.976 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.815 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -96.93 147.94 23.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 0.779 . . . . 0.0 109.338 179.941 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.763 HD13 ' CD1' ' A' ' 11' ' ' TYR . 9.4 tp -94.94 92.11 6.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.881 HG22 ' HB3' ' A' ' 53' ' ' TYR . 4.9 p -91.88 156.73 17.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 110.449 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.414 ' HG3' ' N ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -58.53 -39.3 79.75 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.467 1.104 . . . . 0.0 109.279 179.996 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.414 ' N ' ' HG3' ' A' ' 24' ' ' LYS . 1.5 tt0 -59.92 -56.83 16.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.084 . . . . 0.0 110.252 -179.94 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.445 ' OE2' ' N ' ' A' ' 17' ' ' ASP . 63.4 tt0 -63.52 -31.46 72.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.319 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.647 HG12 ' N ' ' A' ' 28' ' ' THR . 1.4 t -70.09 -70.93 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.346 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . 0.647 ' N ' HG12 ' A' ' 27' ' ' VAL . 6.1 t -45.29 -32.44 1.98 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 110.369 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 9.1 t -67.52 -50.1 60.33 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.587 1.179 . . . . 0.0 110.024 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -80.74 -29.8 36.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.14 . . . . 0.0 110.976 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . 0.689 ' CE2' HG21 ' A' ' 39' ' ' VAL . 14.2 m-85 -79.9 -19.06 49.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 111.018 179.942 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.98 -20.24 3.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 109.364 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -87.37 -28.31 22.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.125 . . . . 0.0 109.288 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.431 ' N ' ' O ' ' A' ' 31' ' ' PHE . 67.3 m80 -93.84 -129.9 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.096 . . . . 0.0 109.572 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.529 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -105.49 42.96 1.77 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.482 1.114 . . . . 0.0 111.051 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' ILE . . . . . 0.529 ' C ' ' O ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -29.86 -53.58 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.541 0.789 . . . . 0.0 109.289 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.782 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 38.2 mt-10 -37.87 -57.73 0.99 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.085 . . . . 0.0 110.279 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.454 ' N ' ' O ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -52.85 -66.32 0.41 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 109.291 179.949 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.689 HG21 ' CE2' ' A' ' 31' ' ' PHE . 0.4 OUTLIER -49.0 -30.64 3.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.521 1.138 . . . . 0.0 109.344 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.782 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -58.45 -50.32 74.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 27.2 tt0 -71.85 -48.61 44.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.117 . . . . 0.0 110.265 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -57.07 -52.21 66.18 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.59 1.182 . . . . 0.0 110.281 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . 0.678 HG23 ' O ' ' A' ' 39' ' ' VAL . 97.5 t -61.22 -40.06 84.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 109.233 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 3.8 mtt -52.5 -47.76 66.4 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.431 1.082 . . . . 0.0 111.033 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 11.6 mmtt -80.23 -19.35 47.11 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.488 1.117 . . . . 0.0 109.287 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.558 ' HB3' ' HA ' ' A' ' 43' ' ' VAL . . . -74.94 -53.98 8.03 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.152 . . . . 0.0 109.309 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . 0.448 ' OD2' ' N ' ' A' ' 52' ' ' GLY . 8.1 t0 -101.78 56.0 0.82 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.413 1.071 . . . . 0.0 109.337 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -94.28 -29.25 15.15 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -69.83 -12.11 61.37 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.466 1.103 . . . . 0.0 109.291 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -166.72 -123.34 0.65 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.503 1.127 . . . . 0.0 111.004 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 7.9 t0 175.69 57.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 0.742 . . . . 0.0 109.265 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . 0.448 ' N ' ' OD2' ' A' ' 47' ' ' ASP . . . -103.19 -146.91 17.8 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.503 1.127 . . . . 0.0 111.062 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' TYR . . . . . 0.881 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.4 OUTLIER -130.74 166.87 19.83 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.548 0.793 . . . . 0.0 111.005 179.968 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.62 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.8 OUTLIER -99.05 101.77 12.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.456 1.098 . . . . 0.0 109.353 179.934 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.815 HG22 ' HB3' ' A' ' 21' ' ' LYS . 72.5 p -95.85 143.84 26.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.339 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.425 ' C ' ' O ' ' A' ' 55' ' ' THR . 4.5 mp -38.53 -40.96 0.62 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.158 . . . . 0.0 109.25 -179.924 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.45 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 14.1 pt-20 -65.24 -50.27 66.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.099 . . . . 0.0 110.296 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.456 ' N ' ' O ' ' A' ' 55' ' ' THR . 7.9 tt0 -69.14 -38.63 78.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.266 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.485 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.3 OUTLIER -62.51 -34.5 77.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.406 1.066 . . . . 0.0 111.011 179.995 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -77.72 -57.14 3.97 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.533 1.145 . . . . 0.0 109.284 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 23.2 tt0 -48.84 -39.31 25.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.288 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -46.06 -49.59 16.16 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.591 1.182 . . . . 0.0 110.993 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . 0.474 ' CB ' ' HG2' ' A' ' 4' ' ' LYS . 14.8 t -75.78 -52.16 11.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 0.0 109.957 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 109.312 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 11.2 t . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.047 -0.353 . . . . 0.0 110.047 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -61.87 -25.34 67.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.289 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -64.27 -21.9 66.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.301 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.08 -36.0 9.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.127 . . . . 0.0 109.356 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.974 ' O ' HG23 ' A' ' 9' ' ' VAL . 0.3 OUTLIER -52.33 -31.12 14.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 179.924 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.442 ' O ' ' N ' ' A' ' 9' ' ' VAL . . . -66.65 -69.28 1.4 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.512 1.132 . . . . 0.0 110.999 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mp -46.51 -35.17 5.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 0.761 . . . . 0.0 109.334 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.535 ' HD2' HD23 ' A' ' 56' ' ' LEU . 22.1 ttpt -67.67 -41.09 84.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.367 179.934 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.974 HG23 ' O ' ' A' ' 5' ' ' ILE . 44.6 t -58.39 -44.46 88.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.311 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.471 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.0 OUTLIER -70.93 -46.7 61.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . 0.891 ' CD1' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -60.51 -55.97 27.03 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 0.0 110.968 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.464 ' HB3' HD21 ' A' ' 56' ' ' LEU . 0.0 OUTLIER -54.48 -41.62 69.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.558 1.161 . . . . 0.0 109.279 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.559 HD13 ' O ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -72.18 -34.07 68.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.278 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . 0.995 ' O ' HG23 ' A' ' 16' ' ' VAL . 1.4 ttp -71.52 -41.27 69.41 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.567 1.167 . . . . 0.0 110.948 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.494 ' OD2' ' CA ' ' A' ' 20' ' ' GLY . 5.8 t70 -43.55 96.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.363 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.995 HG23 ' O ' ' A' ' 14' ' ' MET . 76.5 t -128.47 78.56 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.288 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -148.87 -57.15 0.21 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.302 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 130.18 42.96 0.2 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.428 1.08 . . . . 0.0 111.076 -179.938 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 19.1 p-10 -137.4 -48.09 0.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.596 0.821 . . . . 0.0 109.272 -179.927 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . 0.494 ' CA ' ' OD2' ' A' ' 15' ' ' ASP . . . 103.01 -6.9 51.95 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.496 1.122 . . . . 0.0 110.97 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.613 ' CG ' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -98.15 155.1 17.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 0.782 . . . . 0.0 109.327 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.891 HD13 ' CD1' ' A' ' 11' ' ' TYR . 6.7 tp -96.53 91.8 5.95 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 109.368 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.591 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.7 OUTLIER -93.21 164.5 13.22 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.503 1.127 . . . . 0.0 110.418 -179.982 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.465 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.5 OUTLIER -64.32 -65.91 0.61 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -40.1 -54.36 2.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 110.334 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.447 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 86.6 tt0 -61.89 -35.29 77.91 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.49 1.119 . . . . 0.0 110.257 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.692 HG13 ' CD1' ' A' ' 31' ' ' PHE . 1.3 t -67.45 -71.25 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.477 1.111 . . . . 0.0 109.352 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . 0.805 HG23 HG13 ' A' ' 36' ' ' ILE . 1.7 m -44.62 -30.87 0.99 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.422 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.35 -54.5 27.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.553 1.158 . . . . 0.0 110.011 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.43 ' CD2' ' CG ' ' A' ' 14' ' ' MET . 0.5 OUTLIER -79.57 -31.44 41.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 0.0 111.072 179.911 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . 1.079 ' CE2' HG11 ' A' ' 39' ' ' VAL . 24.5 m-85 -80.35 -18.48 48.96 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.566 1.166 . . . . 0.0 110.986 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.494 ' CB ' ' O ' ' A' ' 28' ' ' THR . 0.4 OUTLIER -46.11 -25.83 0.65 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.476 1.11 . . . . 0.0 109.259 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.415 ' N ' ' C ' ' A' ' 31' ' ' PHE . 0.3 OUTLIER -90.67 -34.81 15.27 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.485 1.115 . . . . 0.0 109.308 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.492 ' N ' ' O ' ' A' ' 31' ' ' PHE . 16.7 m170 -79.32 -129.4 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.501 1.126 . . . . 0.0 109.601 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.6 ' O ' HG22 ' A' ' 39' ' ' VAL . . . -107.37 43.98 1.58 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.447 1.092 . . . . 0.0 110.972 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' ILE . . . . . 0.805 HG13 HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -34.49 -44.96 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.533 0.784 . . . . 0.0 109.312 179.974 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.404 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 3.3 mm-40 -53.09 -54.22 38.84 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.11 . . . . 0.0 110.27 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.495 ' N ' ' O ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -61.64 -70.14 0.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.434 1.084 . . . . 0.0 109.238 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 1.079 HG11 ' CE2' ' A' ' 31' ' ' PHE . 0.0 OUTLIER -42.32 -40.12 0.88 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.267 -179.932 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.596 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -55.91 -48.06 76.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.471 1.107 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . 0.45 ' N ' ' O ' ' A' ' 38' ' ' LYS . 21.3 tt0 -67.1 -52.37 42.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.15 . . . . 0.0 110.292 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.89 -46.14 85.37 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.426 1.078 . . . . 0.0 110.323 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . 0.461 HG23 ' O ' ' A' ' 39' ' ' VAL . 37.6 t -62.51 -42.88 97.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 109.299 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -54.26 -42.04 69.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.416 1.072 . . . . 0.0 110.972 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.2 mttm -79.54 -23.38 42.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.327 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -76.79 -51.45 11.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.139 . . . . 0.0 109.276 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 7.0 t0 -85.5 51.55 2.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.381 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -101.83 79.49 1.92 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 109.231 -179.898 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 19.4 t-20 -169.79 -41.87 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 109.284 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . 0.5 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . -149.83 -87.64 0.06 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.513 1.133 . . . . 0.0 111.051 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . 0.5 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 1.4 m-20 156.15 70.44 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 0.744 . . . . 0.0 109.302 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -120.48 -147.81 7.93 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.463 1.102 . . . . 0.0 111.022 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' TYR . . . . . 0.591 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.3 OUTLIER -127.82 167.11 17.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.401 0.706 . . . . 0.0 110.981 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.607 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -98.65 103.08 14.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.299 179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.613 HG22 ' CG ' ' A' ' 21' ' ' LYS . 2.6 p -94.65 136.85 34.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 110.376 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.684 ' H ' HD12 ' A' ' 56' ' ' LEU . 5.3 mp -38.59 -48.13 1.4 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.299 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.505 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 11.1 pt-20 -54.5 -46.62 73.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 110.272 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.486 ' N ' ' O ' ' A' ' 55' ' ' THR . 2.6 mm-40 -75.17 -43.04 54.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 110.297 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.536 ' CE2' HG21 ' A' ' 54' ' ' ILE . 0.1 OUTLIER -47.74 -41.81 23.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.53 1.144 . . . . 0.0 110.983 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 2.9 mt -80.47 -51.56 8.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.413 1.071 . . . . 0.0 109.237 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 12.2 mt-10 -50.89 -38.3 48.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.429 1.081 . . . . 0.0 110.331 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 5.7 t80 -80.03 -38.97 30.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 111.042 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 1.3 m -65.56 -53.51 41.05 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.024 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 3.5 tp . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.433 1.083 . . . . 0.0 109.278 -179.992 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . 0.52 ' O ' HG22 ' A' ' 5' ' ' ILE . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.011 -0.366 . . . . 0.0 110.011 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . 0.466 ' O ' ' CB ' ' A' ' 3' ' ' ASP . 5.6 t0 76.53 -56.03 0.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.152 . . . . 0.0 109.294 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.466 ' CB ' ' O ' ' A' ' 2' ' ' ASP . 0.4 OUTLIER 158.38 -27.21 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 1.143 . . . . 0.0 109.333 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.508 ' HE2' HD22 ' A' ' 7' ' ' LEU . 1.3 tptm -162.86 28.31 0.1 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.559 1.162 . . . . 0.0 109.286 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.748 ' O ' HD13 ' A' ' 5' ' ' ILE . 0.2 OUTLIER -69.03 -30.09 45.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.569 1.168 . . . . 0.0 109.33 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -69.94 -64.06 3.07 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.476 1.11 . . . . 0.0 111.04 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.508 HD22 ' HE2' ' A' ' 4' ' ' LYS . 1.1 mp -53.34 -40.64 65.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.412 0.713 . . . . 0.0 109.289 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.73 ' HG3' HD21 ' A' ' 56' ' ' LEU . 0.1 OUTLIER -61.28 -44.44 97.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.11 . . . . 0.0 109.265 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.743 HG23 ' O ' ' A' ' 5' ' ' ILE . 3.4 t -55.18 -54.55 23.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.254 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.483 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.0 OUTLIER -61.12 -52.37 65.16 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 109.337 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . 0.867 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -54.25 -59.87 4.09 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.441 1.088 . . . . 0.0 111.013 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.434 ' C ' ' CD ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -53.58 -31.46 46.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.14 . . . . 0.0 109.327 -179.966 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.551 HD23 ' C ' ' A' ' 13' ' ' LEU . 6.3 tt -80.28 -28.16 38.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 109.318 179.944 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . 0.621 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 0.2 OUTLIER -72.84 -53.67 10.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.955 -179.98 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 19.7 t0 -52.16 94.06 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.437 1.086 . . . . 0.0 109.269 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.442 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 12.6 p -112.44 -29.99 2.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . 0.438 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 18.0 t70 -40.05 -49.03 2.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.092 . . . . 0.0 109.338 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 108.54 50.42 0.75 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.554 1.159 . . . . 0.0 111.071 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -121.41 -43.16 2.41 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.452 0.737 . . . . 0.0 109.302 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 112.47 -29.26 8.39 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.498 1.123 . . . . 0.0 110.971 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.529 ' HB3' ' CD1' ' A' ' 53' ' ' TYR . 0.0 OUTLIER -97.12 152.96 18.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 0.777 . . . . 0.0 109.306 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.867 HD22 ' CD1' ' A' ' 11' ' ' TYR . 8.4 tp -95.53 91.65 6.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.434 1.084 . . . . 0.0 109.278 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.68 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.0 OUTLIER -91.27 162.41 14.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.13 . . . . 0.0 110.431 179.95 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.442 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.3 tttt -60.55 -60.48 3.74 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.435 1.085 . . . . 0.0 109.314 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -40.57 -57.21 1.9 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.287 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.442 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 73.6 tt0 -62.13 -32.63 73.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.312 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.744 HG12 ' N ' ' A' ' 28' ' ' THR . 0.9 OUTLIER -69.46 -70.24 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.229 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . 0.744 ' N ' HG12 ' A' ' 27' ' ' VAL . 1.4 m -41.66 -36.43 0.96 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 110.442 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 1.4 t -63.9 -57.17 10.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 109.997 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.523 ' CE2' ' HA ' ' A' ' 14' ' ' MET . 1.1 t80 -72.68 -32.52 65.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.541 1.151 . . . . 0.0 111.044 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . 0.957 ' CD2' HG21 ' A' ' 39' ' ' VAL . 19.5 m-85 -79.91 -18.94 49.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 0.0 110.978 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.51 ' CG ' ' O ' ' A' ' 28' ' ' THR . 0.1 OUTLIER -55.49 -20.26 12.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 4.9 mtpm? -90.81 -16.98 27.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.533 1.146 . . . . 0.0 109.294 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 31' ' ' PHE . 27.0 m170 -104.5 -129.04 0.25 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.495 1.122 . . . . 0.0 109.596 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.484 ' O ' HG23 ' A' ' 39' ' ' VAL . . . -110.78 45.55 1.3 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.484 1.115 . . . . 0.0 110.966 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' ILE . . . . . 0.787 HD13 ' O ' ' A' ' 36' ' ' ILE . 0.0 OUTLIER -34.97 -34.97 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.531 0.783 . . . . 0.0 109.325 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.482 ' N ' ' O ' ' A' ' 35' ' ' GLY . 10.9 mt-10 -48.83 -70.9 0.08 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 110.245 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.6 pttt -54.12 -39.81 66.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.11 . . . . 0.0 109.293 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.957 HG21 ' CD2' ' A' ' 31' ' ' PHE . 10.9 t -61.19 -38.74 80.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.231 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.546 ' N ' ' O ' ' A' ' 36' ' ' ILE . . . -60.05 -47.89 84.0 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.525 1.14 . . . . 0.0 109.292 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 10.0 tt0 -65.8 -47.5 74.9 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.437 1.086 . . . . 0.0 110.295 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 13.6 tt0 -63.14 -47.92 80.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.423 1.077 . . . . 0.0 110.29 -179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . 0.479 ' HA ' ' HB3' ' A' ' 46' ' ' ALA . 40.8 t -65.2 -34.08 68.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.504 ' O ' ' HB2' ' A' ' 48' ' ' ALA . 0.8 OUTLIER -60.26 -46.35 90.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 110.969 -179.961 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 2.6 mttt -80.14 -20.13 45.66 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.479 ' HB3' ' HA ' ' A' ' 43' ' ' VAL . . . -77.89 -52.4 8.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.574 1.171 . . . . 0.0 109.264 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 39.4 t0 -104.8 61.27 0.7 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.504 ' HB2' ' O ' ' A' ' 44' ' ' MET . . . -103.38 -41.11 6.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.34 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -52.87 -21.02 3.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.316 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -155.29 -119.48 0.67 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.527 1.142 . . . . 0.0 110.96 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 29.7 p30 173.38 60.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 0.782 . . . . 0.0 109.298 179.928 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -113.47 -148.92 10.22 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' TYR . . . . . 0.68 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.2 OUTLIER -124.34 167.39 14.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 0.759 . . . . 0.0 110.976 -179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.611 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -98.45 103.42 14.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 0.0 109.308 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.521 HG22 ' CG ' ' A' ' 21' ' ' LYS . 2.6 p -94.37 136.21 34.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 0.0 110.457 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.73 HD21 ' HG3' ' A' ' 8' ' ' LYS . 0.3 OUTLIER -40.23 -45.67 2.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.562 1.163 . . . . 0.0 109.275 -179.967 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.503 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 14.9 pt-20 -56.27 -45.17 80.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.296 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.473 ' N ' ' O ' ' A' ' 55' ' ' THR . 1.0 OUTLIER -78.48 -41.18 33.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.133 . . . . 0.0 110.376 179.949 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.435 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.3 OUTLIER -57.22 -35.87 70.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 110.954 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -80.64 -51.65 8.48 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.1 . . . . 0.0 109.283 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -48.36 -38.53 19.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.133 . . . . 0.0 110.305 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -77.8 -28.35 50.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.119 . . . . 0.0 110.962 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -72.29 -23.78 61.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.545 1.153 . . . . 0.0 109.995 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 8.5 tp . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.445 1.091 . . . . 0.0 109.233 -179.954 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 52.9 p . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.04 -0.356 . . . . 0.0 110.04 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . 0.566 ' O ' HG22 ' A' ' 5' ' ' ILE . 0.6 OUTLIER -60.14 -39.53 86.66 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.559 1.162 . . . . 0.0 109.297 -179.961 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.414 ' O ' ' HB2' ' A' ' 4' ' ' LYS . 5.8 m-20 -74.66 51.76 0.49 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 6' ' ' GLY . 0.0 OUTLIER 178.14 -35.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.321 -179.977 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.97 ' O ' HG23 ' A' ' 9' ' ' VAL . 0.0 OUTLIER -39.19 -31.11 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.163 . . . . 0.0 109.289 -179.951 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.434 ' N ' ' O ' ' A' ' 4' ' ' LYS . . . -71.18 -67.98 1.74 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.482 1.114 . . . . 0.0 110.998 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mp -47.43 -34.77 7.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 0.795 . . . . 0.0 109.343 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.571 ' HE3' HD12 ' A' ' 60' ' ' LEU . 0.6 OUTLIER -69.41 -44.19 71.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.274 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.97 HG23 ' O ' ' A' ' 5' ' ' ILE . 17.8 t -52.89 -52.28 29.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 0.0 109.259 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.428 ' O ' ' N ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -59.16 -68.39 0.28 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 -179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . 0.837 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -44.15 -48.73 9.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 111.014 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.05 -36.24 70.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 109.332 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.428 ' N ' ' O ' ' A' ' 10' ' ' LEU . 0.3 OUTLIER -80.05 -24.13 40.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.315 179.953 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . 0.546 ' HG2' ' CE2' ' A' ' 30' ' ' PHE . 20.0 mtt -76.5 -40.1 51.16 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.587 1.18 . . . . 0.0 110.979 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.411 ' C ' ' O ' ' A' ' 14' ' ' MET . 3.2 t70 -39.46 97.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 109.301 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.499 HG12 ' O ' ' A' ' 14' ' ' MET . 3.3 p -127.58 93.53 2.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.239 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 18.6 m-20 -174.78 -61.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.291 179.919 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 133.47 67.79 0.08 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.496 1.123 . . . . 0.0 111.023 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -163.15 -49.48 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 0.758 . . . . 0.0 109.277 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 105.24 -2.49 40.37 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.494 1.121 . . . . 0.0 110.954 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.713 ' CB ' HG22 ' A' ' 55' ' ' THR . 2.5 pttt -97.17 148.14 23.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 0.764 . . . . 0.0 109.357 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.837 HD22 ' CD1' ' A' ' 11' ' ' TYR . 7.6 tp -95.5 92.62 6.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 109.329 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.642 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.8 OUTLIER -93.12 162.95 13.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.465 1.103 . . . . 0.0 110.39 -179.967 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -56.08 -66.34 0.45 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.261 -179.971 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -40.34 -52.18 2.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 110.27 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.452 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 36.3 tt0 -63.46 -35.78 81.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 110.356 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.576 HG12 ' N ' ' A' ' 28' ' ' THR . 2.2 t -69.79 -71.18 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 109.289 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . 0.754 HG23 HG12 ' A' ' 36' ' ' ILE . 6.2 m -46.35 -30.49 2.12 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.479 1.112 . . . . 0.0 110.352 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 5.6 m -66.74 -54.4 23.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.02 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.546 ' CE2' ' HG2' ' A' ' 14' ' ' MET . 13.1 t80 -77.41 -31.15 53.9 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.513 1.133 . . . . 0.0 110.987 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . 0.7 ' CE2' HG11 ' A' ' 39' ' ' VAL . 5.4 m-85 -80.41 -18.66 48.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.091 . . . . 0.0 110.912 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.44 ' CB ' ' O ' ' A' ' 28' ' ' THR . 1.1 mtpt -49.43 -23.87 1.73 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.423 1.077 . . . . 0.0 109.277 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 34.1 mtpt -82.22 -35.35 28.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.316 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.467 ' N ' ' O ' ' A' ' 31' ' ' PHE . 95.1 m-70 -87.58 -128.38 0.05 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.505 1.128 . . . . 0.0 109.603 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.531 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -120.41 48.16 0.97 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.538 1.149 . . . . 0.0 110.969 -179.935 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' ILE . . . . . 0.754 HG12 HG23 ' A' ' 28' ' ' THR . 0.3 OUTLIER -29.74 -47.22 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.503 0.766 . . . . 0.0 109.298 179.942 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.873 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 2.6 mt-10 -34.67 -66.36 0.18 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.455 1.097 . . . . 0.0 110.362 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 26.9 tttt -48.76 -68.63 0.16 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.7 HG11 ' CE2' ' A' ' 31' ' ' PHE . 42.6 t -44.83 -30.86 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.565 1.165 . . . . 0.0 109.293 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.873 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -60.34 -51.96 67.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.563 1.164 . . . . 0.0 109.341 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 16.2 tt0 -60.83 -47.69 85.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.436 1.085 . . . . 0.0 110.316 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 7.5 tp60 -62.63 -45.1 94.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.147 . . . . 0.0 110.363 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 11.2 t -65.67 -34.13 68.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.56 1.163 . . . . 0.0 109.313 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.701 ' O ' ' HB2' ' A' ' 48' ' ' ALA . 0.1 OUTLIER -62.94 -43.72 98.02 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.449 1.093 . . . . 0.0 111.041 -179.974 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 3.3 mttm -78.08 -23.02 48.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 179.935 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -79.95 -49.73 11.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.432 1.083 . . . . 0.0 109.273 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . 0.443 ' OD2' ' N ' ' A' ' 52' ' ' GLY . 59.0 t0 -107.23 58.9 0.62 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.701 ' HB2' ' O ' ' A' ' 44' ' ' MET . . . -100.36 -41.41 7.05 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -54.0 -20.03 5.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.277 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -153.24 -124.23 0.99 Allowed Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.425 1.078 . . . . 0.0 110.978 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 7.0 t70 177.83 57.1 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.591 0.818 . . . . 0.0 109.263 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . 0.443 ' N ' ' OD2' ' A' ' 47' ' ' ASP . . . -105.73 -147.92 16.05 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.47 1.106 . . . . 0.0 110.983 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' TYR . . . . . 0.642 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.2 OUTLIER -125.41 167.7 14.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 0.767 . . . . 0.0 110.995 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.633 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -98.16 101.85 12.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 0.0 109.28 -179.943 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.713 HG22 ' CB ' ' A' ' 21' ' ' LYS . 26.1 p -96.47 135.96 37.63 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 0.0 110.382 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.431 ' C ' ' O ' ' A' ' 55' ' ' THR . 1.1 tt -37.92 -43.37 0.69 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.424 ' HG2' ' OG1' ' A' ' 55' ' ' THR . 14.4 pt-20 -57.66 -49.43 76.52 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.562 1.163 . . . . 0.0 110.284 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.489 ' N ' ' O ' ' A' ' 55' ' ' THR . 2.9 tt0 -76.51 -45.56 30.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 110.3 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.493 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.5 OUTLIER -48.48 -42.02 31.54 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.539 1.149 . . . . 0.0 110.999 -179.941 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.571 HD12 ' HE3' ' A' ' 8' ' ' LYS . 3.8 tt -79.54 -62.87 1.56 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 109.256 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -46.07 -28.64 1.24 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.292 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' PHE . . . . . 0.482 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 42.3 t80 -79.98 -34.09 38.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.126 . . . . 0.0 111.022 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . 0.453 ' N ' ' O ' ' A' ' 60' ' ' LEU . 36.3 t -71.75 -49.95 34.4 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.476 1.11 . . . . 0.0 109.974 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.47 1.106 . . . . 0.0 109.364 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 28.9 t . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.013 -0.366 . . . . 0.0 110.013 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -56.17 -35.27 67.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.346 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.51 ' O ' ' CD ' ' A' ' 4' ' ' LYS . 5.5 t0 -76.15 52.5 0.74 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 109.276 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.51 ' CD ' ' O ' ' A' ' 3' ' ' ASP . 4.1 tptt 173.59 -32.96 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.41 1.069 . . . . 0.0 109.318 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.947 ' O ' HG23 ' A' ' 9' ' ' VAL . 0.1 OUTLIER -40.56 -35.02 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 109.341 179.965 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -70.38 -62.67 3.57 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.543 1.152 . . . . 0.0 111.038 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mp -52.96 -33.6 51.89 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.448 0.734 . . . . 0.0 109.336 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.14 -41.08 74.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.947 HG23 ' O ' ' A' ' 5' ' ' ILE . 21.7 t -56.17 -52.18 54.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 109.325 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.473 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.2 OUTLIER -62.43 -50.33 71.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.286 -179.977 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . 0.865 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -56.45 -53.33 58.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 110.987 -179.966 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.32 -33.99 66.12 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.122 . . . . 0.0 109.255 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.414 HD23 ' O ' ' A' ' 13' ' ' LEU . 1.7 tt -80.02 -28.42 39.39 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . 0.536 ' O ' ' CE2' ' A' ' 30' ' ' PHE . 20.0 mtt -70.11 -49.29 52.23 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.486 1.116 . . . . 0.0 110.954 -179.937 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.403 ' HA ' ' OE2' ' A' ' 26' ' ' GLU . 7.5 t0 -48.12 93.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.413 1.071 . . . . 0.0 109.305 -179.927 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.472 ' N ' ' O ' ' A' ' 14' ' ' MET . 11.2 p -115.95 -35.37 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 109.32 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . 0.406 ' C ' ' O ' ' A' ' 16' ' ' VAL . 5.6 t0 -39.95 -48.07 2.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.122 . . . . 0.0 109.345 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 112.63 89.59 1.83 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.535 1.147 . . . . 0.0 111.011 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 7.3 m-20 -168.01 -48.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 0.785 . . . . 0.0 109.329 -179.929 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 111.5 -22.01 20.59 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.487 1.117 . . . . 0.0 111.093 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.587 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.2 OUTLIER -97.23 152.68 18.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 0.783 . . . . 0.0 109.315 179.961 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.865 HD22 ' CD1' ' A' ' 11' ' ' TYR . 7.4 tp -95.36 92.65 6.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.71 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.9 OUTLIER -91.81 162.79 14.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.14 . . . . 0.0 110.395 179.971 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.1 OUTLIER -59.24 -63.19 1.39 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.288 -179.968 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -40.38 -56.16 2.07 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.418 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 62.0 tt0 -60.97 -34.07 74.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.281 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.724 HG12 ' N ' ' A' ' 28' ' ' THR . 0.9 OUTLIER -71.33 -71.22 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.524 1.14 . . . . 0.0 109.315 -179.991 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . 0.724 ' N ' HG12 ' A' ' 27' ' ' VAL . 4.4 m -38.11 -39.13 0.38 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 110.356 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -64.45 -65.31 0.69 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 109.955 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.536 ' CE2' ' O ' ' A' ' 14' ' ' MET . 0.7 OUTLIER -60.74 -33.22 72.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.452 1.095 . . . . 0.0 110.978 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . 0.754 ' CD2' HG21 ' A' ' 39' ' ' VAL . 24.1 m-85 -81.23 -19.51 43.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 111.0 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.477 ' N ' ' O ' ' A' ' 28' ' ' THR . 0.0 OUTLIER -40.02 -31.42 0.12 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.556 1.16 . . . . 0.0 109.307 -179.946 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.48 ' HE2' ' CD2' ' A' ' 34' ' ' HIS . 2.0 ptmt -88.77 -45.23 9.94 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.411 1.069 . . . . 0.0 109.294 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.48 ' CD2' ' HE2' ' A' ' 33' ' ' LYS . 30.5 m170 -61.42 -122.46 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.606 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.6 ' O ' HG23 ' A' ' 39' ' ' VAL . . . -117.94 45.47 1.26 Allowed Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.522 1.139 . . . . 0.0 111.004 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' ILE . . . . . 0.786 ' C ' HD13 ' A' ' 36' ' ' ILE . 0.0 OUTLIER -35.53 -33.95 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.462 0.742 . . . . 0.0 109.273 -179.942 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.486 ' N ' ' O ' ' A' ' 35' ' ' GLY . 9.3 mt-10 -65.67 -71.16 0.2 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 0.0 110.27 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.72 -34.21 64.92 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.114 . . . . 0.0 109.328 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.754 HG21 ' CD2' ' A' ' 31' ' ' PHE . 28.5 t -72.18 -37.74 60.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.087 . . . . 0.0 109.315 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.678 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -57.44 -42.59 82.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.265 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -70.22 -48.8 55.48 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 110.36 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 23.8 mm-40 -62.57 -37.74 87.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.297 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . 0.441 HG23 ' O ' ' A' ' 39' ' ' VAL . 16.0 t -67.79 -47.39 79.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 2.1 ttm -56.54 -38.47 71.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 110.994 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.2 mtmm -80.16 -23.74 40.88 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.324 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -78.07 -48.84 15.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.307 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 5.2 t0 -86.35 48.04 1.56 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.516 1.135 . . . . 0.0 109.261 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -98.76 81.44 2.66 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.533 1.146 . . . . 0.0 109.302 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 2.2 t30 -171.26 -41.11 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 109.281 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . 0.441 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . -158.0 -87.46 0.06 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.453 1.096 . . . . 0.0 110.993 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . 0.441 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 0.1 OUTLIER 161.08 75.96 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.505 0.767 . . . . 0.0 109.261 -179.939 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -124.53 -146.13 6.81 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.443 1.089 . . . . 0.0 111.013 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' TYR . . . . . 0.71 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.1 OUTLIER -132.97 168.12 19.03 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.506 0.768 . . . . 0.0 110.991 -179.996 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.615 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -97.96 103.31 14.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.472 1.108 . . . . 0.0 109.378 179.955 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.587 HG22 ' HB3' ' A' ' 21' ' ' LYS . 2.3 p -94.64 134.24 37.43 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.525 1.141 . . . . 0.0 110.404 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.507 ' O ' HD12 ' A' ' 60' ' ' LEU . 0.3 OUTLIER -38.74 -46.98 1.32 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.105 . . . . 0.0 109.361 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.482 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 13.5 pt-20 -54.95 -46.58 75.03 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.47 1.106 . . . . 0.0 110.318 179.928 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.493 ' N ' ' O ' ' A' ' 55' ' ' THR . 23.7 tt0 -75.82 -40.09 55.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.415 1.072 . . . . 0.0 110.281 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.421 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.2 OUTLIER -52.05 -43.66 63.9 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.598 1.186 . . . . 0.0 110.993 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.507 HD12 ' O ' ' A' ' 56' ' ' LEU . 1.6 mt -80.22 -58.18 3.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.583 1.177 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 3.4 tp10 -46.83 -37.22 8.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 110.286 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' PHE . . . . . 0.454 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 64.6 t80 -66.97 -31.6 72.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.543 1.152 . . . . 0.0 110.958 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . 0.434 ' N ' ' O ' ' A' ' 60' ' ' LEU . 9.8 m -80.33 -35.49 35.51 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.474 1.108 . . . . 0.0 110.031 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 1.2 tt . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.322 179.983 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . 0.432 ' C ' ' N ' ' A' ' 3' ' ' ASP . 26.9 t . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.994 -0.373 . . . . 0.0 109.994 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 10.9 m-20 -43.73 -27.42 0.32 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.555 1.159 . . . . 0.0 109.331 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.432 ' N ' ' C ' ' A' ' 1' ' ' SER . 7.6 m-20 -44.04 -38.68 3.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.55 1.156 . . . . 0.0 109.257 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.492 ' O ' ' CB ' ' A' ' 8' ' ' LYS . 0.8 OUTLIER -160.27 30.88 0.17 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 109.236 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.762 ' O ' HG23 ' A' ' 9' ' ' VAL . 0.1 OUTLIER -62.93 -28.94 45.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 109.279 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -69.7 -70.48 1.16 Allowed Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.494 1.122 . . . . 0.0 111.02 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.474 ' HB2' ' CD ' ' A' ' 4' ' ' LYS . 1.0 OUTLIER -54.02 -39.43 66.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 0.76 . . . . 0.0 109.312 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.492 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.0 OUTLIER -60.08 -48.38 81.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 0.0 109.257 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.762 HG23 ' O ' ' A' ' 5' ' ' ILE . 2.8 t -52.56 -54.62 14.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.155 . . . . 0.0 109.291 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.43 ' O ' ' N ' ' A' ' 13' ' ' LEU . 1.7 mp -56.53 -64.97 0.69 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 109.341 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . 0.973 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -43.84 -50.6 7.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.996 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.508 ' C ' ' CD ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -59.31 -34.09 71.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.535 1.147 . . . . 0.0 109.273 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.43 ' N ' ' O ' ' A' ' 10' ' ' LEU . 0.1 OUTLIER -71.89 -69.73 0.37 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.511 1.132 . . . . 0.0 109.31 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . 0.825 ' O ' HG23 ' A' ' 16' ' ' VAL . 21.4 ptp -48.98 -43.64 40.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 111.037 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 32.2 t0 -41.6 96.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.356 179.939 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.825 HG23 ' O ' ' A' ' 14' ' ' MET . 36.9 t -110.77 -68.99 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.515 1.135 . . . . 0.0 109.361 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . 0.43 ' O ' ' CG ' ' A' ' 19' ' ' ASP . 0.0 OUTLIER -47.43 -61.22 2.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 179.975 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.411 ' N ' ' OD1' ' A' ' 17' ' ' ASP . . . -57.27 -34.55 67.77 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.476 1.11 . . . . 0.0 111.031 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' ASP . . . . . 0.43 ' CG ' ' O ' ' A' ' 17' ' ' ASP . 0.0 OUTLIER 48.51 24.21 0.72 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 0.766 . . . . 0.0 109.261 179.962 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -176.16 -66.49 0.06 OUTLIER Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.544 1.153 . . . . 0.0 110.958 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.756 ' CB ' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -96.96 151.42 19.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 0.775 . . . . 0.0 109.299 179.974 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.973 HD22 ' CD1' ' A' ' 11' ' ' TYR . 6.5 tp -95.46 92.62 6.76 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 0.0 109.335 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.671 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.3 p -91.9 162.23 14.5 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.139 . . . . 0.0 110.388 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.419 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -55.33 -66.84 0.34 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.267 179.955 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 10.0 tt0 -39.95 -49.27 2.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.251 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.48 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 5.6 tt0 -62.05 -42.13 98.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.096 . . . . 0.0 110.324 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.707 HG13 ' CD2' ' A' ' 31' ' ' PHE . 1.0 OUTLIER -65.71 -70.83 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.261 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . 0.776 HG23 ' CG1' ' A' ' 36' ' ' ILE . 43.9 m -44.12 -32.17 1.14 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.487 1.117 . . . . 0.0 110.417 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 13.9 t -65.81 -56.19 13.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 0.0 109.981 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.539 ' CD1' ' HB2' ' A' ' 14' ' ' MET . 6.4 t80 -75.84 -33.86 60.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 110.961 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . 0.887 ' CD1' HG21 ' A' ' 39' ' ' VAL . 28.3 m-85 -80.04 -19.71 47.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.945 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 28' ' ' THR . 1.4 mttp -40.79 -29.55 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.586 1.179 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.446 ' N ' ' C ' ' A' ' 31' ' ' PHE . 0.5 OUTLIER -92.64 -41.5 10.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 109.347 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.464 ' N ' ' O ' ' A' ' 31' ' ' PHE . 8.2 m170 -66.15 -126.78 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.534 1.146 . . . . 0.0 109.66 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.476 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -108.42 43.16 1.76 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.434 1.084 . . . . 0.0 111.042 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' ILE . . . . . 0.776 ' CG1' HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -35.67 -33.96 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.512 0.771 . . . . 0.0 109.344 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.476 ' N ' ' O ' ' A' ' 35' ' ' GLY . 4.7 mt-10 -65.46 -70.78 0.22 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.59 1.181 . . . . 0.0 110.289 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 12.7 tptt -56.86 -34.21 67.59 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.537 1.148 . . . . 0.0 109.324 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.887 HG21 ' CD1' ' A' ' 31' ' ' PHE . 66.2 t -69.86 -44.24 79.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.592 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -54.08 -39.22 66.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 12.4 tt0 -71.02 -47.58 57.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 110.308 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 4.4 mm100 -63.42 -48.92 75.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 0.0 110.289 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . 0.77 HG13 ' O ' ' A' ' 39' ' ' VAL . 8.5 m -62.55 -35.49 70.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.378 1.049 . . . . 0.0 109.303 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 6.4 mtt -61.68 -43.67 98.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 0.0 111.006 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 13.0 mttm -78.71 -20.2 50.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.251 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -77.98 -51.83 9.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.086 . . . . 0.0 109.343 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 5.0 t0 -84.41 51.63 2.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.266 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -89.14 47.31 1.48 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.39 1.057 . . . . 0.0 109.302 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 7.0 t-20 -119.03 -40.43 2.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.362 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . 0.402 ' C ' ' OD1' ' A' ' 51' ' ' ASP . . . 172.76 -58.39 0.15 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.498 1.124 . . . . 0.0 110.996 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . 0.402 ' OD1' ' C ' ' A' ' 50' ' ' GLY . 3.5 p-10 165.85 67.34 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 0.754 . . . . 0.0 109.295 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -111.77 -144.1 9.42 Favored Glycine 0 CA--C 1.529 0.926 0 O-C-N 124.476 1.11 . . . . 0.0 110.976 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' TYR . . . . . 0.671 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.3 OUTLIER -145.31 166.81 24.47 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.465 0.744 . . . . 0.0 110.97 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.635 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.8 OUTLIER -98.87 101.94 12.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.562 1.164 . . . . 0.0 109.273 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.756 HG22 ' CB ' ' A' ' 21' ' ' LYS . 22.2 p -96.11 144.09 26.66 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.494 1.121 . . . . 0.0 110.426 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -41.0 -40.9 1.53 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 -179.902 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.443 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 13.4 pt-20 -63.87 -45.1 90.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.114 . . . . 0.0 110.249 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.477 ' N ' ' O ' ' A' ' 55' ' ' THR . 11.8 tt0 -75.29 -32.02 60.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.152 . . . . 0.0 110.274 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.464 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.2 OUTLIER -64.78 -38.3 90.53 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.533 1.146 . . . . 0.0 110.979 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 4.8 mt -80.42 -38.57 29.92 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -59.61 -36.11 75.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 110.323 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -80.32 -41.33 25.03 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 111.034 179.937 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 78.6 p -62.91 -25.22 68.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 110.014 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.456 1.098 . . . . 0.0 109.337 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . 0.667 ' HB2' HD11 ' A' ' 60' ' ' LEU . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.009 -0.367 . . . . 0.0 110.009 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . 0.449 ' HA ' ' CG2' ' A' ' 5' ' ' ILE . 49.3 m-20 -40.26 -29.07 0.07 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 109.295 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.452 ' N ' ' C ' ' A' ' 1' ' ' SER . 0.7 OUTLIER -47.4 -57.72 4.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.408 1.068 . . . . 0.0 109.272 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.9 ttpt -129.98 30.77 4.78 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.523 1.139 . . . . 0.0 109.283 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 1.021 ' O ' HG23 ' A' ' 9' ' ' VAL . 0.2 OUTLIER -64.1 -36.18 76.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 109.287 -179.967 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -61.15 -61.42 6.95 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.438 1.086 . . . . 0.0 111.011 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.408 ' O ' ' HB3' ' A' ' 11' ' ' TYR . 1.1 mp -55.42 -36.44 66.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 0.76 . . . . 0.0 109.249 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 14.3 ttmt -65.54 -38.43 89.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 1.021 HG23 ' O ' ' A' ' 5' ' ' ILE . 74.5 t -60.07 -58.93 5.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.581 1.176 . . . . 0.0 109.216 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -51.84 -57.39 9.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . 1.055 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -55.11 -49.28 72.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 110.998 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.93 -34.42 67.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.465 1.103 . . . . 0.0 109.353 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -80.81 -25.59 37.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.541 1.151 . . . . 0.0 109.342 179.928 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . 0.546 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 0.3 OUTLIER -72.03 -45.83 59.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.46 1.1 . . . . 0.0 110.972 179.956 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.414 ' HA ' ' OE2' ' A' ' 26' ' ' GLU . 6.3 t70 -48.21 94.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.437 1.085 . . . . 0.0 109.25 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.463 ' N ' ' O ' ' A' ' 14' ' ' MET . 3.7 t -111.95 -26.67 3.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.434 1.084 . . . . 0.0 109.257 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . 0.435 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 14.1 t0 -41.09 -81.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.279 -179.915 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 149.58 68.55 0.01 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.518 1.136 . . . . 0.0 110.985 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' ASP . . . . . 0.414 ' CB ' ' HE2' ' A' ' 21' ' ' LYS . 0.1 OUTLIER -161.78 -44.24 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 0.764 . . . . 0.0 109.339 179.962 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 110.64 -7.56 29.95 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.496 1.123 . . . . 0.0 110.973 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.722 ' CB ' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.51 148.8 22.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 0.77 . . . . 0.0 109.346 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 1.055 HD22 ' CD1' ' A' ' 11' ' ' TYR . 6.0 tp -95.85 91.37 6.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.63 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.7 OUTLIER -93.03 162.08 14.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 110.389 -179.962 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.456 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.0 OUTLIER -56.89 -66.22 0.48 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.234 -179.95 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 11.3 tt0 -39.95 -51.45 2.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.435 ' OE2' ' N ' ' A' ' 17' ' ' ASP . 68.4 tt0 -64.52 -37.31 87.11 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.512 1.132 . . . . 0.0 110.271 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.724 HG12 ' N ' ' A' ' 28' ' ' THR . 0.9 OUTLIER -70.32 -70.7 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.099 . . . . 0.0 109.319 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . 0.724 ' N ' HG12 ' A' ' 27' ' ' VAL . 1.2 m -41.86 -38.55 1.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.594 1.184 . . . . 0.0 110.381 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 21.4 t -61.87 -57.39 11.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 110.037 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.493 ' CD1' ' HG3' ' A' ' 14' ' ' MET . 2.9 t80 -71.34 -33.52 69.68 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 110.941 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . 0.918 ' CE2' HG21 ' A' ' 39' ' ' VAL . 17.4 m-85 -77.73 -18.64 56.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 110.953 -179.949 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.457 ' N ' ' O ' ' A' ' 28' ' ' THR . 3.6 ttmt -48.94 -33.32 10.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 17.9 mttt -70.42 -33.89 71.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.448 1.092 . . . . 0.0 109.319 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.463 ' N ' ' O ' ' A' ' 31' ' ' PHE . 15.6 m170 -89.36 -137.32 0.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.448 1.093 . . . . 0.0 109.583 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.541 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -112.66 48.6 0.92 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.481 1.113 . . . . 0.0 110.97 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' ILE . . . . . 0.541 ' C ' ' O ' ' A' ' 35' ' ' GLY . 2.0 tp -29.18 -45.4 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.565 0.803 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.799 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 42.3 mt-10 -30.88 -70.38 0.06 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.501 1.125 . . . . 0.0 110.292 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.439 ' O ' ' N ' ' A' ' 41' ' ' GLU . 0.0 OUTLIER -52.06 -67.14 0.28 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.517 1.135 . . . . 0.0 109.284 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.918 HG21 ' CE2' ' A' ' 31' ' ' PHE . 25.1 t -41.12 -33.9 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.555 0 O-C-N 124.522 1.139 . . . . 0.0 109.342 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.799 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -61.24 -52.11 66.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.452 1.095 . . . . 0.0 109.318 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . 0.439 ' N ' ' O ' ' A' ' 38' ' ' LYS . 6.3 tt0 -58.11 -45.93 86.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 0.0 110.303 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . 0.422 ' O ' ' HB2' ' A' ' 46' ' ' ALA . 2.2 mt-30 -69.15 -36.75 77.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 110.314 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . 0.524 HG23 ' O ' ' A' ' 39' ' ' VAL . 7.2 t -70.74 -39.12 75.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 109.29 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 5.9 ttp -63.48 -42.51 98.58 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.53 1.144 . . . . 0.0 111.045 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 13.4 mmtt -79.88 -22.46 42.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.273 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.422 ' HB2' ' O ' ' A' ' 42' ' ' GLN . . . -80.28 -50.15 10.6 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.489 1.118 . . . . 0.0 109.274 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 9.7 t0 -86.59 50.57 2.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.275 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -92.58 38.04 1.01 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -107.0 -23.73 12.23 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . 0.488 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . 159.39 -57.58 0.33 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.532 1.145 . . . . 0.0 111.02 179.93 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . 0.488 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 6.3 m-20 157.23 69.81 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.548 0.793 . . . . 0.0 109.386 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -114.72 -145.01 8.67 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.447 1.092 . . . . 0.0 110.999 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' TYR . . . . . 0.63 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.4 OUTLIER -141.97 167.4 22.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.434 0.726 . . . . 0.0 111.019 -179.976 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.628 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.8 OUTLIER -98.17 102.07 12.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 109.32 179.98 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.722 HG22 ' CB ' ' A' ' 21' ' ' LYS . 65.6 p -95.66 143.22 27.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.567 1.167 . . . . 0.0 110.406 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.435 ' C ' ' O ' ' A' ' 55' ' ' THR . 1.9 pp -37.56 -40.33 0.38 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 109.348 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.429 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 12.2 pt-20 -67.28 -51.35 53.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 110.273 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.457 ' N ' ' O ' ' A' ' 55' ' ' THR . 0.6 OUTLIER -66.8 -37.93 85.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.464 1.103 . . . . 0.0 110.269 -179.973 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.491 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.4 OUTLIER -60.5 -44.45 95.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.492 1.12 . . . . 0.0 110.959 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.667 HD11 ' HB2' ' A' ' 1' ' ' SER . 0.3 OUTLIER -68.56 -67.18 0.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.945 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -40.75 -37.33 0.74 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 110.258 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -53.85 -42.69 68.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.96 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . 0.421 ' N ' ' O ' ' A' ' 60' ' ' LEU . 70.9 p -78.68 -28.76 45.32 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 0.0 110.009 -179.925 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 4.9 tt . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 109.313 -179.999 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . 0.481 ' O ' ' N ' ' A' ' 5' ' ' ILE . 7.3 t . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.982 -0.377 . . . . 0.0 109.982 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . 0.507 ' O ' HD12 ' A' ' 5' ' ' ILE . 42.6 m-20 -47.14 -75.13 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.464 1.103 . . . . 0.0 109.284 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -62.57 -25.02 67.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.402 1.064 . . . . 0.0 109.275 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.425 ' O ' ' C ' ' A' ' 5' ' ' ILE . 0.0 OUTLIER -73.79 -11.8 60.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 109.265 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.507 HD12 ' O ' ' A' ' 2' ' ' ASP . 18.5 mt -38.89 -61.16 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.44 ' O ' ' N ' ' A' ' 9' ' ' VAL . . . -38.18 -69.49 0.35 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.58 1.175 . . . . 0.0 110.939 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.2 mp -44.0 -39.8 4.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 0.775 . . . . 0.0 109.271 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.75 -42.03 78.11 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 -179.938 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.502 HG23 ' O ' ' A' ' 5' ' ' ILE . 98.2 t -52.43 -62.17 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 O-C-N 124.466 1.104 . . . . 0.0 109.339 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.435 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.6 OUTLIER -52.97 -58.96 5.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.277 179.974 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . 0.907 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -48.99 -57.52 6.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 110.976 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.67 -31.71 38.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.594 1.184 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 6.9 tt -80.31 -29.22 38.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.452 1.095 . . . . 0.0 109.262 -179.935 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . 0.581 ' O ' HG12 ' A' ' 16' ' ' VAL . 6.7 mtt -70.22 -48.22 58.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 110.988 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.427 ' C ' ' O ' ' A' ' 14' ' ' MET . 3.3 t0 -38.23 99.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 109.302 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.581 HG12 ' O ' ' A' ' 14' ' ' MET . 2.5 p -129.06 87.16 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -168.11 -68.57 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.463 1.102 . . . . 0.0 109.411 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 142.35 46.88 0.05 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.472 1.107 . . . . 0.0 111.061 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' ASP . . . . . 0.413 ' CB ' ' HD3' ' A' ' 21' ' ' LYS . 0.2 OUTLIER -137.33 -47.04 0.57 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 0.771 . . . . 0.0 109.296 -179.951 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 102.99 0.24 48.26 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.479 1.112 . . . . 0.0 111.057 -179.902 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.687 ' CB ' HG22 ' A' ' 55' ' ' THR . 4.0 pttt -98.47 152.32 19.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 0.792 . . . . 0.0 109.344 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.907 HD22 ' CD1' ' A' ' 11' ' ' TYR . 6.5 tp -96.4 90.65 5.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.752 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.8 p -93.03 159.69 15.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.109 . . . . 0.0 110.327 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -59.54 -44.86 93.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.561 1.163 . . . . 0.0 109.339 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -52.58 -61.54 2.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.259 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 22.2 mt-10 -59.9 -30.42 69.01 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.513 1.133 . . . . 0.0 110.274 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.744 HG12 ' N ' ' A' ' 28' ' ' THR . 0.9 OUTLIER -69.28 -71.71 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.525 1.141 . . . . 0.0 109.288 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . 0.813 HG23 HG13 ' A' ' 36' ' ' ILE . 54.4 m -43.63 -32.84 1.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 110.41 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.92 -55.52 14.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 110.025 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.466 ' CD1' ' HG2' ' A' ' 14' ' ' MET . 8.3 t80 -74.54 -34.07 62.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.927 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . 0.718 ' CD1' HG21 ' A' ' 39' ' ' VAL . 28.9 m-85 -79.79 -19.3 48.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.11 . . . . 0.0 110.994 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.579 ' HA ' HG21 ' A' ' 36' ' ' ILE . 0.1 OUTLIER -42.45 -28.09 0.19 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.154 . . . . 0.0 109.304 179.946 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.44 ' N ' ' C ' ' A' ' 31' ' ' PHE . 1.7 tmtp? -91.07 -40.52 11.57 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.464 ' N ' ' O ' ' A' ' 31' ' ' PHE . 49.6 m80 -70.33 -126.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 0.0 109.659 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.47 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -109.79 43.53 1.7 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.538 1.149 . . . . 0.0 111.001 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' ILE . . . . . 0.813 HG13 HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -36.36 -33.77 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.458 0.74 . . . . 0.0 109.324 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.47 ' N ' ' O ' ' A' ' 35' ' ' GLY . 1.5 tt0 -65.43 -70.03 0.26 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 110.239 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.44 -34.48 69.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.337 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.718 HG21 ' CD1' ' A' ' 31' ' ' PHE . 73.0 t -71.45 -35.08 55.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.472 1.108 . . . . 0.0 109.308 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.681 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -61.84 -43.72 98.27 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.562 1.164 . . . . 0.0 109.336 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 38.3 tt0 -67.85 -47.22 69.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 110.342 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . 0.429 ' O ' ' HB2' ' A' ' 46' ' ' ALA . 0.4 OUTLIER -66.36 -36.8 83.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.407 1.067 . . . . 0.0 110.339 179.951 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . 0.571 HG23 ' O ' ' A' ' 39' ' ' VAL . 19.6 t -69.74 -44.38 79.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.56 1.162 . . . . 0.0 109.233 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -59.37 -40.77 87.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.559 1.162 . . . . 0.0 111.039 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 13.5 mttt -80.55 -22.61 40.63 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.52 1.137 . . . . 0.0 109.326 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.429 ' HB2' ' O ' ' A' ' 42' ' ' GLN . . . -75.55 -51.9 11.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.597 1.186 . . . . 0.0 109.306 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . 0.464 ' OD2' ' N ' ' A' ' 51' ' ' ASP . 20.0 t0 -51.76 -30.23 21.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.265 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 63.46 -79.21 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.423 1.077 . . . . 0.0 109.25 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . 0.442 ' N ' ' O ' ' A' ' 47' ' ' ASP . 1.5 t-20 -58.42 -29.41 66.08 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.566 1.166 . . . . 0.0 109.319 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 74.01 52.25 8.15 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.588 1.18 . . . . 0.0 110.985 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . 0.464 ' N ' ' OD2' ' A' ' 47' ' ' ASP . 4.4 t0 173.57 49.88 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.589 0.817 . . . . 0.0 109.282 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -159.38 145.34 11.28 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.545 1.153 . . . . 0.0 110.965 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' TYR . . . . . 0.752 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.6 OUTLIER -97.85 166.68 11.35 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.525 0.779 . . . . 0.0 110.986 -179.941 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.556 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.8 OUTLIER -101.57 107.77 22.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.518 1.136 . . . . 0.0 109.342 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.687 HG22 ' CB ' ' A' ' 21' ' ' LYS . 47.7 p -98.28 140.55 32.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 110.362 -179.913 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.406 ' C ' ' O ' ' A' ' 55' ' ' THR . 1.0 OUTLIER -39.55 -41.82 1.06 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.275 180.0 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.41 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 14.3 pt-20 -59.92 -49.65 76.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 110.346 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.443 ' N ' ' O ' ' A' ' 55' ' ' THR . 1.1 mm-40 -74.99 -45.24 43.36 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.394 1.059 . . . . 0.0 110.327 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.468 ' CD1' ' CG2' ' A' ' 54' ' ' ILE . 0.9 OUTLIER -50.35 -36.81 33.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 111.008 179.878 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.516 HD23 ' C ' ' A' ' 60' ' ' LEU . 7.6 tt -80.37 -63.3 1.44 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.562 1.164 . . . . 0.0 109.384 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -42.88 -36.56 1.54 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 110.281 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -76.63 -36.65 57.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 0.0 110.99 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . 0.452 ' N ' ' O ' ' A' ' 60' ' ' LEU . 2.2 t -57.17 -49.32 76.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.586 1.179 . . . . 0.0 110.031 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.297 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 21.2 t . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.054 -0.35 . . . . 0.0 110.054 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . 0.401 ' HA ' ' CG2' ' A' ' 5' ' ' ILE . 12.7 m-20 -68.52 -8.42 41.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 109.304 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 -83.45 -21.68 32.84 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 109.35 179.934 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.7 pttt -115.67 -10.3 11.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.275 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.743 HD13 HG23 ' A' ' 9' ' ' VAL . 0.4 OUTLIER -69.64 -27.67 34.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.435 1.085 . . . . 0.0 109.301 179.958 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -61.0 -65.6 3.2 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.509 1.131 . . . . 0.0 111.018 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.661 HD23 ' CZ ' ' A' ' 59' ' ' PHE . 2.0 tp -60.48 -49.18 78.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 0.746 . . . . 0.0 109.355 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.416 ' O ' ' CB ' ' A' ' 12' ' ' LYS . 0.1 OUTLIER -50.29 -35.09 25.79 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.46 1.1 . . . . 0.0 109.303 179.979 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.743 HG23 HD13 ' A' ' 5' ' ' ILE . 1.3 t -68.01 -63.98 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.397 1.061 . . . . 0.0 109.309 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.552 ' N ' HG12 ' A' ' 9' ' ' VAL . 0.4 OUTLIER -49.03 -55.25 12.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.295 -179.953 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . 0.84 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -54.72 -53.8 50.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.171 . . . . 0.0 110.98 -179.978 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.416 ' CB ' ' O ' ' A' ' 8' ' ' LYS . 0.0 OUTLIER -56.09 -34.97 66.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.298 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.446 ' HA ' HD13 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -80.48 -22.41 41.04 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 0.0 109.286 -179.953 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . 0.945 ' O ' HG23 ' A' ' 16' ' ' VAL . 0.0 OUTLIER -78.46 -59.92 2.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 110.979 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.507 ' OD2' ' CA ' ' A' ' 20' ' ' GLY . 34.4 t0 -48.4 95.09 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.463 1.102 . . . . 0.0 109.333 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.945 HG23 ' O ' ' A' ' 14' ' ' MET . 90.1 t -114.74 -23.86 4.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.448 1.092 . . . . 0.0 109.265 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . 0.442 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 10.8 t70 -36.87 -47.82 0.71 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 0.0 109.274 -179.95 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 110.41 43.88 1.03 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.524 1.14 . . . . 0.0 110.972 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 57.3 m-20 -121.54 -51.46 2.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 0.79 . . . . 0.0 109.314 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . 0.507 ' CA ' ' OD2' ' A' ' 15' ' ' ASP . . . 121.85 -27.76 6.11 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.555 1.159 . . . . 0.0 111.012 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.924 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.25 152.69 18.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 0.743 . . . . 0.0 109.365 179.984 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.84 HD22 ' CD1' ' A' ' 11' ' ' TYR . 8.5 tp -95.68 91.81 6.28 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.525 1.141 . . . . 0.0 109.329 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.658 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.9 OUTLIER -92.05 162.44 14.36 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.435 1.084 . . . . 0.0 110.461 179.955 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.1 ttpt -61.22 -60.83 3.14 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -40.1 -55.77 2.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 0.0 110.332 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.442 ' OE2' ' N ' ' A' ' 17' ' ' ASP . 86.2 tt0 -63.49 -33.9 76.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.157 . . . . 0.0 110.328 179.949 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.732 HG12 ' N ' ' A' ' 28' ' ' THR . 0.9 OUTLIER -68.59 -70.14 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.252 -179.951 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . 0.777 HG23 HG13 ' A' ' 36' ' ' ILE . 1.4 m -45.33 -31.75 1.74 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.096 . . . . 0.0 110.419 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 29.0 t -65.9 -52.52 49.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.06 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.46 ' CZ ' HG21 ' A' ' 16' ' ' VAL . 0.2 OUTLIER -79.81 -32.37 40.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 111.032 179.947 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . 0.701 ' CD1' HG21 ' A' ' 39' ' ' VAL . 23.0 m-85 -80.33 -19.25 46.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.469 1.106 . . . . 0.0 111.015 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.491 ' CB ' ' O ' ' A' ' 28' ' ' THR . 0.0 OUTLIER -44.4 -27.72 0.47 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 109.348 179.94 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.416 ' N ' ' C ' ' A' ' 31' ' ' PHE . 33.6 tttt -83.58 -42.1 17.14 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 1.155 . . . . 0.0 109.246 -179.92 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.474 ' N ' ' O ' ' A' ' 31' ' ' PHE . 43.5 m80 -73.42 -129.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.619 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.491 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -108.6 44.25 1.53 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.517 1.136 . . . . 0.0 110.956 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' ILE . . . . . 0.777 HG13 HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -33.71 -37.46 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.496 0.762 . . . . 0.0 109.278 -180.0 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.476 ' N ' ' O ' ' A' ' 35' ' ' GLY . 0.0 OUTLIER -48.18 -71.69 0.06 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 110.33 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.57 -56.48 20.82 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.545 1.153 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.701 HG21 ' CD1' ' A' ' 31' ' ' PHE . 39.3 t -43.01 -45.72 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.1 . . . . 0.0 109.238 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 36' ' ' ILE . . . -58.62 -47.17 85.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.275 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 5.9 tt0 -66.02 -46.44 77.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 110.303 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -63.89 -44.04 94.19 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 110.272 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 4.5 t -65.38 -39.31 84.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.127 . . . . 0.0 109.372 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -60.09 -42.27 94.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.557 1.161 . . . . 0.0 110.997 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -80.58 -19.98 44.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 109.224 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.41 ' O ' ' C ' ' A' ' 47' ' ' ASP . . . -75.21 -46.89 31.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.108 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . 0.487 ' O ' ' HB3' ' A' ' 48' ' ' ALA . 0.5 OUTLIER -39.62 -68.33 0.18 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.557 1.161 . . . . 0.0 109.289 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.487 ' HB3' ' O ' ' A' ' 47' ' ' ASP . . . 70.43 -59.56 0.52 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.511 1.132 . . . . 0.0 109.326 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . 0.444 ' C ' ' O ' ' A' ' 48' ' ' ALA . 37.1 t-20 -37.46 -54.37 1.12 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.536 1.148 . . . . 0.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 159.69 -42.05 0.46 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.572 1.17 . . . . 0.0 110.969 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 173.32 66.88 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 0.766 . . . . 0.0 109.286 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -116.89 -145.21 8.1 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.577 1.173 . . . . 0.0 111.003 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' TYR . . . . . 0.658 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.2 OUTLIER -139.9 166.79 23.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.554 0.796 . . . . 0.0 110.97 -179.935 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.628 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -98.3 102.15 13.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.461 1.101 . . . . 0.0 109.312 179.947 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.924 HG22 ' HB3' ' A' ' 21' ' ' LYS . 18.8 p -94.87 147.37 23.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.455 1.097 . . . . 0.0 110.408 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -43.12 -38.55 2.45 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 1.152 . . . . 0.0 109.294 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.47 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 13.3 pt-20 -67.27 -43.4 81.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.097 . . . . 0.0 110.315 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.496 ' O ' ' CB ' ' A' ' 62' ' ' PHE . 8.6 tt0 -75.54 -29.38 59.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 110.316 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.661 ' CZ ' HD23 ' A' ' 7' ' ' LEU . 0.1 OUTLIER -76.97 -28.7 55.22 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.479 1.112 . . . . 0.0 110.996 179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -79.86 -45.16 19.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.324 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -73.11 -29.27 62.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.433 1.083 . . . . 0.0 110.273 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' PHE . . . . . 0.496 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 1.4 t80 -61.38 -41.57 97.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 111.003 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -78.55 -35.0 46.69 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.442 1.088 . . . . 0.0 109.939 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 2.6 tp . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.546 1.154 . . . . 0.0 109.345 179.947 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . 0.443 ' C ' ' N ' ' A' ' 3' ' ' ASP . 7.1 t . . . . . 0 N--CA 1.452 -0.348 0 N-CA-C 110.029 -0.359 . . . . 0.0 110.029 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . 0.412 ' C ' ' O ' ' A' ' 1' ' ' SER . 4.6 t0 -39.92 -29.91 0.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.566 1.166 . . . . 0.0 109.289 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.443 ' N ' ' C ' ' A' ' 1' ' ' SER . 0.3 OUTLIER -45.02 -33.84 2.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 -179.992 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.448 ' HE2' HD22 ' A' ' 7' ' ' LEU . 5.0 tptt -162.75 28.88 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.31 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.823 ' O ' HG23 ' A' ' 9' ' ' VAL . 0.4 OUTLIER -60.84 -25.85 36.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.115 . . . . 0.0 109.306 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -67.55 -68.71 1.57 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.404 1.065 . . . . 0.0 110.956 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.448 HD22 ' HE2' ' A' ' 4' ' ' LYS . 1.1 tp -50.32 -36.58 32.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 0.757 . . . . 0.0 109.259 -179.953 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 9.6 ttpt -69.16 -43.43 74.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.295 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.823 HG23 ' O ' ' A' ' 5' ' ' ILE . 2.6 t -52.65 -62.67 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 109.236 -179.905 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.46 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.3 OUTLIER -52.63 -49.71 64.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 109.295 -179.965 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . 1.048 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -55.0 -60.08 3.86 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.561 1.163 . . . . 0.0 111.028 179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.483 ' C ' ' CD ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -53.33 -33.43 53.4 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.134 . . . . 0.0 109.273 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -78.72 -24.92 44.62 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.447 1.092 . . . . 0.0 109.314 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . 0.515 ' HE1' ' HG2' ' A' ' 26' ' ' GLU . 2.0 ttp -77.1 -56.73 4.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 111.022 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 12.5 t0 -42.88 96.62 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.457 1.098 . . . . 0.0 109.293 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.458 ' N ' ' O ' ' A' ' 14' ' ' MET . 9.3 p -114.29 -30.41 2.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . 0.44 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 7.3 t70 -40.75 -30.02 0.11 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.499 1.124 . . . . 0.0 109.337 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.433 ' N ' ' C ' ' A' ' 16' ' ' VAL . . . 86.85 67.02 1.35 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.483 1.114 . . . . 0.0 111.02 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 81.8 m-20 -139.51 -46.71 0.46 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 0.748 . . . . 0.0 109.362 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 115.39 -28.14 8.05 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.472 1.107 . . . . 0.0 111.035 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.9 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.05 153.08 18.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 0.77 . . . . 0.0 109.325 179.954 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 1.048 HD22 ' CD1' ' A' ' 11' ' ' TYR . 6.7 tp -95.35 92.19 6.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.166 . . . . 0.0 109.318 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.639 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.9 OUTLIER -91.82 162.07 14.59 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.565 1.166 . . . . 0.0 110.406 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.655 ' O ' HG22 ' A' ' 28' ' ' THR . 0.1 OUTLIER -62.57 -63.15 1.31 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 179.958 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -39.19 -53.94 1.83 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 110.345 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.515 ' HG2' ' HE1' ' A' ' 14' ' ' MET . 77.0 tt0 -64.19 -35.32 80.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.095 . . . . 0.0 110.285 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.727 HG12 ' N ' ' A' ' 28' ' ' THR . 0.9 OUTLIER -67.4 -69.76 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 0.0 109.308 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . 0.727 ' N ' HG12 ' A' ' 27' ' ' VAL . 1.6 t -45.16 -34.73 2.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.407 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 40.7 t -62.53 -51.5 67.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.987 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.469 ' CG ' ' HG2' ' A' ' 14' ' ' MET . 1.7 t80 -80.62 -32.37 36.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 111.041 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . 1.084 ' CE2' HG21 ' A' ' 39' ' ' VAL . 15.5 m-85 -77.29 -22.3 52.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.444 1.09 . . . . 0.0 110.965 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.521 ' CG ' ' O ' ' A' ' 28' ' ' THR . 2.1 mttp -52.62 -35.06 53.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 19.4 tttm -68.99 -30.48 68.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.314 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 33.7 m-70 -93.8 -136.3 0.19 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.55 1.156 . . . . 0.0 109.559 -179.937 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.525 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -110.44 47.37 1.05 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' ILE . . . . . 0.79 ' C ' HD13 ' A' ' 36' ' ' ILE . 0.0 OUTLIER -30.63 -42.09 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.491 0.759 . . . . 0.0 109.328 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.783 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 15.8 mt-10 -33.4 -70.13 0.08 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.574 1.171 . . . . 0.0 110.271 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.0 tptt -45.43 -55.64 5.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.424 1.077 . . . . 0.0 109.311 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 1.084 HG21 ' CE2' ' A' ' 31' ' ' PHE . 41.2 t -57.33 -29.51 33.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.128 . . . . 0.0 109.312 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.783 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -58.88 -48.78 80.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.31 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -72.26 -48.94 38.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 110.344 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.44 -54.63 44.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 110.317 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . 0.681 HG12 ' O ' ' A' ' 39' ' ' VAL . 2.3 p -61.95 -36.49 74.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.26 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.498 ' CG ' ' O ' ' A' ' 40' ' ' ALA . 3.8 mtt -53.24 -49.52 66.66 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.479 1.112 . . . . 0.0 110.989 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 11.2 mmtm -80.48 -19.74 45.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.285 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.6 ' HB3' ' HA ' ' A' ' 43' ' ' VAL . . . -70.4 -56.63 6.2 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.108 . . . . 0.0 109.366 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 12.2 t0 -83.32 56.62 3.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -107.92 78.84 1.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.244 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 32.3 t30 -169.19 -41.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.276 179.938 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . 0.501 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . -154.4 -85.12 0.05 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.549 1.156 . . . . 0.0 111.069 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . 0.501 ' CB ' ' O ' ' A' ' 50' ' ' GLY . 1.8 p30 155.61 67.7 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.477 0.751 . . . . 0.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -116.25 -148.47 9.09 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.464 1.103 . . . . 0.0 110.934 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' TYR . . . . . 0.639 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.2 OUTLIER -129.57 167.84 17.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.48 0.753 . . . . 0.0 111.0 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.677 ' CG2' ' CD2' ' A' ' 59' ' ' PHE . 0.8 OUTLIER -98.17 102.96 14.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.425 1.078 . . . . 0.0 109.344 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.9 HG22 ' HB3' ' A' ' 21' ' ' LYS . 20.0 p -94.74 138.26 32.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 110.418 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.424 ' C ' ' O ' ' A' ' 55' ' ' THR . 0.4 OUTLIER -38.28 -44.2 0.86 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.419 ' CG ' ' OG1' ' A' ' 55' ' ' THR . 11.6 pt-20 -58.61 -47.92 82.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.427 1.079 . . . . 0.0 110.24 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.496 ' O ' ' CB ' ' A' ' 62' ' ' PHE . 1.2 tp10 -75.17 -39.16 60.5 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.468 1.105 . . . . 0.0 110.301 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.677 ' CD2' ' CG2' ' A' ' 54' ' ' ILE . 0.2 OUTLIER -52.08 -41.45 62.4 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.472 1.107 . . . . 0.0 111.065 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 3.1 tt -80.18 -58.67 3.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.28 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 7.6 mm-40 -49.18 -32.78 10.92 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.564 1.165 . . . . 0.0 110.347 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' PHE . . . . . 0.496 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 75.6 t80 -80.02 -35.42 37.3 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 111.068 179.93 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 8.4 t -70.79 -44.91 65.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.005 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 7.6 tt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.098 . . . . 0.0 109.302 -179.989 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 12.8 t . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 110.017 -0.364 . . . . 0.0 110.017 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . 0.527 ' O ' ' CB ' ' A' ' 3' ' ' ASP . 1.1 t0 40.31 36.45 0.34 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 0.0 109.279 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.527 ' CB ' ' O ' ' A' ' 2' ' ' ASP . 4.3 t0 84.91 -55.6 0.1 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 8' ' ' LYS . 0.0 OUTLIER -166.97 59.3 0.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.154 . . . . 0.0 109.314 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.787 ' O ' HG23 ' A' ' 9' ' ' VAL . 1.1 tt -77.04 -38.15 27.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.429 1.08 . . . . 0.0 109.31 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -63.17 -56.52 19.92 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.507 1.129 . . . . 0.0 111.06 179.943 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.472 HD12 ' HA ' ' A' ' 7' ' ' LEU . 4.8 tp -63.23 -45.93 89.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 0.739 . . . . 0.0 109.302 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.497 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.5 OUTLIER -58.89 -34.6 71.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.296 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.787 HG23 ' O ' ' A' ' 5' ' ' ILE . 2.6 t -63.61 -59.52 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.275 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.426 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.2 OUTLIER -54.52 -57.13 12.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.965 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . 0.833 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -50.8 -55.09 18.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.14 . . . . 0.0 111.003 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.1 tmtt? -53.78 -33.79 57.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.935 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -80.11 -27.27 39.19 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.526 1.141 . . . . 0.0 109.367 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . 0.528 ' SD ' ' CE1' ' A' ' 31' ' ' PHE . 1.7 mmt -70.31 -47.28 61.87 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 110.968 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.402 ' HA ' ' OE2' ' A' ' 26' ' ' GLU . 10.1 t70 -44.81 95.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.348 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.471 ' N ' ' O ' ' A' ' 14' ' ' MET . 9.0 p -115.93 -34.96 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 109.341 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . 0.404 ' C ' ' O ' ' A' ' 16' ' ' VAL . 1.9 t0 -39.79 -60.18 1.04 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.281 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 123.13 79.13 0.45 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.475 1.109 . . . . 0.0 110.894 179.935 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' ASP . . . . . 0.48 ' CB ' ' HE3' ' A' ' 21' ' ' LYS . 0.5 OUTLIER -162.16 -45.85 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 0.78 . . . . 0.0 109.215 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 114.15 -18.3 18.72 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.45 1.094 . . . . 0.0 111.017 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.783 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.59 154.56 17.46 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.507 0.769 . . . . 0.0 109.284 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.833 HD22 ' CD1' ' A' ' 11' ' ' TYR . 7.3 tp -95.76 90.86 5.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.292 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.73 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.5 p -93.03 161.54 14.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 110.361 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 27' ' ' VAL . 1.1 ttpm? -58.8 -65.77 0.61 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.549 1.155 . . . . 0.0 109.282 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -39.89 -53.98 2.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.129 . . . . 0.0 110.258 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.454 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 65.7 tt0 -62.32 -36.4 82.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.113 . . . . 0.0 110.299 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.685 HG12 ' N ' ' A' ' 28' ' ' THR . 1.2 t -68.09 -70.6 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.14 . . . . 0.0 109.315 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . 0.852 HG23 ' CG1' ' A' ' 36' ' ' ILE . 19.7 m -42.95 -33.54 0.81 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.487 1.117 . . . . 0.0 110.413 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 23.2 t -64.23 -57.92 8.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 109.958 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -73.95 -31.83 63.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.408 1.068 . . . . 0.0 111.003 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . 0.808 ' CE2' HG21 ' A' ' 39' ' ' VAL . 22.5 m-85 -80.14 -18.24 50.33 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 0.0 111.009 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 28' ' ' THR . 0.1 OUTLIER -39.14 -30.87 0.06 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 0.0 109.237 -179.988 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 31' ' ' PHE . 0.0 OUTLIER -92.09 -42.3 10.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.477 ' N ' ' O ' ' A' ' 31' ' ' PHE . 16.7 m-70 -65.81 -124.85 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.574 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.501 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -109.82 43.84 1.63 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.525 1.14 . . . . 0.0 110.979 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' ILE . . . . . 0.852 ' CG1' HG23 ' A' ' 28' ' ' THR . 0.0 OUTLIER -35.93 -32.81 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.472 0.748 . . . . 0.0 109.317 179.913 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.501 ' N ' ' O ' ' A' ' 35' ' ' GLY . 32.7 mt-10 -75.6 -64.53 1.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 110.345 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -53.53 -41.91 66.87 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.808 HG21 ' CE2' ' A' ' 31' ' ' PHE . 1.4 p -68.96 -41.29 81.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 109.246 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.797 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -51.8 -37.6 52.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.561 1.163 . . . . 0.0 109.28 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 7.6 tt0 -76.75 -43.91 35.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 110.304 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 87.3 mt-30 -63.34 -45.74 89.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.574 1.171 . . . . 0.0 110.301 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . 0.774 HG22 ' O ' ' A' ' 39' ' ' VAL . 26.8 m -63.75 -42.26 95.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.354 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.439 ' HB2' ' O ' ' A' ' 40' ' ' ALA . 0.2 OUTLIER -54.91 -46.34 74.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.099 . . . . 0.0 111.042 179.937 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 38.3 mttt -78.66 -19.78 51.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 109.282 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.465 ' HB3' ' HA ' ' A' ' 43' ' ' VAL . . . -77.55 -52.29 9.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.269 -179.939 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . 0.447 ' OD2' ' N ' ' A' ' 51' ' ' ASP . 4.0 t0 -59.5 -36.35 75.88 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.503 1.127 . . . . 0.0 109.273 -179.952 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.429 ' HB3' ' O ' ' A' ' 47' ' ' ASP . . . 67.59 -75.2 0.06 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.547 1.155 . . . . 0.0 109.262 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . 0.412 ' N ' ' O ' ' A' ' 47' ' ' ASP . 0.8 OUTLIER -64.62 -32.46 74.13 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.463 1.102 . . . . 0.0 109.33 -179.943 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . 0.409 ' O ' ' HB2' ' A' ' 51' ' ' ASP . . . 78.35 61.41 2.48 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.485 1.115 . . . . 0.0 110.995 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . 0.447 ' N ' ' OD2' ' A' ' 47' ' ' ASP . 25.3 t0 172.2 50.28 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 0.792 . . . . 0.0 109.261 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -162.12 144.22 9.51 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.479 1.112 . . . . 0.0 111.018 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' TYR . . . . . 0.73 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.5 OUTLIER -98.42 166.96 11.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.568 0.805 . . . . 0.0 110.931 -179.945 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.555 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.8 OUTLIER -101.63 107.79 22.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 109.335 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.783 HG22 ' HB3' ' A' ' 21' ' ' LYS . 42.9 p -98.39 144.37 27.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 110.365 -179.952 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 3.6 pp -40.25 -40.23 1.09 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.255 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.445 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 12.0 pt-20 -65.42 -47.33 76.6 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.538 1.149 . . . . 0.0 110.212 -179.918 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.485 ' O ' ' CB ' ' A' ' 62' ' ' PHE . 3.7 tt0 -72.4 -34.16 67.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 110.23 -179.923 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.486 ' CD1' ' CG2' ' A' ' 54' ' ' ILE . 0.3 OUTLIER -65.48 -35.09 79.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 110.999 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.416 ' O ' ' N ' ' A' ' 63' ' ' SER . 0.3 OUTLIER -79.92 -65.39 1.01 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.473 1.108 . . . . 0.0 109.312 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 29.0 tt0 -43.96 -36.93 2.66 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.573 1.171 . . . . 0.0 110.288 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' PHE . . . . . 0.485 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 40.2 t80 -68.28 -38.89 82.15 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.502 1.126 . . . . 0.0 110.973 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . 0.416 ' N ' ' O ' ' A' ' 60' ' ' LEU . 4.9 m -76.1 -25.46 55.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.426 1.078 . . . . 0.0 110.027 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 2.2 tt . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 -179.978 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 3.8 t . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 110.049 -0.352 . . . . 0.0 110.049 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . 0.485 ' HA ' HD12 ' A' ' 5' ' ' ILE . 0.4 OUTLIER -62.66 -31.93 72.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 -179.927 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 11.2 m-20 -60.9 -31.64 71.14 Favored 'General case' 0 C--N 1.327 -0.388 0 O-C-N 124.486 1.116 . . . . 0.0 109.36 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -83.12 -37.52 23.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 0.0 109.263 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.485 HD12 ' HA ' ' A' ' 2' ' ' ASP . 63.3 mt -57.21 -57.46 9.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.303 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.4 ' O ' ' HB ' ' A' ' 9' ' ' VAL . . . -45.37 -64.89 2.1 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.486 1.116 . . . . 0.0 110.953 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.403 HD12 ' HA ' ' A' ' 7' ' ' LEU . 2.0 tp -49.32 -36.36 20.9 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 0.773 . . . . 0.0 109.318 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 3.3 ttpm? -67.14 -39.16 86.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.334 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.4 ' HB ' ' O ' ' A' ' 6' ' ' GLY . 55.3 t -59.62 -57.01 13.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 0.0 109.315 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.9 -50.43 66.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.11 . . . . 0.0 109.271 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . 0.988 ' CD1' HD13 ' A' ' 22' ' ' LEU . 0.1 OUTLIER -60.13 -50.22 74.53 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.438 1.086 . . . . 0.0 111.066 179.957 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.497 ' C ' ' CD ' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -58.29 -32.5 68.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.485 1.116 . . . . 0.0 109.359 179.947 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 14.3 tp -79.47 -65.38 1.01 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . 0.749 ' O ' HG23 ' A' ' 16' ' ' VAL . 16.7 mtt -51.23 -47.04 62.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.437 1.086 . . . . 0.0 110.964 -179.936 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.48 ' CB ' ' O ' ' A' ' 11' ' ' TYR . 16.4 t0 -39.69 98.35 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.544 1.152 . . . . 0.0 109.277 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.749 HG23 ' O ' ' A' ' 14' ' ' MET . 13.5 t -113.51 -62.16 2.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.414 1.071 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . 0.42 ' O ' ' CG ' ' A' ' 19' ' ' ASP . 0.9 OUTLIER -48.76 -67.11 0.3 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.29 -179.939 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -57.34 -30.24 61.22 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.525 1.141 . . . . 0.0 110.994 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' ASP . . . . . 0.42 ' CG ' ' O ' ' A' ' 17' ' ' ASP . 0.0 OUTLIER 47.94 26.94 1.05 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 0.756 . . . . 0.0 109.332 180.0 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . 0.442 ' N ' ' OD2' ' A' ' 15' ' ' ASP . . . -177.67 -66.22 0.06 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.489 1.118 . . . . 0.0 111.021 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.909 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.0 OUTLIER -97.89 154.29 17.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 0.785 . . . . 0.0 109.326 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.988 HD13 ' CD1' ' A' ' 11' ' ' TYR . 10.1 tp -96.21 91.73 6.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.317 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.649 HG22 ' HB3' ' A' ' 53' ' ' TYR . 1.5 p -92.9 160.65 14.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 110.407 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 27' ' ' VAL . 2.6 ttpp -52.84 -66.2 0.43 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 0.0 109.378 179.9 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -40.68 -47.15 2.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 110.329 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.478 ' OE2' ' N ' ' A' ' 16' ' ' VAL . 4.3 tt0 -60.86 -43.11 98.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 110.271 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.954 HG13 ' CD1' ' A' ' 31' ' ' PHE . 53.2 t -70.06 -71.02 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.547 1.154 . . . . 0.0 109.282 -179.915 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . 0.667 HG23 ' CG1' ' A' ' 36' ' ' ILE . 96.5 m -35.86 -40.07 0.18 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.082 . . . . 0.0 110.409 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 48.0 t -65.61 -69.95 0.27 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 110.002 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.586 ' CE2' ' HA ' ' A' ' 14' ' ' MET . 1.8 t80 -56.43 -35.37 67.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 111.062 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . 1.016 ' CD2' HG11 ' A' ' 39' ' ' VAL . 18.6 m-85 -80.17 -18.0 50.88 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 111.02 179.95 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.725 ' HA ' HG21 ' A' ' 36' ' ' ILE . 0.3 OUTLIER -38.83 -30.94 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.234 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 31' ' ' PHE . 0.2 OUTLIER -87.99 -47.57 8.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.446 ' N ' ' O ' ' A' ' 31' ' ' PHE . 23.5 m-70 -63.06 -130.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 109.542 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.476 ' O ' ' N ' ' A' ' 37' ' ' GLU . . . -109.6 44.28 1.53 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.498 1.124 . . . . 0.0 110.983 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' ILE . . . . . 0.725 HG21 ' HA ' ' A' ' 32' ' ' LYS . 0.0 OUTLIER -37.36 -31.86 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.422 0.719 . . . . 0.0 109.349 179.988 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.476 ' N ' ' O ' ' A' ' 35' ' ' GLY . 78.6 mt-10 -65.67 -70.7 0.22 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.468 1.105 . . . . 0.0 110.312 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -58.22 -31.83 67.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.113 . . . . 0.0 109.31 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 1.016 HG11 ' CD2' ' A' ' 31' ' ' PHE . 78.3 t -73.15 -37.45 52.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.627 1.205 . . . . 0.0 109.344 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.651 ' HB2' ' O ' ' A' ' 36' ' ' ILE . . . -58.58 -48.18 81.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 1.14 . . . . 0.0 109.29 179.953 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -64.12 -49.43 72.24 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.522 1.139 . . . . 0.0 110.37 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 3.6 mm-40 -61.56 -47.15 86.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 110.332 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . 0.404 ' HA ' ' HB3' ' A' ' 46' ' ' ALA . 24.1 t -65.11 -40.56 89.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 109.385 179.899 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 1.1 ttm -55.49 -45.07 77.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.424 1.078 . . . . 0.0 110.958 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 7.7 tttt -80.31 -20.25 44.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.423 1.077 . . . . 0.0 109.351 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.405 ' O ' ' C ' ' A' ' 47' ' ' ASP . . . -68.82 -52.32 31.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 109.354 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . 0.539 ' O ' ' HB3' ' A' ' 48' ' ' ALA . 0.6 OUTLIER -40.14 -69.64 0.13 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.315 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.539 ' HB3' ' O ' ' A' ' 47' ' ' ASP . . . 73.26 -58.62 0.59 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . 0.43 ' C ' ' O ' ' A' ' 48' ' ' ALA . 55.5 t30 -38.44 -52.17 1.56 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.263 -179.944 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 161.59 -49.29 0.35 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.493 1.121 . . . . 0.0 111.018 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 7.4 t0 178.23 59.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 0.77 . . . . 0.0 109.308 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -105.96 -144.43 12.26 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.482 1.114 . . . . 0.0 111.014 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' TYR . . . . . 0.649 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.5 OUTLIER -141.66 166.05 25.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 0.756 . . . . 0.0 110.982 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.629 ' O ' HG22 ' A' ' 54' ' ' ILE . 0.7 OUTLIER -99.62 101.96 12.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.337 179.939 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.909 HG22 ' HB3' ' A' ' 21' ' ' LYS . 39.7 p -94.83 145.26 25.01 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.507 1.129 . . . . 0.0 110.457 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.464 ' H ' HD12 ' A' ' 56' ' ' LEU . 4.8 mp -40.91 -39.69 1.21 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.574 1.171 . . . . 0.0 109.313 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.455 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 11.8 pt-20 -64.9 -46.42 81.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.257 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.465 ' N ' ' O ' ' A' ' 55' ' ' THR . 3.3 tt0 -74.44 -37.46 63.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.298 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.478 ' CD1' ' CG2' ' A' ' 54' ' ' ILE . 0.3 OUTLIER -61.76 -35.06 77.03 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.453 1.095 . . . . 0.0 110.968 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -78.95 -56.37 4.44 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -51.31 -27.14 8.75 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.594 1.184 . . . . 0.0 110.338 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 45.3 t80 -55.05 -53.66 52.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 110.995 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 5.0 t -76.83 -27.77 55.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 110.048 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 7.7 tp . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.394 179.921 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 37.7 t . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 110.029 -0.36 . . . . 0.0 110.029 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . 0.483 ' HA ' ' CG2' ' A' ' 5' ' ' ILE . 1.0 OUTLIER -74.95 -4.43 38.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 109.344 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -81.69 -23.73 36.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.57 -18.05 12.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.417 1.073 . . . . 0.0 109.378 179.937 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.72 HD13 HG23 ' A' ' 9' ' ' VAL . 0.4 OUTLIER -66.36 -26.16 37.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 179.98 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -70.31 -69.85 1.31 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.532 1.145 . . . . 0.0 110.993 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 6.6 mp -53.32 -43.89 67.98 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.479 0.752 . . . . 0.0 109.285 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 7.2 tmtt? -53.22 -68.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.298 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.72 HG23 HD13 ' A' ' 5' ' ' ILE . 3.3 t -46.03 -40.02 3.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.346 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -50.06 -70.46 0.09 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.389 1.056 . . . . 0.0 109.298 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . 0.767 ' CD1' HD13 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -62.89 -48.57 78.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 0.0 111.03 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.619 ' N ' ' CG ' ' A' ' 11' ' ' TYR . 0.2 OUTLIER -53.79 -25.77 20.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 109.232 -179.934 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.508 ' CB ' ' O ' ' A' ' 9' ' ' VAL . 1.0 OUTLIER -79.38 -47.46 15.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.242 179.967 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . 0.78 ' HG3' HG23 ' A' ' 16' ' ' VAL . 4.4 tpt -63.01 -70.77 0.19 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.449 1.093 . . . . 0.0 111.012 -179.929 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.443 ' O ' ' O ' ' A' ' 14' ' ' MET . 34.6 t70 39.42 91.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.546 1.154 . . . . 0.0 109.306 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.78 HG23 ' HG3' ' A' ' 14' ' ' MET . 47.0 t -111.43 56.02 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . 0.429 ' N ' ' OE2' ' A' ' 26' ' ' GLU . 26.9 t0 -147.29 -58.98 0.27 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.416 1.072 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 116.94 67.84 0.39 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.516 1.135 . . . . 0.0 111.034 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -167.94 -42.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 0.744 . . . . 0.0 109.321 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 106.26 0.29 38.03 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.462 1.101 . . . . 0.0 110.959 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.701 ' CB ' HG22 ' A' ' 55' ' ' THR . 5.7 pttt -97.59 150.81 20.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.419 0.717 . . . . 0.0 109.312 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.767 HD13 ' CD1' ' A' ' 11' ' ' TYR . 10.0 tp -95.81 91.91 6.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.228 -179.913 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.606 HG22 ' HB3' ' A' ' 53' ' ' TYR . 0.7 OUTLIER -94.57 164.74 12.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 110.39 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.461 ' O ' ' N ' ' A' ' 27' ' ' VAL . 0.4 OUTLIER -54.32 -70.4 0.1 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.559 1.162 . . . . 0.0 109.263 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 -39.41 -48.62 1.96 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.103 . . . . 0.0 110.31 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.473 ' O ' ' CB ' ' A' ' 30' ' ' PHE . 11.8 tt0 -60.22 -42.62 95.58 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.525 1.141 . . . . 0.0 110.285 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.645 HG13 ' CD1' ' A' ' 31' ' ' PHE . 2.6 t -72.35 -63.54 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . 0.51 ' HA ' ' CG1' ' A' ' 36' ' ' ILE . 5.3 m -34.73 -59.82 0.46 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.438 1.086 . . . . 0.0 110.364 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . 0.456 ' O ' ' N ' ' A' ' 32' ' ' LYS . 0.3 OUTLIER -61.77 -65.33 0.71 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.105 . . . . 0.0 110.014 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.473 ' CB ' ' O ' ' A' ' 26' ' ' GLU . 1.8 t80 -43.41 -45.11 6.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 110.988 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . 0.978 ' CE2' HG21 ' A' ' 39' ' ' VAL . 13.4 m-85 -80.05 -20.3 45.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 110.979 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.473 ' N ' ' O ' ' A' ' 28' ' ' THR . 5.5 tmmm? -45.72 -25.97 0.57 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.411 ' N ' ' C ' ' A' ' 31' ' ' PHE . 0.7 OUTLIER -77.49 -42.84 34.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 109.312 179.949 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.482 ' N ' ' O ' ' A' ' 31' ' ' PHE . 8.2 m-70 -81.45 -134.21 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.553 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.544 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -105.4 45.24 1.33 Allowed Glycine 0 CA--C 1.531 1.083 0 O-C-N 124.559 1.162 . . . . 0.0 111.001 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' ILE . . . . . 0.77 HD13 ' O ' ' A' ' 36' ' ' ILE . 0.0 OUTLIER -29.23 -49.99 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.555 0.797 . . . . 0.0 109.26 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.784 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 1.1 mm-40 -32.2 -59.45 0.29 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 110.329 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.93 -69.99 0.13 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.511 1.132 . . . . 0.0 109.321 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.978 HG21 ' CE2' ' A' ' 31' ' ' PHE . 0.3 OUTLIER -44.31 -30.55 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 109.295 -179.969 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.784 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -59.34 -53.99 51.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.364 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -71.5 -43.49 66.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.341 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -60.14 -55.45 33.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 110.308 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . 0.697 HG23 ' O ' ' A' ' 39' ' ' VAL . 94.5 t -59.39 -40.38 81.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.393 1.058 . . . . 0.0 109.302 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 3.4 ttt -53.27 -45.39 68.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 111.028 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.1 mttm -80.45 -19.94 44.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.556 1.16 . . . . 0.0 109.268 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.504 ' HB3' ' HA ' ' A' ' 43' ' ' VAL . . . -77.01 -53.76 7.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.13 . . . . 0.0 109.338 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 33.2 t0 -88.72 54.28 2.98 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.454 1.096 . . . . 0.0 109.32 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -104.73 -21.48 13.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 109.28 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 5.1 t-20 -72.83 -14.32 61.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -164.59 -123.36 0.65 Allowed Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.471 1.107 . . . . 0.0 110.989 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 9.8 t0 177.58 60.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 0.763 . . . . 0.0 109.32 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -122.97 -151.05 8.22 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.548 1.155 . . . . 0.0 110.981 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' TYR . . . . . 0.606 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.3 OUTLIER -121.86 166.03 15.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 0.783 . . . . 0.0 110.973 179.981 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.655 ' CG2' ' CD2' ' A' ' 59' ' ' PHE . 0.7 OUTLIER -98.74 102.84 13.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.566 1.166 . . . . 0.0 109.304 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.701 HG22 ' CB ' ' A' ' 21' ' ' LYS . 41.3 p -95.69 141.91 28.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.541 1.151 . . . . 0.0 110.36 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.883 HD22 ' O ' ' A' ' 56' ' ' LEU . 0.1 OUTLIER -36.43 -41.97 0.31 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.296 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.505 ' N ' HD13 ' A' ' 56' ' ' LEU . 14.7 pt-20 -65.98 -50.07 65.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.329 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.508 ' N ' ' O ' ' A' ' 55' ' ' THR . 1.1 tp10 -68.93 -40.83 78.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 110.289 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.655 ' CD2' ' CG2' ' A' ' 54' ' ' ILE . 0.2 OUTLIER -56.9 -43.53 81.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 110.995 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -71.21 -67.46 0.51 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -43.06 -30.89 0.48 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.119 . . . . 0.0 110.403 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' PHE . . . . . 0.467 ' CB ' ' O ' ' A' ' 58' ' ' GLU . 12.5 t80 -79.02 -51.61 9.36 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.504 1.127 . . . . 0.0 111.024 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 4.4 t -59.27 -29.2 67.4 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.096 . . . . 0.0 110.041 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 109.323 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.068 -0.345 . . . . 0.0 110.068 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -76.72 -22.29 54.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.288 -179.944 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -70.75 -23.91 62.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.439 1.087 . . . . 0.0 109.317 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.466 ' O ' ' CB ' ' A' ' 8' ' ' LYS . 6.6 mtpm? -97.89 -32.1 11.86 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.493 1.121 . . . . 0.0 109.319 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.948 ' O ' HG23 ' A' ' 9' ' ' VAL . 47.3 mt -66.46 -68.2 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.445 1.091 . . . . 0.0 109.301 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -38.58 -68.69 0.43 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.457 1.098 . . . . 0.0 111.008 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.511 HD23 ' CZ ' ' A' ' 59' ' ' PHE . 1.4 tp -47.41 -49.87 23.99 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 0.76 . . . . 0.0 109.274 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.466 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.5 OUTLIER -54.84 -43.34 72.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.548 1.155 . . . . 0.0 109.324 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.948 HG23 ' O ' ' A' ' 5' ' ' ILE . 21.0 t -55.31 -69.06 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.602 1.189 . . . . 0.0 109.339 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.439 ' O ' ' N ' ' A' ' 14' ' ' MET . 0.2 OUTLIER -49.64 -49.79 45.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.272 179.961 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . 0.934 ' CD1' HD22 ' A' ' 22' ' ' LEU . 0.4 OUTLIER -53.8 -56.94 13.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.573 1.171 . . . . 0.0 110.973 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -55.86 -30.02 60.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 109.337 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.3 tp -80.3 -28.78 38.17 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.54 1.15 . . . . 0.0 109.324 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . 0.66 ' HB3' HD11 ' A' ' 22' ' ' LEU . 0.0 OUTLIER -76.56 -47.43 22.56 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.441 1.088 . . . . 0.0 110.98 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.413 ' HA ' ' OE2' ' A' ' 26' ' ' GLU . 1.2 t70 -61.53 86.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.105 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.417 ' O ' ' C ' ' A' ' 17' ' ' ASP . 10.1 t -111.56 -23.73 4.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 109.339 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . 0.417 ' C ' ' O ' ' A' ' 16' ' ' VAL . 24.2 t70 -39.34 -44.06 1.26 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 0.0 109.31 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . 110.6 16.5 10.06 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.474 1.109 . . . . 0.0 110.981 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 59.1 m-20 -96.8 -44.33 7.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 0.799 . . . . 0.0 109.262 -179.935 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 112.57 -27.26 10.05 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.504 1.127 . . . . 0.0 110.999 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.8 ' HB3' HG22 ' A' ' 55' ' ' THR . 0.1 OUTLIER -96.58 149.41 21.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 0.771 . . . . 0.0 109.232 -179.963 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.934 HD22 ' CD1' ' A' ' 11' ' ' TYR . 2.6 tp -94.81 92.07 6.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 0.0 109.238 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.824 ' O ' HG23 ' A' ' 27' ' ' VAL . 1.7 p -92.15 159.56 15.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 0.0 110.449 179.924 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 28' ' ' THR . 0.3 OUTLIER -53.37 -56.63 15.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.219 -179.976 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -45.78 -60.27 2.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 110.254 -179.918 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.413 ' OE2' ' HA ' ' A' ' 15' ' ' ASP . 85.7 tt0 -60.3 -31.91 70.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.579 1.175 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 1.046 HG13 ' CD1' ' A' ' 31' ' ' PHE . 40.0 t -70.66 -71.48 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.252 -179.921 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . 0.731 HG23 HG12 ' A' ' 36' ' ' ILE . 23.2 m -40.51 -33.48 0.27 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 110.385 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' SER . . . . . . . . . . . . . 23.2 t -67.83 -58.89 3.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.431 1.082 . . . . 0.0 110.014 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.561 ' CD1' ' HG3' ' A' ' 14' ' ' MET . 0.6 OUTLIER -71.77 -32.42 67.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 0.0 111.016 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . 1.046 ' CD1' HG13 ' A' ' 27' ' ' VAL . 27.0 m-85 -80.61 -18.01 49.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.098 . . . . 0.0 110.991 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.483 ' CD ' ' O ' ' A' ' 28' ' ' THR . 1.0 OUTLIER -39.7 -29.73 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 109.28 -179.926 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.459 ' N ' ' C ' ' A' ' 31' ' ' PHE . 17.8 mtpt -79.61 -50.79 10.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 109.326 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.478 ' N ' ' O ' ' A' ' 31' ' ' PHE . 16.1 m170 -67.44 -134.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.58 1.175 . . . . 0.0 109.566 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.546 ' O ' ' C ' ' A' ' 36' ' ' ILE . . . -120.8 51.7 0.77 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.579 1.175 . . . . 0.0 110.954 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' ILE . . . . . 0.731 HG12 HG23 ' A' ' 28' ' ' THR . 0.4 OUTLIER -29.05 -50.02 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.517 0.775 . . . . 0.0 109.303 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.859 ' O ' ' HB3' ' A' ' 40' ' ' ALA . 39.3 mt-10 -33.22 -70.69 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 110.345 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -48.86 -66.76 0.35 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.536 1.148 . . . . 0.0 109.314 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.872 HG21 ' CE2' ' A' ' 31' ' ' PHE . 57.9 t -43.3 -32.17 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.41 1.069 . . . . 0.0 109.306 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.859 ' HB3' ' O ' ' A' ' 37' ' ' GLU . . . -60.81 -52.77 63.67 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.449 1.093 . . . . 0.0 109.318 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -58.8 -46.69 87.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' GLN . . . . . 0.414 ' O ' ' HB2' ' A' ' 46' ' ' ALA . 1.9 tt0 -66.29 -39.68 89.52 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 0.0 110.329 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . 0.453 HG23 ' O ' ' A' ' 39' ' ' VAL . 6.1 t -68.38 -38.88 80.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.68 -44.59 96.32 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 0.0 110.957 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 27.5 mttt -80.43 -19.62 45.73 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.521 1.138 . . . . 0.0 109.352 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.414 ' HB2' ' O ' ' A' ' 42' ' ' GLN . . . -65.74 -59.03 4.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 109.299 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . 0.429 ' O ' ' N ' ' A' ' 49' ' ' ASN . 1.1 p30 -68.95 -13.65 62.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.167 . . . . 0.0 109.36 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.402 ' O ' ' C ' ' A' ' 49' ' ' ASN . . . 65.85 -75.99 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.13 . . . . 0.0 109.345 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . 0.429 ' N ' ' O ' ' A' ' 47' ' ' ASP . 47.1 t30 -40.46 -47.99 2.7 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.552 1.158 . . . . 0.0 109.387 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . 0.408 ' O ' ' CB ' ' A' ' 51' ' ' ASP . . . 104.87 53.78 0.79 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.497 1.123 . . . . 0.0 111.009 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . 0.422 ' N ' ' OD1' ' A' ' 51' ' ' ASP . 4.1 p30 162.68 61.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 0.788 . . . . 0.0 109.289 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -136.39 -146.31 5.18 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.455 1.097 . . . . 0.0 111.036 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' TYR . . . . . 0.669 ' HB3' HG22 ' A' ' 23' ' ' THR . 0.4 OUTLIER -165.09 167.91 17.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 0.753 . . . . 0.0 111.024 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.571 ' O ' HG22 ' A' ' 54' ' ' ILE . 1.0 OUTLIER -99.26 103.91 15.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.118 . . . . 0.0 109.321 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.8 HG22 ' HB3' ' A' ' 21' ' ' LYS . 44.0 p -97.26 138.44 34.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 110.445 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.444 ' C ' ' O ' ' A' ' 55' ' ' THR . 0.4 OUTLIER -36.59 -41.2 0.29 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.296 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' GLU . . . . . 0.426 ' CG ' ' N ' ' A' ' 58' ' ' GLU . 11.0 pt-20 -68.0 -53.68 24.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.535 1.147 . . . . 0.0 110.336 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.426 ' N ' ' CG ' ' A' ' 57' ' ' GLU . 0.4 OUTLIER -62.22 -40.0 94.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 110.372 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.547 ' CD1' HG23 ' A' ' 54' ' ' ILE . 0.2 OUTLIER -64.51 -36.03 82.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 111.005 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -73.0 -57.87 3.72 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.449 1.093 . . . . 0.0 109.262 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -53.98 -31.55 51.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 110.236 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' PHE . . . . . . . . . . . . . 17.0 t80 -42.16 -43.52 3.37 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.527 1.142 . . . . 0.0 111.022 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . 0.462 ' CB ' ' HD2' ' A' ' 4' ' ' LYS . 3.5 t -80.2 -42.5 23.22 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.471 1.107 . . . . 0.0 109.983 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 226' ' ' ' LA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_