data_1plp_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 1plp _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 ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.537 0.208 . . . . 0.0 111.018 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -69.59 -27.15 64.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.437 1.086 . . . . 0.0 109.272 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . 0.414 ' HG2' ' N ' ' A' ' 4' ' ' VAL . 0.1 OUTLIER -79.94 -33.98 39.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.166 . . . . 0.0 109.283 -179.967 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.414 ' N ' ' HG2' ' A' ' 3' ' ' LYS . 57.9 t -79.32 -31.46 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -79.56 -14.57 58.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.5 t80 -77.67 -43.45 31.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.414 1.071 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mt -73.96 -39.19 63.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 109.279 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 3.5 m -60.13 -35.64 75.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 110.409 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.02 -40.67 53.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 110.28 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 60.1 p -60.94 -21.27 63.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 109.952 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -69.83 -58.55 3.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.105 . . . . 0.0 109.286 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.445 ' O ' ' N ' ' A' ' 16' ' ' SER . 2.3 pp -72.23 -39.99 65.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.112 . . . . 0.0 109.317 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 15.0 ttp85 -52.79 -43.44 65.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.292 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 64.5 mtt-85 -71.67 -28.4 63.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.31 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -99.69 14.88 28.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 12' ' ' ILE . 6.3 t -133.04 18.92 4.09 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.437 1.085 . . . . 0.0 110.019 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' THR . . . . . . . . . . . . . 8.9 t . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.417 -179.994 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.537 0.208 . . . . 0.0 111.018 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -69.59 -27.15 64.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.437 1.086 . . . . 0.0 109.272 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . 0.414 ' HG2' ' N ' ' A' ' 4' ' ' VAL . 0.1 OUTLIER -79.94 -33.98 39.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.166 . . . . 0.0 109.283 -179.967 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.414 ' N ' ' HG2' ' A' ' 3' ' ' LYS . 57.9 t -79.32 -31.46 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -79.56 -14.57 58.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.5 t80 -77.67 -43.45 31.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.414 1.071 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mt -73.96 -39.19 63.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 109.279 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 3.5 m -60.13 -35.64 75.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 110.409 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.02 -40.67 53.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 110.28 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 60.1 p -60.94 -21.27 63.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 109.952 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -69.83 -58.55 3.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.105 . . . . 0.0 109.286 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.445 ' O ' ' N ' ' A' ' 16' ' ' SER . 2.3 pp -72.23 -39.99 65.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.112 . . . . 0.0 109.317 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 15.0 ttp85 -52.79 -43.44 65.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.292 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 64.5 mtt-85 -71.67 -28.4 63.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.31 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -99.69 14.88 28.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 12' ' ' ILE . 6.3 t -133.04 18.92 4.09 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.437 1.085 . . . . 0.0 110.019 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' THR . . . . . . . . . . . . . 8.9 t . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.417 -179.994 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 71.3 mmm . . . . . 0 N--CA 1.453 -0.28 0 CA-C-O 120.513 0.197 . . . . 0.0 110.974 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -70.15 -29.4 66.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.436 1.085 . . . . 0.0 109.305 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -79.68 -39.7 30.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.313 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 46.7 t -73.76 -34.95 42.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 109.264 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 3.0 pp0? -79.77 -18.04 51.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.092 . . . . 0.0 110.311 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -78.64 -45.46 21.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 110.997 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 tt -72.04 -38.66 69.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 7.7 m -57.98 -41.1 82.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 110.385 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.437 ' O ' ' N ' ' A' ' 13' ' ' ARG . 49.8 mtp180 -72.41 -33.44 67.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 110.302 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.9 m -62.68 -38.4 90.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.957 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.417 ' HA ' ' NE ' ' A' ' 14' ' ' ARG . . . -78.79 -38.37 38.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.336 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.459 ' O ' ' CB ' ' A' ' 16' ' ' SER . 17.9 mm -70.28 -29.91 41.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.494 ' O ' ' CG2' ' A' ' 17' ' ' THR . 0.0 OUTLIER -64.67 -44.04 91.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.274 -179.959 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . 0.417 ' NE ' ' HA ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -77.14 -31.21 55.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 110.325 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . 0.406 ' N ' ' HG3' ' A' ' 14' ' ' ARG . . . -81.38 -19.18 43.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.459 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 26.9 t -100.24 14.3 31.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.024 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.494 ' CG2' ' O ' ' A' ' 13' ' ' ARG . 2.2 p . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.388 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 71.3 mmm . . . . . 0 N--CA 1.453 -0.28 0 CA-C-O 120.513 0.197 . . . . 0.0 110.974 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -70.15 -29.4 66.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.436 1.085 . . . . 0.0 109.305 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -79.68 -39.7 30.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.313 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 46.7 t -73.76 -34.95 42.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 109.264 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 3.0 pp0? -79.77 -18.04 51.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.092 . . . . 0.0 110.311 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -78.64 -45.46 21.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 110.997 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 tt -72.04 -38.66 69.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 7.7 m -57.98 -41.1 82.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 110.385 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.437 ' O ' ' N ' ' A' ' 13' ' ' ARG . 49.8 mtp180 -72.41 -33.44 67.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 110.302 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.9 m -62.68 -38.4 90.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.957 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.417 ' HA ' ' NE ' ' A' ' 14' ' ' ARG . . . -78.79 -38.37 38.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.336 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.459 ' O ' ' CB ' ' A' ' 16' ' ' SER . 17.9 mm -70.28 -29.91 41.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.494 ' O ' ' CG2' ' A' ' 17' ' ' THR . 0.0 OUTLIER -64.67 -44.04 91.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.274 -179.959 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . 0.417 ' NE ' ' HA ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -77.14 -31.21 55.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 110.325 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . 0.406 ' N ' ' HG3' ' A' ' 14' ' ' ARG . . . -81.38 -19.18 43.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.459 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 26.9 t -100.24 14.3 31.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.024 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.494 ' CG2' ' O ' ' A' ' 13' ' ' ARG . 2.2 p . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.388 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.8 ttt . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.512 0.196 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 61.5 t0 -75.61 -28.36 58.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.329 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -79.81 -34.35 39.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 68.8 t -79.74 -32.36 14.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 109.28 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 3.5 tp-100 -77.17 -13.16 59.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.334 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 5.6 t80 -77.63 -43.94 29.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 111.063 179.936 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.0 mt -72.79 -39.3 66.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 109.271 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 16.2 m -59.6 -44.33 93.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 110.394 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.497 ' O ' ' CG ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -72.01 -32.07 66.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 0.0 110.326 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 2.1 m -73.57 -36.01 65.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.991 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.441 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -71.31 -45.77 62.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.459 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 2.5 pp -70.47 -34.59 58.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.497 ' CG ' ' O ' ' A' ' 9' ' ' ARG . 4.4 mmt85 -63.4 -48.39 78.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 0.0 110.294 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -77.66 -26.13 50.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 110.235 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . 0.441 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -79.89 -29.09 39.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.27 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.441 ' N ' ' O ' ' A' ' 12' ' ' ILE . 10.9 t -86.21 2.44 47.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.557 1.16 . . . . 0.0 110.021 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.489 ' CG2' ' O ' ' A' ' 13' ' ' ARG . 14.2 p . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.543 1.152 . . . . 0.0 110.413 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.8 ttt . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.512 0.196 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 61.5 t0 -75.61 -28.36 58.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.329 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -79.81 -34.35 39.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 68.8 t -79.74 -32.36 14.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 109.28 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 3.5 tp-100 -77.17 -13.16 59.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.334 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 5.6 t80 -77.63 -43.94 29.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 111.063 179.936 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.0 mt -72.79 -39.3 66.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 109.271 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 16.2 m -59.6 -44.33 93.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 110.394 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.497 ' O ' ' CG ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -72.01 -32.07 66.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 0.0 110.326 179.969 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 2.1 m -73.57 -36.01 65.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.991 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.441 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -71.31 -45.77 62.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.459 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 2.5 pp -70.47 -34.59 58.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.497 ' CG ' ' O ' ' A' ' 9' ' ' ARG . 4.4 mmt85 -63.4 -48.39 78.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 0.0 110.294 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -77.66 -26.13 50.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 110.235 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . 0.441 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -79.89 -29.09 39.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.27 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.441 ' N ' ' O ' ' A' ' 12' ' ' ILE . 10.9 t -86.21 2.44 47.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.557 1.16 . . . . 0.0 110.021 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.489 ' CG2' ' O ' ' A' ' 13' ' ' ARG . 14.2 p . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.543 1.152 . . . . 0.0 110.413 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.0 ttm . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.482 0.182 . . . . 0.0 110.984 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -79.96 -23.82 41.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.87 -33.28 40.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 70.9 t -79.94 -30.69 13.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.11 . . . . 0.0 109.305 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 1.5 mm-40 -79.97 -16.42 55.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 110.314 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 21.6 t80 -77.47 -39.88 45.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.142 . . . . 0.0 110.949 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.4 -35.51 65.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 109.286 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 3.3 m -59.79 -32.26 70.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.405 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.414 ' HA ' ' CG1' ' A' ' 12' ' ' ILE . 21.1 ttt85 -72.52 -32.08 65.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.274 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' SER . . . . . 0.434 ' HA ' ' CD ' ' A' ' 13' ' ' ARG . 57.1 p -78.28 -16.69 57.53 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.521 1.138 . . . . 0.0 110.0 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -91.7 -39.54 11.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.34 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.422 ' O ' ' N ' ' A' ' 16' ' ' SER . 2.5 pp -72.35 -39.1 62.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.495 ' O ' ' CG2' ' A' ' 17' ' ' THR . 13.2 ptm180 -65.62 -37.67 87.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.264 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . 0.401 ' N ' ' CG ' ' A' ' 13' ' ' ARG . 6.2 mtm-85 -79.65 -34.24 40.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.12 . . . . 0.0 110.298 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -77.71 -30.48 51.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.331 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.422 ' N ' ' O ' ' A' ' 12' ' ' ILE . 15.6 t -82.07 -1.8 49.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 110.006 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.495 ' CG2' ' O ' ' A' ' 13' ' ' ARG . 2.2 p . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 110.394 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.468 0.175 . . . . 0.0 110.998 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 27.4 t70 -69.88 -26.65 64.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.326 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -79.29 -34.52 42.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 59.6 t -79.43 -31.21 14.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -79.46 -15.58 57.55 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.494 1.121 . . . . 0.0 110.293 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . 0.486 ' O ' ' CG ' ' A' ' 9' ' ' ARG . 29.1 t80 -77.89 -33.68 51.86 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 111.001 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -79.32 -37.6 37.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.26 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 25.1 m -79.94 3.58 19.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 110.402 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.486 ' CG ' ' O ' ' A' ' 6' ' ' TYR . 0.0 OUTLIER -71.61 -27.34 63.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 110.331 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.05 -41.34 77.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 110.015 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -66.49 -40.85 89.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.341 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.405 ' O ' ' N ' ' A' ' 16' ' ' SER . 78.3 mt -74.6 -41.25 48.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.316 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.499 ' O ' ' CG2' ' A' ' 17' ' ' THR . 0.0 OUTLIER -64.09 -39.57 94.34 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.29 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 15.2 mtt85 -78.1 -35.18 49.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.138 . . . . 0.0 110.266 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.05 -19.54 54.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.405 ' N ' ' O ' ' A' ' 12' ' ' ILE . 22.1 t -98.41 12.98 33.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 109.949 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.499 ' CG2' ' O ' ' A' ' 13' ' ' ARG . 2.1 p . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 110.396 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.7 mmt . . . . . 0 N--CA 1.454 -0.238 0 CA-C-O 120.519 0.199 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 26.6 m-20 -69.64 -26.64 64.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.107 . . . . 0.0 109.271 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -79.96 -38.99 31.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 57.6 t -73.91 -34.41 39.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.334 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 39.4 mm-40 -79.86 -17.28 53.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.147 . . . . 0.0 110.315 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 12.6 t80 -76.08 -39.42 55.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 110.946 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -72.38 -39.21 68.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 30.6 p -56.95 -36.99 70.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.416 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.466 ' HA ' ' CG1' ' A' ' 12' ' ' ILE . 3.8 mtp180 -72.27 -32.96 67.12 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.509 1.131 . . . . 0.0 110.316 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 4.3 m -75.03 -35.85 61.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 110.014 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -71.55 -44.58 64.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.353 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.466 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 2.6 pp -70.93 -36.08 62.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 109.347 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.431 ' CG ' ' O ' ' A' ' 9' ' ' ARG . 13.6 mtt85 -61.45 -43.26 99.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 110.311 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . 0.449 ' HA ' ' CG2' ' A' ' 17' ' ' THR . 0.7 OUTLIER -80.04 -32.97 39.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.31 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . 0.417 ' N ' ' HG3' ' A' ' 14' ' ' ARG . . . -71.67 -37.8 70.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.261 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.9 t -77.5 -9.95 59.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 109.996 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.485 ' O ' ' CG2' ' A' ' 17' ' ' THR . 6.0 t . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 110.417 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.7 mmt . . . . . 0 N--CA 1.454 -0.238 0 CA-C-O 120.519 0.199 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 26.6 m-20 -69.64 -26.64 64.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.107 . . . . 0.0 109.271 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -79.96 -38.99 31.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 57.6 t -73.91 -34.41 39.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.334 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 39.4 mm-40 -79.86 -17.28 53.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.147 . . . . 0.0 110.315 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 12.6 t80 -76.08 -39.42 55.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 110.946 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -72.38 -39.21 68.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 30.6 p -56.95 -36.99 70.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.416 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.466 ' HA ' ' CG1' ' A' ' 12' ' ' ILE . 3.8 mtp180 -72.27 -32.96 67.12 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.509 1.131 . . . . 0.0 110.316 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 4.3 m -75.03 -35.85 61.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 110.014 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -71.55 -44.58 64.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.353 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.466 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 2.6 pp -70.93 -36.08 62.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 109.347 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.431 ' CG ' ' O ' ' A' ' 9' ' ' ARG . 13.6 mtt85 -61.45 -43.26 99.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 110.311 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . 0.449 ' HA ' ' CG2' ' A' ' 17' ' ' THR . 0.7 OUTLIER -80.04 -32.97 39.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.31 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . 0.417 ' N ' ' HG3' ' A' ' 14' ' ' ARG . . . -71.67 -37.8 70.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.261 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.9 t -77.5 -9.95 59.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 109.996 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.485 ' O ' ' CG2' ' A' ' 17' ' ' THR . 6.0 t . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 110.417 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.2 tpp . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.563 0.22 . . . . 0.0 111.031 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 35.4 t0 -69.98 -27.77 64.99 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.11 . . . . 0.0 109.3 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 9.4 mttt -79.64 -34.64 40.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 60.8 t -79.53 -32.13 14.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -78.22 -11.02 59.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 110.32 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 51.0 t80 -77.96 -43.92 28.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.966 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -72.19 -36.43 69.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 0.0 109.239 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 11.0 m -55.87 -40.93 73.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.11 . . . . 0.0 110.441 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.463 ' HA ' ' CG1' ' A' ' 12' ' ' ILE . 0.1 OUTLIER -72.3 -33.27 67.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 110.314 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.25 -29.77 68.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.125 . . . . 0.0 110.035 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -78.0 -49.75 13.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.463 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 1.7 pp -69.65 -26.42 30.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.257 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 12.6 mtp85 -55.12 -50.54 68.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.569 1.168 . . . . 0.0 110.298 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -79.9 -30.68 40.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.43 1.081 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.56 -28.18 65.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.336 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.4 ' N ' ' O ' ' A' ' 12' ' ' ILE . 0.4 OUTLIER -99.96 8.1 44.31 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.139 . . . . 0.0 109.997 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' THR . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 110.431 179.956 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.542 0.21 . . . . 0.0 111.035 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -70.09 -27.79 64.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.334 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.83 -34.32 39.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 89.5 t -79.73 -32.21 14.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 1.2 mm100 -78.16 -18.37 55.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 110.312 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 7.6 t80 -78.62 -43.23 26.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.564 1.165 . . . . 0.0 111.047 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.5 mt -72.69 -39.67 66.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 13.8 m -52.09 -39.38 59.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.091 . . . . 0.0 110.402 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -73.75 -39.07 64.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.109 . . . . 0.0 110.322 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 69.7 m -79.0 0.91 25.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 109.999 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.413 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -109.63 -35.22 6.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 109.273 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 1.1 pp -80.02 -35.93 16.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.271 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.423 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 14.2 ptp180 -68.45 -39.41 81.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.487 1.117 . . . . 0.0 110.269 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . 0.457 ' HA ' ' CG2' ' A' ' 17' ' ' THR . 0.0 OUTLIER -79.96 -29.19 39.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.437 1.086 . . . . 0.0 110.259 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . 0.413 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -80.98 -31.26 34.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 9.5 t -85.01 -6.98 59.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.012 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.493 ' O ' ' CG2' ' A' ' 17' ' ' THR . 10.9 t . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.399 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.539 0.209 . . . . 0.0 111.025 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . 0.422 ' HA ' ' CG ' ' A' ' 5' ' ' GLN . 25.4 t0 -70.17 -31.04 68.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 0.0 109.283 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 4.0 tmtm? -80.0 -38.67 31.6 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.318 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 48.7 t -74.44 -34.51 36.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 109.344 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' GLN . . . . . 0.422 ' CG ' ' HA ' ' A' ' 2' ' ' ASP . 1.0 OUTLIER -79.96 -20.35 45.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 110.308 179.958 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 2.5 t80 -74.13 -36.02 64.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.154 . . . . 0.0 111.044 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.08 -41.35 64.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.34 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 2.3 p -53.85 -40.01 66.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.381 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -73.41 -36.6 66.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.23 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.52 -34.78 74.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 109.975 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -76.72 -35.89 57.54 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.505 1.128 . . . . 0.0 109.278 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 94.5 mt -72.84 -41.34 61.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.286 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.49 ' O ' ' CG2' ' A' ' 17' ' ' THR . 0.0 OUTLIER -65.35 -37.69 87.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 110.323 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 2.7 tpm_? -80.07 -32.54 39.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 110.262 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.55 -31.73 47.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 9.5 t -80.37 -3.92 51.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 110.043 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.49 ' CG2' ' O ' ' A' ' 13' ' ' ARG . 2.3 p . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 110.369 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.1 mtt . . . . . 0 N--CA 1.454 -0.255 0 CA-C-O 120.486 0.184 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 21.8 t0 -69.85 -30.43 67.91 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.136 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.18 -37.53 33.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 57.6 t -73.97 -33.69 37.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 9.0 pt20 -80.05 -13.87 58.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.321 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . 0.465 ' CD1' ' C ' ' A' ' 6' ' ' TYR . 3.1 t80 -79.32 -32.94 43.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 110.992 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -76.71 -46.96 23.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.429 1.08 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 7.3 t -61.73 -23.46 66.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 110.416 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -74.82 -32.61 62.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 110.304 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 56.3 p -65.22 -24.21 67.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.132 . . . . 0.0 109.957 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -95.55 -25.04 16.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.421 ' O ' ' N ' ' A' ' 16' ' ' SER . 65.9 mt -79.98 -34.72 15.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 0.0 109.272 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.458 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 8.2 ptm180 -66.54 -44.29 82.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 0.0 110.261 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . 0.458 ' N ' ' CG ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -80.02 -18.67 49.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 110.312 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -88.69 -33.81 17.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 109.324 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.421 ' N ' ' O ' ' A' ' 12' ' ' ILE . 5.4 t -83.03 -7.23 59.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.042 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.497 ' O ' ' CG2' ' A' ' 17' ' ' THR . 12.6 t . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 110.41 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.1 mtt . . . . . 0 N--CA 1.454 -0.255 0 CA-C-O 120.486 0.184 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 21.8 t0 -69.85 -30.43 67.91 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.136 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.18 -37.53 33.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 57.6 t -73.97 -33.69 37.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 9.0 pt20 -80.05 -13.87 58.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.321 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . 0.465 ' CD1' ' C ' ' A' ' 6' ' ' TYR . 3.1 t80 -79.32 -32.94 43.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 110.992 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -76.71 -46.96 23.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.429 1.08 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 7.3 t -61.73 -23.46 66.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 110.416 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -74.82 -32.61 62.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 110.304 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 56.3 p -65.22 -24.21 67.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.132 . . . . 0.0 109.957 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -95.55 -25.04 16.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.421 ' O ' ' N ' ' A' ' 16' ' ' SER . 65.9 mt -79.98 -34.72 15.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 0.0 109.272 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.458 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 8.2 ptm180 -66.54 -44.29 82.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 0.0 110.261 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . 0.458 ' N ' ' CG ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -80.02 -18.67 49.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 110.312 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -88.69 -33.81 17.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 109.324 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.421 ' N ' ' O ' ' A' ' 12' ' ' ILE . 5.4 t -83.03 -7.23 59.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.042 179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.497 ' O ' ' CG2' ' A' ' 17' ' ' THR . 12.6 t . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 110.41 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.487 0.184 . . . . 0.0 111.007 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -70.95 -29.91 66.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.138 . . . . 0.0 109.254 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -80.19 -37.38 33.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 61.3 t -74.14 -33.6 35.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.128 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 8.8 pt20 -80.08 -16.19 55.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 110.32 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . 0.498 ' O ' ' CG ' ' A' ' 9' ' ' ARG . 35.6 t80 -80.04 -30.0 39.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 111.01 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -79.96 -37.04 35.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 109.321 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 54.5 m -79.9 2.22 24.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.448 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.498 ' CG ' ' O ' ' A' ' 6' ' ' TYR . 0.0 OUTLIER -71.82 -25.71 62.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 110.266 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 91.0 p -72.33 -30.73 65.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.17 . . . . 0.0 110.008 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -73.35 -50.28 22.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.452 ' O ' ' CB ' ' A' ' 16' ' ' SER . 1.3 pp -69.93 -31.92 49.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.355 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.499 ' O ' ' CG2' ' A' ' 17' ' ' THR . 0.3 OUTLIER -67.17 -39.79 86.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 110.352 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . 0.403 ' HB2' ' NH1' ' A' ' 14' ' ' ARG . 6.4 mtm105 -79.87 -32.67 40.43 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.11 . . . . 0.0 110.324 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.38 -32.94 49.16 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.156 . . . . 0.0 109.309 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.452 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 29.1 t -78.59 -6.23 55.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.016 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.499 ' CG2' ' O ' ' A' ' 13' ' ' ARG . 2.3 p . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 110.426 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.487 0.184 . . . . 0.0 111.007 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -70.95 -29.91 66.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.138 . . . . 0.0 109.254 -179.945 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -80.19 -37.38 33.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 61.3 t -74.14 -33.6 35.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.128 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 8.8 pt20 -80.08 -16.19 55.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 110.32 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . 0.498 ' O ' ' CG ' ' A' ' 9' ' ' ARG . 35.6 t80 -80.04 -30.0 39.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 111.01 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -79.96 -37.04 35.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 109.321 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 54.5 m -79.9 2.22 24.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.448 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.498 ' CG ' ' O ' ' A' ' 6' ' ' TYR . 0.0 OUTLIER -71.82 -25.71 62.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 110.266 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 91.0 p -72.33 -30.73 65.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.17 . . . . 0.0 110.008 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -73.35 -50.28 22.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.452 ' O ' ' CB ' ' A' ' 16' ' ' SER . 1.3 pp -69.93 -31.92 49.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.355 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.499 ' O ' ' CG2' ' A' ' 17' ' ' THR . 0.3 OUTLIER -67.17 -39.79 86.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 110.352 179.978 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . 0.403 ' HB2' ' NH1' ' A' ' 14' ' ' ARG . 6.4 mtm105 -79.87 -32.67 40.43 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.11 . . . . 0.0 110.324 179.941 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.38 -32.94 49.16 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.156 . . . . 0.0 109.309 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.452 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 29.1 t -78.59 -6.23 55.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.016 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.499 ' CG2' ' O ' ' A' ' 13' ' ' ARG . 2.3 p . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 110.426 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 19.6 ptm . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.499 0.19 . . . . 0.0 110.977 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 68.2 m-20 -69.95 -30.22 67.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.335 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.92 -34.16 39.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.559 1.162 . . . . 0.0 109.281 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 94.9 t -79.52 -31.98 14.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 48.3 tt0 -79.72 -22.22 43.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.103 . . . . 0.0 110.308 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . 0.492 ' O ' ' CD ' ' A' ' 9' ' ' ARG . 29.0 t80 -79.95 -26.61 39.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 111.021 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.03 -36.76 35.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 14.2 t -80.11 4.05 18.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 110.42 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.492 ' CD ' ' O ' ' A' ' 6' ' ' TYR . 0.1 OUTLIER -71.19 -27.6 63.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 110.348 179.979 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 76.6 p -69.49 -29.3 66.91 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.46 1.1 . . . . 0.0 110.01 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -77.8 -43.25 31.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 47.6 mt -72.93 -33.68 44.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.096 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.499 ' O ' ' CG2' ' A' ' 17' ' ' THR . 27.5 ttp180 -64.24 -43.03 96.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 110.299 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -78.48 -30.35 47.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.536 1.147 . . . . 0.0 110.306 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -81.25 -16.72 51.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 13.1 t -103.8 16.81 25.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 110.004 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.499 ' CG2' ' O ' ' A' ' 13' ' ' ARG . 2.3 p . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 110.379 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.47 0.176 . . . . 0.0 110.996 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.0 t0 -69.88 -30.01 67.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 109.309 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -79.9 -39.06 31.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 73.4 t -73.89 -34.37 39.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 109.326 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 3.6 pp0? -79.89 -14.78 58.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.321 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . 0.436 ' CD1' ' C ' ' A' ' 6' ' ' TYR . 2.4 t80 -79.25 -38.16 36.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 110.967 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -72.34 -38.1 68.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.142 . . . . 0.0 109.348 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 5.5 p -59.04 -23.18 61.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.451 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.41 ' HA ' ' CG2' ' A' ' 12' ' ' ILE . 0.2 OUTLIER -75.1 -42.22 57.01 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.502 1.127 . . . . 0.0 110.338 179.968 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 60.4 p -54.76 -21.41 10.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.989 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.52 ' CB ' ' NH2' ' A' ' 14' ' ' ARG . . . -102.26 -21.19 14.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.562 1.164 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.415 HG21 ' N ' ' A' ' 13' ' ' ARG . 0.4 OUTLIER -79.46 -34.16 15.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 109.277 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.415 ' N ' HG21 ' A' ' 12' ' ' ILE . 0.2 OUTLIER -68.86 -42.46 77.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 110.298 -179.973 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . 0.52 ' NH2' ' CB ' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -80.0 -22.73 42.13 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.502 1.126 . . . . 0.0 110.306 179.982 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . 0.496 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -86.64 -36.1 18.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.103 . . . . 0.0 109.259 -179.934 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 22.7 t -74.45 -13.2 60.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 1.163 . . . . 0.0 110.035 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.448 ' CG2' ' HA ' ' A' ' 14' ' ' ARG . 9.8 t . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 110.436 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 21.2 ptp . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.467 0.175 . . . . 0.0 110.989 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . 0.409 ' HA ' ' CG ' ' A' ' 5' ' ' GLN . 1.0 OUTLIER -69.79 -29.97 67.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.519 1.137 . . . . 0.0 109.299 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.98 -36.26 36.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.304 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 83.3 t -77.58 -33.57 19.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 109.345 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' GLN . . . . . 0.409 ' CG ' ' HA ' ' A' ' 2' ' ' ASP . 3.9 pp0? -79.27 -13.69 59.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.108 . . . . 0.0 110.253 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . 0.5 ' O ' ' CG ' ' A' ' 9' ' ' ARG . 2.4 t80 -79.64 -36.77 37.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 110.966 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.5 mt -77.24 -36.8 54.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.304 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 2.2 p -80.05 3.82 19.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.35 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.5 ' CG ' ' O ' ' A' ' 6' ' ' TYR . 0.0 OUTLIER -71.64 -29.81 65.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 110.249 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 24.6 p -67.33 -42.88 82.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.026 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -69.33 -42.68 75.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 109.261 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.435 ' O ' ' N ' ' A' ' 16' ' ' SER . 38.1 mm -70.14 -33.14 53.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.117 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.5 ' O ' ' CG2' ' A' ' 17' ' ' THR . 4.3 ttm180 -55.3 -45.63 76.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.3 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 50.9 ttp85 -77.39 -35.28 54.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -77.46 -5.79 51.18 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.435 ' N ' ' O ' ' A' ' 12' ' ' ILE . 8.3 t -116.58 19.29 14.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.978 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.5 ' CG2' ' O ' ' A' ' 13' ' ' ARG . 2.3 p . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 110.369 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.537 0.208 . . . . 0.0 111.018 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -69.59 -27.15 64.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.437 1.086 . . . . 0.0 109.272 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.414 ' HG2' ' N ' ' A' ' 4' ' ' VAL . 0.1 OUTLIER -79.94 -33.98 39.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.166 . . . . 0.0 109.283 -179.967 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.414 ' N ' ' HG2' ' A' ' 3' ' ' LYS . 57.9 t -79.32 -31.46 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -79.56 -14.57 58.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.5 t80 -77.67 -43.45 31.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.414 1.071 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mt -73.96 -39.19 63.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 109.279 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 3.5 m -60.13 -35.64 75.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 110.409 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.02 -40.67 53.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 110.28 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 60.1 p -60.94 -21.27 63.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 109.952 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -69.83 -58.55 3.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.105 . . . . 0.0 109.286 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.445 ' O ' ' N ' ' A' ' 16' ' ' SER . 2.3 pp -72.23 -39.99 65.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.112 . . . . 0.0 109.317 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 15.0 ttp85 -52.79 -43.44 65.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.292 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 64.5 mtt-85 -71.67 -28.4 63.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.31 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -99.69 14.88 28.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 12' ' ' ILE . 6.3 t -133.04 18.92 4.09 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.437 1.085 . . . . 0.0 110.019 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' THR . . . . . . . . . . . . . 8.9 t -127.2 59.16 1.43 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.417 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 5.0 mp -115.58 -64.23 1.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.277 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.68 -60.79 2.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 110.264 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -91.23 151.99 43.5 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 0.0 111.011 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 165.48 31.17 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.531 1.806 . . . . 0.0 110.975 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -179.21 101.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 110.316 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' A' ' 25' ' ' CYS . 2.3 mt-30 -140.27 90.54 2.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 110.295 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . 64.05 -78.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 109.295 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.438 ' N ' ' O ' ' A' ' 23' ' ' GLN . 31.1 p . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 108.277 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.537 0.208 . . . . 0.0 111.018 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -69.59 -27.15 64.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.437 1.086 . . . . 0.0 109.272 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.414 ' HG2' ' N ' ' A' ' 4' ' ' VAL . 0.1 OUTLIER -79.94 -33.98 39.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.166 . . . . 0.0 109.283 -179.967 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.414 ' N ' ' HG2' ' A' ' 3' ' ' LYS . 57.9 t -79.32 -31.46 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -79.56 -14.57 58.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.5 t80 -77.67 -43.45 31.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.414 1.071 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mt -73.96 -39.19 63.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 109.279 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 3.5 m -60.13 -35.64 75.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 110.409 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.02 -40.67 53.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 110.28 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 60.1 p -60.94 -21.27 63.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 109.952 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -69.83 -58.55 3.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.105 . . . . 0.0 109.286 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.445 ' O ' ' N ' ' A' ' 16' ' ' SER . 2.3 pp -72.23 -39.99 65.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.112 . . . . 0.0 109.317 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 15.0 ttp85 -52.79 -43.44 65.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.292 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 64.5 mtt-85 -71.67 -28.4 63.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.31 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -99.69 14.88 28.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 12' ' ' ILE . 6.3 t -133.04 18.92 4.09 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.437 1.085 . . . . 0.0 110.019 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' THR . . . . . . . . . . . . . 8.9 t -127.2 59.16 1.43 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.417 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 5.0 mp -115.58 -64.23 1.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.277 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.68 -60.79 2.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 110.264 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -91.23 151.99 43.5 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 0.0 111.011 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 165.48 31.17 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.531 1.806 . . . . 0.0 110.975 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -179.21 101.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 110.316 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' A' ' 25' ' ' CYS . 2.3 mt-30 -140.27 90.54 2.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 110.295 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . 64.05 -78.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 109.295 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.438 ' N ' ' O ' ' A' ' 23' ' ' GLN . 31.1 p . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 108.277 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 71.3 mmm . . . . . 0 N--CA 1.453 -0.28 0 CA-C-O 120.513 0.197 . . . . 0.0 110.974 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -70.15 -29.4 66.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.436 1.085 . . . . 0.0 109.305 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -79.68 -39.7 30.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.313 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 46.7 t -73.76 -34.95 42.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 109.264 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 3.0 pp0? -79.77 -18.04 51.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.092 . . . . 0.0 110.311 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -78.64 -45.46 21.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 110.997 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 tt -72.04 -38.66 69.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 7.7 m -57.98 -41.1 82.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 110.385 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.437 ' O ' ' N ' ' A' ' 13' ' ' ARG . 49.8 mtp180 -72.41 -33.44 67.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 110.302 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.9 m -62.68 -38.4 90.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.957 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.417 ' HA ' ' NE ' ' A' ' 14' ' ' ARG . . . -78.79 -38.37 38.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.336 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.459 ' O ' ' CB ' ' A' ' 16' ' ' SER . 17.9 mm -70.28 -29.91 41.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.494 ' O ' ' CG2' ' A' ' 17' ' ' THR . 0.0 OUTLIER -64.67 -44.04 91.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.274 -179.959 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.417 ' NE ' ' HA ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -77.14 -31.21 55.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 110.325 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.406 ' N ' ' HG3' ' A' ' 14' ' ' ARG . . . -81.38 -19.18 43.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.459 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 26.9 t -100.24 14.3 31.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.024 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.494 ' CG2' ' O ' ' A' ' 13' ' ' ARG . 2.2 p -121.96 69.33 0.94 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.388 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 2.9 pt -148.74 41.91 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 69.42 -61.18 0.45 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 110.294 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -113.66 92.7 25.25 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 111.035 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 160.05 40.69 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.547 1.814 . . . . 0.0 110.977 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -178.67 110.54 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.325 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 14.5 pt20 -59.77 154.8 17.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.568 1.168 . . . . 0.0 110.276 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -160.89 -61.23 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.286 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 31.8 p . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.449 1.093 . . . . 0.0 108.293 -179.966 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 71.3 mmm . . . . . 0 N--CA 1.453 -0.28 0 CA-C-O 120.513 0.197 . . . . 0.0 110.974 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -70.15 -29.4 66.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.436 1.085 . . . . 0.0 109.305 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -79.68 -39.7 30.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.313 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 46.7 t -73.76 -34.95 42.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 109.264 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 3.0 pp0? -79.77 -18.04 51.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.092 . . . . 0.0 110.311 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -78.64 -45.46 21.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 110.997 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 tt -72.04 -38.66 69.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 7.7 m -57.98 -41.1 82.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 110.385 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.437 ' O ' ' N ' ' A' ' 13' ' ' ARG . 49.8 mtp180 -72.41 -33.44 67.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 110.302 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.9 m -62.68 -38.4 90.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.957 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.417 ' HA ' ' NE ' ' A' ' 14' ' ' ARG . . . -78.79 -38.37 38.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.336 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.459 ' O ' ' CB ' ' A' ' 16' ' ' SER . 17.9 mm -70.28 -29.91 41.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.494 ' O ' ' CG2' ' A' ' 17' ' ' THR . 0.0 OUTLIER -64.67 -44.04 91.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.274 -179.959 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.417 ' NE ' ' HA ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -77.14 -31.21 55.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 110.325 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.406 ' N ' ' HG3' ' A' ' 14' ' ' ARG . . . -81.38 -19.18 43.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.459 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 26.9 t -100.24 14.3 31.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.024 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.494 ' CG2' ' O ' ' A' ' 13' ' ' ARG . 2.2 p -121.96 69.33 0.94 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.388 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 2.9 pt -148.74 41.91 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 69.42 -61.18 0.45 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 110.294 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -113.66 92.7 25.25 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 111.035 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 160.05 40.69 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.547 1.814 . . . . 0.0 110.977 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -178.67 110.54 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.325 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 14.5 pt20 -59.77 154.8 17.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.568 1.168 . . . . 0.0 110.276 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -160.89 -61.23 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.286 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 31.8 p . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.449 1.093 . . . . 0.0 108.293 -179.966 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.8 ttt . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.512 0.196 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 61.5 t0 -75.61 -28.36 58.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.329 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -79.81 -34.35 39.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 68.8 t -79.74 -32.36 14.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 109.28 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 3.5 tp-100 -77.17 -13.16 59.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.334 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 5.6 t80 -77.63 -43.94 29.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 111.063 179.936 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.0 mt -72.79 -39.3 66.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 109.271 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 16.2 m -59.6 -44.33 93.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 110.394 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.497 ' O ' ' CG ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -72.01 -32.07 66.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 0.0 110.326 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 2.1 m -73.57 -36.01 65.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.991 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.441 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -71.31 -45.77 62.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.459 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 2.5 pp -70.47 -34.59 58.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.497 ' CG ' ' O ' ' A' ' 9' ' ' ARG . 4.4 mmt85 -63.4 -48.39 78.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 0.0 110.294 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -77.66 -26.13 50.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 110.235 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.441 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -79.89 -29.09 39.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.27 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.441 ' N ' ' O ' ' A' ' 12' ' ' ILE . 10.9 t -86.21 2.44 47.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.557 1.16 . . . . 0.0 110.021 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.489 ' CG2' ' O ' ' A' ' 13' ' ' ARG . 14.2 p -108.6 62.91 0.61 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.543 1.152 . . . . 0.0 110.413 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 24.3 pt -152.61 44.84 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 109.263 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 6.4 tt0 67.28 163.5 0.19 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.32 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.9 ptt? -85.81 152.25 56.4 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 111.011 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 148.31 34.85 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.509 1.794 . . . . 0.0 110.999 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -150.31 95.37 2.25 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 110.281 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 10.1 pt20 -171.84 162.35 6.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 110.263 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -71.22 172.63 8.94 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.477 1.111 . . . . 0.0 109.292 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 108.3 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.8 ttt . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.512 0.196 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 61.5 t0 -75.61 -28.36 58.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.329 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -79.81 -34.35 39.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 68.8 t -79.74 -32.36 14.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 109.28 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 3.5 tp-100 -77.17 -13.16 59.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.334 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 5.6 t80 -77.63 -43.94 29.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 111.063 179.936 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.0 mt -72.79 -39.3 66.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 109.271 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 16.2 m -59.6 -44.33 93.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 110.394 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.497 ' O ' ' CG ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -72.01 -32.07 66.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 0.0 110.326 179.969 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 2.1 m -73.57 -36.01 65.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.991 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.441 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -71.31 -45.77 62.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.459 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 2.5 pp -70.47 -34.59 58.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.497 ' CG ' ' O ' ' A' ' 9' ' ' ARG . 4.4 mmt85 -63.4 -48.39 78.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 0.0 110.294 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -77.66 -26.13 50.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 110.235 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.441 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -79.89 -29.09 39.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.27 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.441 ' N ' ' O ' ' A' ' 12' ' ' ILE . 10.9 t -86.21 2.44 47.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.557 1.16 . . . . 0.0 110.021 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.489 ' CG2' ' O ' ' A' ' 13' ' ' ARG . 14.2 p -108.6 62.91 0.61 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.543 1.152 . . . . 0.0 110.413 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 24.3 pt -152.61 44.84 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 109.263 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 6.4 tt0 67.28 163.5 0.19 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.32 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.9 ptt? -85.81 152.25 56.4 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 111.011 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 148.31 34.85 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.509 1.794 . . . . 0.0 110.999 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -150.31 95.37 2.25 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 110.281 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 10.1 pt20 -171.84 162.35 6.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 110.263 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -71.22 172.63 8.94 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.477 1.111 . . . . 0.0 109.292 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 108.3 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.0 ttm . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.482 0.182 . . . . 0.0 110.984 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -79.96 -23.82 41.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.87 -33.28 40.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 70.9 t -79.94 -30.69 13.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.11 . . . . 0.0 109.305 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 1.5 mm-40 -79.97 -16.42 55.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 110.314 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 21.6 t80 -77.47 -39.88 45.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.142 . . . . 0.0 110.949 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.4 -35.51 65.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 109.286 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 3.3 m -59.79 -32.26 70.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.405 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.414 ' HA ' ' CG1' ' A' ' 12' ' ' ILE . 21.1 ttt85 -72.52 -32.08 65.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.274 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' SER . . . . . 0.434 ' HA ' ' CD ' ' A' ' 13' ' ' ARG . 57.1 p -78.28 -16.69 57.53 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.521 1.138 . . . . 0.0 110.0 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -91.7 -39.54 11.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.34 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.422 ' O ' ' N ' ' A' ' 16' ' ' SER . 2.5 pp -72.35 -39.1 62.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.495 ' O ' ' CG2' ' A' ' 17' ' ' THR . 13.2 ptm180 -65.62 -37.67 87.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.264 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.401 ' N ' ' CG ' ' A' ' 13' ' ' ARG . 6.2 mtm-85 -79.65 -34.24 40.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.12 . . . . 0.0 110.298 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -77.71 -30.48 51.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.331 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.422 ' N ' ' O ' ' A' ' 12' ' ' ILE . 15.6 t -82.07 -1.8 49.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 110.006 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.495 ' CG2' ' O ' ' A' ' 13' ' ' ARG . 2.2 p -107.21 71.88 0.85 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 110.394 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 9.8 mm -109.1 -63.38 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.125 . . . . 0.0 109.284 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 13.2 tp10 -174.02 -59.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 110.323 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 17.4 mmt -104.29 152.5 39.25 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.111 . . . . 0.0 111.003 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 68.01 5.86 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.486 1.782 . . . . 0.0 111.004 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 16.4 pt20 40.15 68.99 0.34 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.292 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER 65.29 159.41 0.11 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 110.296 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -156.13 -61.13 0.1 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.2 m . . . . . 0 C--N 1.326 -0.432 0 O-C-N 124.481 1.113 . . . . 0.0 108.308 179.994 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.468 0.175 . . . . 0.0 110.998 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 27.4 t70 -69.88 -26.65 64.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.326 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -79.29 -34.52 42.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 59.6 t -79.43 -31.21 14.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -79.46 -15.58 57.55 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.494 1.121 . . . . 0.0 110.293 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . 0.486 ' O ' ' CG ' ' A' ' 9' ' ' ARG . 29.1 t80 -77.89 -33.68 51.86 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 111.001 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -79.32 -37.6 37.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.26 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 25.1 m -79.94 3.58 19.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 110.402 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.486 ' CG ' ' O ' ' A' ' 6' ' ' TYR . 0.0 OUTLIER -71.61 -27.34 63.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 110.331 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.05 -41.34 77.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 110.015 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -66.49 -40.85 89.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.341 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.405 ' O ' ' N ' ' A' ' 16' ' ' SER . 78.3 mt -74.6 -41.25 48.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.316 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.499 ' O ' ' CG2' ' A' ' 17' ' ' THR . 0.0 OUTLIER -64.09 -39.57 94.34 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.29 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 15.2 mtt85 -78.1 -35.18 49.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.138 . . . . 0.0 110.266 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.05 -19.54 54.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.405 ' N ' ' O ' ' A' ' 12' ' ' ILE . 22.1 t -98.41 12.98 33.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 109.949 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.499 ' CG2' ' O ' ' A' ' 13' ' ' ARG . 2.1 p -121.68 99.63 6.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 110.396 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.446 ' CD1' ' O ' ' A' ' 17' ' ' THR . 5.6 mm -134.29 36.97 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 20.1 tt0 -159.1 -59.28 0.07 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 110.311 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -143.9 92.68 6.3 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.552 1.157 . . . . 0.0 110.982 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 84.66 1.62 Allowed 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.503 1.791 . . . . 0.0 110.951 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -161.36 103.16 1.24 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 110.25 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 7.0 tp-100 -168.33 113.53 0.64 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.094 . . . . 0.0 110.294 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -99.09 66.74 1.56 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 109.3 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.535 1.147 . . . . 0.0 108.331 179.969 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.7 mmt . . . . . 0 N--CA 1.454 -0.238 0 CA-C-O 120.519 0.199 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 26.6 m-20 -69.64 -26.64 64.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.107 . . . . 0.0 109.271 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -79.96 -38.99 31.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 57.6 t -73.91 -34.41 39.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.334 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 39.4 mm-40 -79.86 -17.28 53.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.147 . . . . 0.0 110.315 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 12.6 t80 -76.08 -39.42 55.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 110.946 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -72.38 -39.21 68.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 30.6 p -56.95 -36.99 70.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.416 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.466 ' HA ' ' CG1' ' A' ' 12' ' ' ILE . 3.8 mtp180 -72.27 -32.96 67.12 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.509 1.131 . . . . 0.0 110.316 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 4.3 m -75.03 -35.85 61.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 110.014 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -71.55 -44.58 64.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.353 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.466 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 2.6 pp -70.93 -36.08 62.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 109.347 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.431 ' CG ' ' O ' ' A' ' 9' ' ' ARG . 13.6 mtt85 -61.45 -43.26 99.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 110.311 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.449 ' HA ' ' CG2' ' A' ' 17' ' ' THR . 0.7 OUTLIER -80.04 -32.97 39.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.31 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.417 ' N ' ' HG3' ' A' ' 14' ' ' ARG . . . -71.67 -37.8 70.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.261 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.9 t -77.5 -9.95 59.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 109.996 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.485 ' O ' ' CG2' ' A' ' 17' ' ' THR . 6.0 t -120.99 50.89 1.3 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 110.417 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 2.1 tp -97.11 -42.14 11.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 58.75 169.64 0.06 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.156 . . . . 0.0 110.351 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' MET . . . . . 0.475 ' N ' ' CD ' ' A' ' 21' ' ' PRO . 0.0 OUTLIER -79.79 -52.17 1.09 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 111.036 179.947 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' PRO . . . . . 0.475 ' CD ' ' N ' ' A' ' 20' ' ' MET . 18.4 Cg_endo -74.93 146.53 33.05 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.518 1.799 . . . . 0.0 111.001 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 32.9 tt0 -120.86 81.0 1.71 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.145 . . . . 0.0 110.329 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 63.48 114.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 110.313 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -123.56 130.76 53.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.341 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 29.2 t . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 108.299 179.987 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.7 mmt . . . . . 0 N--CA 1.454 -0.238 0 CA-C-O 120.519 0.199 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 26.6 m-20 -69.64 -26.64 64.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.107 . . . . 0.0 109.271 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -79.96 -38.99 31.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 57.6 t -73.91 -34.41 39.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.334 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 39.4 mm-40 -79.86 -17.28 53.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.147 . . . . 0.0 110.315 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 12.6 t80 -76.08 -39.42 55.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 110.946 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -72.38 -39.21 68.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 30.6 p -56.95 -36.99 70.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.416 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.466 ' HA ' ' CG1' ' A' ' 12' ' ' ILE . 3.8 mtp180 -72.27 -32.96 67.12 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.509 1.131 . . . . 0.0 110.316 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 4.3 m -75.03 -35.85 61.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 110.014 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -71.55 -44.58 64.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.353 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.466 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 2.6 pp -70.93 -36.08 62.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 109.347 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.431 ' CG ' ' O ' ' A' ' 9' ' ' ARG . 13.6 mtt85 -61.45 -43.26 99.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 110.311 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.449 ' HA ' ' CG2' ' A' ' 17' ' ' THR . 0.7 OUTLIER -80.04 -32.97 39.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.31 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.417 ' N ' ' HG3' ' A' ' 14' ' ' ARG . . . -71.67 -37.8 70.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.261 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.9 t -77.5 -9.95 59.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 109.996 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.485 ' O ' ' CG2' ' A' ' 17' ' ' THR . 6.0 t -120.99 50.89 1.3 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 110.417 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 2.1 tp -97.11 -42.14 11.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 58.75 169.64 0.06 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.156 . . . . 0.0 110.351 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' MET . . . . . 0.475 ' N ' ' CD ' ' A' ' 21' ' ' PRO . 0.0 OUTLIER -79.79 -52.17 1.09 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 111.036 179.947 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' PRO . . . . . 0.475 ' CD ' ' N ' ' A' ' 20' ' ' MET . 18.4 Cg_endo -74.93 146.53 33.05 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.518 1.799 . . . . 0.0 111.001 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 32.9 tt0 -120.86 81.0 1.71 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.145 . . . . 0.0 110.329 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 63.48 114.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 110.313 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -123.56 130.76 53.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.341 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 29.2 t . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 108.299 179.987 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.2 tpp . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.563 0.22 . . . . 0.0 111.031 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 35.4 t0 -69.98 -27.77 64.99 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.11 . . . . 0.0 109.3 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 9.4 mttt -79.64 -34.64 40.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 60.8 t -79.53 -32.13 14.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -78.22 -11.02 59.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 110.32 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 51.0 t80 -77.96 -43.92 28.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.966 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -72.19 -36.43 69.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 0.0 109.239 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 11.0 m -55.87 -40.93 73.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.11 . . . . 0.0 110.441 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.463 ' HA ' ' CG1' ' A' ' 12' ' ' ILE . 0.1 OUTLIER -72.3 -33.27 67.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 110.314 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.25 -29.77 68.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.125 . . . . 0.0 110.035 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -78.0 -49.75 13.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.463 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 1.7 pp -69.65 -26.42 30.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.257 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 12.6 mtp85 -55.12 -50.54 68.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.569 1.168 . . . . 0.0 110.298 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -79.9 -30.68 40.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.43 1.081 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.56 -28.18 65.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.336 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.4 ' N ' ' O ' ' A' ' 12' ' ' ILE . 0.4 OUTLIER -99.96 8.1 44.31 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.139 . . . . 0.0 109.997 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' THR . . . . . . . . . . . . . 1.3 m -121.3 93.35 3.99 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 110.431 179.956 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 4.3 mp -140.43 -67.81 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.15 . . . . 0.0 109.316 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER 173.11 -60.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 110.294 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' MET . . . . . 0.474 ' N ' ' CD ' ' A' ' 21' ' ' PRO . 0.0 OUTLIER -79.86 -52.15 1.08 Allowed Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 110.968 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' PRO . . . . . 0.474 ' CD ' ' N ' ' A' ' 20' ' ' MET . 18.3 Cg_endo -75.03 100.1 1.32 Allowed 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.471 1.774 . . . . 0.0 111.033 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 68.1 mt-30 -143.44 88.66 2.02 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.12 . . . . 0.0 110.308 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 58.3 mt-30 65.43 72.93 0.41 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.308 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . 49.75 72.42 0.32 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.4 t . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 108.27 -179.963 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.542 0.21 . . . . 0.0 111.035 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -70.09 -27.79 64.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.334 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.83 -34.32 39.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 89.5 t -79.73 -32.21 14.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 1.2 mm100 -78.16 -18.37 55.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 110.312 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 7.6 t80 -78.62 -43.23 26.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.564 1.165 . . . . 0.0 111.047 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.5 mt -72.69 -39.67 66.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 13.8 m -52.09 -39.38 59.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.091 . . . . 0.0 110.402 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -73.75 -39.07 64.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.109 . . . . 0.0 110.322 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 69.7 m -79.0 0.91 25.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 109.999 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.413 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -109.63 -35.22 6.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 109.273 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 1.1 pp -80.02 -35.93 16.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.271 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.423 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 14.2 ptp180 -68.45 -39.41 81.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.487 1.117 . . . . 0.0 110.269 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.457 ' HA ' ' CG2' ' A' ' 17' ' ' THR . 0.0 OUTLIER -79.96 -29.19 39.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.437 1.086 . . . . 0.0 110.259 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.445 ' O ' ' CG1' ' A' ' 18' ' ' ILE . . . -80.98 -31.26 34.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 9.5 t -85.01 -6.98 59.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.012 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.493 ' O ' ' CG2' ' A' ' 17' ' ' THR . 10.9 t -118.27 58.25 0.83 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.399 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.445 ' CG1' ' O ' ' A' ' 15' ' ' ALA . 0.5 OUTLIER -145.12 -48.91 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.315 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 80.4 mm-40 63.94 145.24 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.473 1.108 . . . . 0.0 110.307 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -113.54 152.15 45.12 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 110.981 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 109.21 2.89 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.475 1.776 . . . . 0.0 110.957 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 14.0 pt20 -162.35 67.92 0.24 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.084 . . . . 0.0 110.288 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 5.4 tt0 -152.71 141.23 20.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 110.326 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -45.29 123.29 3.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.35 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.125 . . . . 0.0 108.321 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.539 0.209 . . . . 0.0 111.025 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . 0.422 ' HA ' ' CG ' ' A' ' 5' ' ' GLN . 25.4 t0 -70.17 -31.04 68.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 0.0 109.283 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 4.0 tmtm? -80.0 -38.67 31.6 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.318 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 48.7 t -74.44 -34.51 36.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 109.344 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . 0.422 ' CG ' ' HA ' ' A' ' 2' ' ' ASP . 1.0 OUTLIER -79.96 -20.35 45.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 110.308 179.958 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 2.5 t80 -74.13 -36.02 64.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.154 . . . . 0.0 111.044 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.08 -41.35 64.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.34 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 2.3 p -53.85 -40.01 66.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.381 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -73.41 -36.6 66.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.23 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.52 -34.78 74.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 109.975 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -76.72 -35.89 57.54 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.505 1.128 . . . . 0.0 109.278 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 94.5 mt -72.84 -41.34 61.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.286 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.49 ' O ' ' CG2' ' A' ' 17' ' ' THR . 0.0 OUTLIER -65.35 -37.69 87.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 110.323 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 2.7 tpm_? -80.07 -32.54 39.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 110.262 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.55 -31.73 47.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 9.5 t -80.37 -3.92 51.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 110.043 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.49 ' CG2' ' O ' ' A' ' 13' ' ' ARG . 2.3 p -103.9 63.54 0.77 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 110.369 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 94.2 mt -133.66 -64.05 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.302 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER 179.11 -36.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 110.312 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -114.01 92.58 26.57 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 110.991 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 166.81 28.37 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.51 1.795 . . . . 0.0 110.96 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 51.91 80.69 0.09 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.452 1.095 . . . . 0.0 110.28 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 30.3 tp60 -56.3 146.74 22.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 110.258 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . 51.1 66.65 1.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.327 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 8.0 t . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 108.282 -179.964 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.1 mtt . . . . . 0 N--CA 1.454 -0.255 0 CA-C-O 120.486 0.184 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 21.8 t0 -69.85 -30.43 67.91 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.136 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.18 -37.53 33.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 57.6 t -73.97 -33.69 37.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 9.0 pt20 -80.05 -13.87 58.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.321 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . 0.465 ' CD1' ' C ' ' A' ' 6' ' ' TYR . 3.1 t80 -79.32 -32.94 43.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 110.992 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -76.71 -46.96 23.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.429 1.08 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 7.3 t -61.73 -23.46 66.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 110.416 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -74.82 -32.61 62.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 110.304 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 56.3 p -65.22 -24.21 67.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.132 . . . . 0.0 109.957 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -95.55 -25.04 16.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.421 ' O ' ' N ' ' A' ' 16' ' ' SER . 65.9 mt -79.98 -34.72 15.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 0.0 109.272 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.458 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 8.2 ptm180 -66.54 -44.29 82.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 0.0 110.261 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.458 ' N ' ' CG ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -80.02 -18.67 49.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 110.312 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -88.69 -33.81 17.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 109.324 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.421 ' N ' ' O ' ' A' ' 12' ' ' ILE . 5.4 t -83.03 -7.23 59.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.042 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.497 ' O ' ' CG2' ' A' ' 17' ' ' THR . 12.6 t -115.5 60.81 0.7 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 110.41 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -155.31 -46.12 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.291 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -153.01 84.8 1.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 110.314 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -159.52 161.93 26.23 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 110.99 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 133.97 17.17 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.465 1.771 . . . . 0.0 111.012 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -123.63 74.24 1.25 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.119 . . . . 0.0 110.331 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER 179.68 75.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.307 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . 71.57 -62.07 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 4.6 t . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 108.286 179.994 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.1 mtt . . . . . 0 N--CA 1.454 -0.255 0 CA-C-O 120.486 0.184 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 21.8 t0 -69.85 -30.43 67.91 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.136 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.18 -37.53 33.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 57.6 t -73.97 -33.69 37.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 9.0 pt20 -80.05 -13.87 58.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.321 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . 0.465 ' CD1' ' C ' ' A' ' 6' ' ' TYR . 3.1 t80 -79.32 -32.94 43.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 110.992 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -76.71 -46.96 23.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.429 1.08 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 7.3 t -61.73 -23.46 66.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 110.416 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -74.82 -32.61 62.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 110.304 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 56.3 p -65.22 -24.21 67.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.132 . . . . 0.0 109.957 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -95.55 -25.04 16.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.421 ' O ' ' N ' ' A' ' 16' ' ' SER . 65.9 mt -79.98 -34.72 15.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 0.0 109.272 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.458 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 8.2 ptm180 -66.54 -44.29 82.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 0.0 110.261 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.458 ' N ' ' CG ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -80.02 -18.67 49.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 110.312 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -88.69 -33.81 17.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 109.324 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.421 ' N ' ' O ' ' A' ' 12' ' ' ILE . 5.4 t -83.03 -7.23 59.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.042 179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.497 ' O ' ' CG2' ' A' ' 17' ' ' THR . 12.6 t -115.5 60.81 0.7 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 110.41 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -155.31 -46.12 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.291 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -153.01 84.8 1.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 110.314 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -159.52 161.93 26.23 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 110.99 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 133.97 17.17 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.465 1.771 . . . . 0.0 111.012 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -123.63 74.24 1.25 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.119 . . . . 0.0 110.331 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER 179.68 75.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.307 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . 71.57 -62.07 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 4.6 t . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 108.286 179.994 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.487 0.184 . . . . 0.0 111.007 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -70.95 -29.91 66.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.138 . . . . 0.0 109.254 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -80.19 -37.38 33.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 61.3 t -74.14 -33.6 35.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.128 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 8.8 pt20 -80.08 -16.19 55.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 110.32 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . 0.498 ' O ' ' CG ' ' A' ' 9' ' ' ARG . 35.6 t80 -80.04 -30.0 39.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 111.01 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -79.96 -37.04 35.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 109.321 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 54.5 m -79.9 2.22 24.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.448 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.498 ' CG ' ' O ' ' A' ' 6' ' ' TYR . 0.0 OUTLIER -71.82 -25.71 62.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 110.266 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 91.0 p -72.33 -30.73 65.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.17 . . . . 0.0 110.008 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -73.35 -50.28 22.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.452 ' O ' ' CB ' ' A' ' 16' ' ' SER . 1.3 pp -69.93 -31.92 49.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.355 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.499 ' O ' ' CG2' ' A' ' 17' ' ' THR . 0.3 OUTLIER -67.17 -39.79 86.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 110.352 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.403 ' HB2' ' NH1' ' A' ' 14' ' ' ARG . 6.4 mtm105 -79.87 -32.67 40.43 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.11 . . . . 0.0 110.324 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.38 -32.94 49.16 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.156 . . . . 0.0 109.309 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.452 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 29.1 t -78.59 -6.23 55.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.016 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.499 ' CG2' ' O ' ' A' ' 13' ' ' ARG . 2.3 p -101.57 66.82 1.1 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 110.426 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 96.9 mt -131.78 -62.95 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 109.292 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -168.02 169.04 11.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.299 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.4 mmt -133.47 154.24 80.77 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.9 72.45 4.58 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.487 1.782 . . . . 0.0 111.029 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.4 tp60 50.04 84.37 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.312 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 3.7 pt20 -74.05 67.69 1.32 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.518 1.136 . . . . 0.0 110.277 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -89.56 -61.15 1.76 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 109.286 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 8.8 m . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 108.294 -179.994 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.487 0.184 . . . . 0.0 111.007 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -70.95 -29.91 66.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.138 . . . . 0.0 109.254 -179.945 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -80.19 -37.38 33.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 61.3 t -74.14 -33.6 35.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.128 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 8.8 pt20 -80.08 -16.19 55.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 110.32 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . 0.498 ' O ' ' CG ' ' A' ' 9' ' ' ARG . 35.6 t80 -80.04 -30.0 39.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 111.01 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -79.96 -37.04 35.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 109.321 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 54.5 m -79.9 2.22 24.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.448 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.498 ' CG ' ' O ' ' A' ' 6' ' ' TYR . 0.0 OUTLIER -71.82 -25.71 62.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 110.266 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 91.0 p -72.33 -30.73 65.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.17 . . . . 0.0 110.008 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -73.35 -50.28 22.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.452 ' O ' ' CB ' ' A' ' 16' ' ' SER . 1.3 pp -69.93 -31.92 49.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.355 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.499 ' O ' ' CG2' ' A' ' 17' ' ' THR . 0.3 OUTLIER -67.17 -39.79 86.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 110.352 179.978 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.403 ' HB2' ' NH1' ' A' ' 14' ' ' ARG . 6.4 mtm105 -79.87 -32.67 40.43 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.11 . . . . 0.0 110.324 179.941 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.38 -32.94 49.16 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.156 . . . . 0.0 109.309 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.452 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 29.1 t -78.59 -6.23 55.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.016 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.499 ' CG2' ' O ' ' A' ' 13' ' ' ARG . 2.3 p -101.57 66.82 1.1 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 110.426 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 96.9 mt -131.78 -62.95 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 109.292 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -168.02 169.04 11.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.299 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.4 mmt -133.47 154.24 80.77 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.9 72.45 4.58 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.487 1.782 . . . . 0.0 111.029 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.4 tp60 50.04 84.37 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.312 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 3.7 pt20 -74.05 67.69 1.32 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.518 1.136 . . . . 0.0 110.277 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -89.56 -61.15 1.76 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 109.286 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 8.8 m . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 108.294 -179.994 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 19.6 ptm . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.499 0.19 . . . . 0.0 110.977 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 68.2 m-20 -69.95 -30.22 67.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.335 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.92 -34.16 39.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.559 1.162 . . . . 0.0 109.281 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 94.9 t -79.52 -31.98 14.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 48.3 tt0 -79.72 -22.22 43.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.103 . . . . 0.0 110.308 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . 0.492 ' O ' ' CD ' ' A' ' 9' ' ' ARG . 29.0 t80 -79.95 -26.61 39.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 111.021 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.03 -36.76 35.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 14.2 t -80.11 4.05 18.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 110.42 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.492 ' CD ' ' O ' ' A' ' 6' ' ' TYR . 0.1 OUTLIER -71.19 -27.6 63.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 110.348 179.979 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 76.6 p -69.49 -29.3 66.91 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.46 1.1 . . . . 0.0 110.01 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -77.8 -43.25 31.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 47.6 mt -72.93 -33.68 44.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.096 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.499 ' O ' ' CG2' ' A' ' 17' ' ' THR . 27.5 ttp180 -64.24 -43.03 96.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 110.299 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -78.48 -30.35 47.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.536 1.147 . . . . 0.0 110.306 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -81.25 -16.72 51.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 13.1 t -103.8 16.81 25.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 110.004 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.499 ' CG2' ' O ' ' A' ' 13' ' ' ARG . 2.3 p -122.6 46.59 2.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 110.379 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -159.12 47.45 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 0.0 109.277 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . 0.402 ' OE2' ' CB ' ' A' ' 22' ' ' GLN . 1.3 tt0 -75.59 67.72 2.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 110.29 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' MET . . . . . 0.481 ' N ' ' CD ' ' A' ' 21' ' ' PRO . 0.0 OUTLIER -79.84 -52.13 1.09 Allowed Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 111.021 179.963 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' PRO . . . . . 0.481 ' CD ' ' N ' ' A' ' 20' ' ' MET . 18.3 Cg_endo -74.98 101.31 1.45 Allowed 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.493 1.786 . . . . 0.0 110.98 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.402 ' CB ' ' OE2' ' A' ' 19' ' ' GLU . 0.4 OUTLIER -172.78 101.52 0.14 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.525 1.141 . . . . 0.0 110.337 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 1.6 mp0 -71.66 153.53 42.01 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.525 1.14 . . . . 0.0 110.325 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -122.99 -61.11 1.46 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 109.271 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 108.368 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.47 0.176 . . . . 0.0 110.996 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.0 t0 -69.88 -30.01 67.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 109.309 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -79.9 -39.06 31.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 73.4 t -73.89 -34.37 39.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 109.326 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 3.6 pp0? -79.89 -14.78 58.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.321 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . 0.436 ' CD1' ' C ' ' A' ' 6' ' ' TYR . 2.4 t80 -79.25 -38.16 36.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 110.967 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -72.34 -38.1 68.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.142 . . . . 0.0 109.348 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 5.5 p -59.04 -23.18 61.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.451 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.41 ' HA ' ' CG2' ' A' ' 12' ' ' ILE . 0.2 OUTLIER -75.1 -42.22 57.01 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.502 1.127 . . . . 0.0 110.338 179.968 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 60.4 p -54.76 -21.41 10.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.989 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.52 ' CB ' ' NH2' ' A' ' 14' ' ' ARG . . . -102.26 -21.19 14.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.562 1.164 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.415 HG21 ' N ' ' A' ' 13' ' ' ARG . 0.4 OUTLIER -79.46 -34.16 15.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 109.277 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.415 ' N ' HG21 ' A' ' 12' ' ' ILE . 0.2 OUTLIER -68.86 -42.46 77.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 110.298 -179.973 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . 0.52 ' NH2' ' CB ' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -80.0 -22.73 42.13 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.502 1.126 . . . . 0.0 110.306 179.982 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.496 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -86.64 -36.1 18.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.103 . . . . 0.0 109.259 -179.934 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.448 ' O ' ' CA ' ' A' ' 21' ' ' PRO . 22.7 t -74.45 -13.2 60.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 1.163 . . . . 0.0 110.035 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.448 ' CG2' ' HA ' ' A' ' 14' ' ' ARG . 9.8 t -108.07 47.56 0.89 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 110.436 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -111.53 -16.68 8.98 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 5.9 pt-20 -151.03 -56.89 0.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 110.279 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' MET . . . . . 0.459 ' CG ' ' O ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -153.65 93.03 3.08 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.458 1.099 . . . . 0.0 111.025 179.999 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' PRO . . . . . 0.448 ' CA ' ' O ' ' A' ' 16' ' ' SER . 18.3 Cg_endo -74.97 115.7 4.37 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.439 1.757 . . . . 0.0 110.975 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -172.0 83.89 0.07 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 110.323 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER 58.23 161.81 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 110.273 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.33 144.27 51.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 109.27 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 65.5 m . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 108.315 -179.997 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 21.2 ptp . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.467 0.175 . . . . 0.0 110.989 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . 0.409 ' HA ' ' CG ' ' A' ' 5' ' ' GLN . 1.0 OUTLIER -69.79 -29.97 67.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.519 1.137 . . . . 0.0 109.299 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.98 -36.26 36.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.304 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 83.3 t -77.58 -33.57 19.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 109.345 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . 0.409 ' CG ' ' HA ' ' A' ' 2' ' ' ASP . 3.9 pp0? -79.27 -13.69 59.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.108 . . . . 0.0 110.253 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . 0.5 ' O ' ' CG ' ' A' ' 9' ' ' ARG . 2.4 t80 -79.64 -36.77 37.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 110.966 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.5 mt -77.24 -36.8 54.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.304 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 2.2 p -80.05 3.82 19.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.35 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.5 ' CG ' ' O ' ' A' ' 6' ' ' TYR . 0.0 OUTLIER -71.64 -29.81 65.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 110.249 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 24.6 p -67.33 -42.88 82.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.026 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -69.33 -42.68 75.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 109.261 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.435 ' O ' ' N ' ' A' ' 16' ' ' SER . 38.1 mm -70.14 -33.14 53.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.117 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.5 ' O ' ' CG2' ' A' ' 17' ' ' THR . 4.3 ttm180 -55.3 -45.63 76.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.3 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 50.9 ttp85 -77.39 -35.28 54.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.461 ' O ' ' CD1' ' A' ' 18' ' ' ILE . . . -77.46 -5.79 51.18 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.435 ' N ' ' O ' ' A' ' 12' ' ' ILE . 8.3 t -116.58 19.29 14.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.978 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.5 ' CG2' ' O ' ' A' ' 13' ' ' ARG . 2.3 p -121.73 30.9 6.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 110.369 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.507 ' N ' ' CD1' ' A' ' 18' ' ' ILE . 0.2 OUTLIER -130.16 -44.86 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 109.29 179.988 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . 0.423 ' N ' HG12 ' A' ' 18' ' ' ILE . 6.0 pt-20 -179.68 70.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.108 . . . . 0.0 110.308 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 7.9 mtp -126.93 152.07 74.89 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 111.034 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 65.68 6.08 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.486 1.782 . . . . 0.0 111.01 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 38.94 90.81 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.278 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -38.91 144.06 0.13 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.13 . . . . 0.0 110.296 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -111.19 -61.19 1.73 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.441 1.088 . . . . 0.0 109.298 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 4.8 t . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 108.287 179.987 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.537 0.208 . . . . 0.0 111.018 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -69.59 -27.15 64.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.437 1.086 . . . . 0.0 109.272 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 3' ' ' LYS . . . . . 0.413 ' HG2' ' N ' ' A' ' 4' ' ' VAL . 0.1 OUTLIER -79.94 -33.98 39.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.166 . . . . 0.0 109.283 -179.967 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.413 ' N ' ' HG2' ' A' ' 3' ' ' LYS . 57.9 t -79.32 -31.46 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -79.56 -14.57 58.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.5 t80 -77.67 -43.45 31.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.414 1.071 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mt -73.96 -39.19 63.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 109.279 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 3.5 m -60.13 -35.64 75.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 110.409 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.02 -40.67 53.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 110.28 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 60.1 p -60.94 -21.27 63.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 109.952 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -69.83 -58.55 3.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.105 . . . . 0.0 109.286 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.445 ' O ' ' N ' ' A' ' 16' ' ' SER . 2.3 pp -72.23 -39.99 65.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.112 . . . . 0.0 109.317 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 15.0 ttp85 -52.79 -43.44 65.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.292 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 64.5 mtt-85 -71.67 -28.4 63.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.31 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -99.69 14.88 28.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 12' ' ' ILE . 6.3 t -133.04 18.92 4.09 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.437 1.085 . . . . 0.0 110.019 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.569 ' O ' HG23 ' A' ' 17' ' ' THR . 8.9 t . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.417 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.537 0.208 . . . . 0.0 111.018 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -69.59 -27.15 64.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.437 1.086 . . . . 0.0 109.272 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 3' ' ' LYS . . . . . 0.413 ' HG2' ' N ' ' A' ' 4' ' ' VAL . 0.1 OUTLIER -79.94 -33.98 39.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.166 . . . . 0.0 109.283 -179.967 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.413 ' N ' ' HG2' ' A' ' 3' ' ' LYS . 57.9 t -79.32 -31.46 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -79.56 -14.57 58.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.5 t80 -77.67 -43.45 31.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.414 1.071 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mt -73.96 -39.19 63.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 109.279 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 3.5 m -60.13 -35.64 75.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 110.409 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.02 -40.67 53.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 110.28 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 60.1 p -60.94 -21.27 63.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 109.952 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -69.83 -58.55 3.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.105 . . . . 0.0 109.286 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.445 ' O ' ' N ' ' A' ' 16' ' ' SER . 2.3 pp -72.23 -39.99 65.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.112 . . . . 0.0 109.317 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 15.0 ttp85 -52.79 -43.44 65.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.292 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 64.5 mtt-85 -71.67 -28.4 63.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.31 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -99.69 14.88 28.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 12' ' ' ILE . 6.3 t -133.04 18.92 4.09 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.437 1.085 . . . . 0.0 110.019 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.569 ' O ' HG23 ' A' ' 17' ' ' THR . 8.9 t . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.417 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 71.3 mmm . . . . . 0 N--CA 1.453 -0.28 0 CA-C-O 120.513 0.197 . . . . 0.0 110.974 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 2' ' ' ASP . . . . . 0.4 ' HA ' ' CG ' ' A' ' 5' ' ' GLN . 0.4 OUTLIER -70.15 -29.4 66.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.436 1.085 . . . . 0.0 109.305 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -79.68 -39.7 30.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.313 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 46.7 t -73.76 -34.95 42.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 109.264 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' GLN . . . . . 0.4 ' CG ' ' HA ' ' A' ' 2' ' ' ASP . 3.0 pp0? -79.77 -18.04 51.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.092 . . . . 0.0 110.311 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -78.64 -45.46 21.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 110.997 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 tt -72.04 -38.66 69.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 7.7 m -57.98 -41.1 82.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 110.385 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.437 ' O ' ' N ' ' A' ' 13' ' ' ARG . 49.8 mtp180 -72.41 -33.44 67.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 110.302 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.9 m -62.68 -38.4 90.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.957 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.427 ' HA ' ' NE ' ' A' ' 14' ' ' ARG . . . -78.79 -38.37 38.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.336 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.459 ' O ' ' CB ' ' A' ' 16' ' ' SER . 17.9 mm -70.28 -29.91 41.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.715 ' O ' HG23 ' A' ' 17' ' ' THR . 0.0 OUTLIER -64.67 -44.04 91.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.274 -179.959 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 14' ' ' ARG . . . . . 0.427 ' NE ' ' HA ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -77.14 -31.21 55.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 110.325 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.406 ' N ' ' HG3' ' A' ' 14' ' ' ARG . . . -81.38 -19.18 43.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.459 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 26.9 t -100.24 14.3 31.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.024 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.715 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.2 p . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.388 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 71.3 mmm . . . . . 0 N--CA 1.453 -0.28 0 CA-C-O 120.513 0.197 . . . . 0.0 110.974 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 2' ' ' ASP . . . . . 0.4 ' HA ' ' CG ' ' A' ' 5' ' ' GLN . 0.4 OUTLIER -70.15 -29.4 66.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.436 1.085 . . . . 0.0 109.305 -179.976 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -79.68 -39.7 30.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.313 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 46.7 t -73.76 -34.95 42.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 109.264 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' GLN . . . . . 0.4 ' CG ' ' HA ' ' A' ' 2' ' ' ASP . 3.0 pp0? -79.77 -18.04 51.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.092 . . . . 0.0 110.311 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -78.64 -45.46 21.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 110.997 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 tt -72.04 -38.66 69.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 7.7 m -57.98 -41.1 82.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 110.385 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.437 ' O ' ' N ' ' A' ' 13' ' ' ARG . 49.8 mtp180 -72.41 -33.44 67.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 110.302 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.9 m -62.68 -38.4 90.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.957 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.427 ' HA ' ' NE ' ' A' ' 14' ' ' ARG . . . -78.79 -38.37 38.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.336 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.459 ' O ' ' CB ' ' A' ' 16' ' ' SER . 17.9 mm -70.28 -29.91 41.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.715 ' O ' HG23 ' A' ' 17' ' ' THR . 0.0 OUTLIER -64.67 -44.04 91.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.274 -179.959 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 14' ' ' ARG . . . . . 0.427 ' NE ' ' HA ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -77.14 -31.21 55.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 110.325 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.406 ' N ' ' HG3' ' A' ' 14' ' ' ARG . . . -81.38 -19.18 43.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.459 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 26.9 t -100.24 14.3 31.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.024 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.715 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.2 p . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.388 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.8 ttt . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.512 0.196 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 61.5 t0 -75.61 -28.36 58.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.329 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -79.81 -34.35 39.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 68.8 t -79.74 -32.36 14.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 109.28 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 3.5 tp-100 -77.17 -13.16 59.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.334 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 5.6 t80 -77.63 -43.94 29.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 111.063 179.936 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.0 mt -72.79 -39.3 66.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 109.271 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 16.2 m -59.6 -44.33 93.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 110.394 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.497 ' O ' ' CG ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -72.01 -32.07 66.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 0.0 110.326 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 2.1 m -73.57 -36.01 65.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.991 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.441 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -71.31 -45.77 62.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.466 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 2.5 pp -70.47 -34.59 58.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.865 ' O ' HG23 ' A' ' 17' ' ' THR . 4.4 mmt85 -63.4 -48.39 78.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 0.0 110.294 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -77.66 -26.13 50.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 110.235 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.441 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -79.89 -29.09 39.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.27 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.441 ' N ' ' O ' ' A' ' 12' ' ' ILE . 10.9 t -86.21 2.44 47.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.557 1.16 . . . . 0.0 110.021 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.865 HG23 ' O ' ' A' ' 13' ' ' ARG . 14.2 p . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.543 1.152 . . . . 0.0 110.413 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.8 ttt . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.512 0.196 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 61.5 t0 -75.61 -28.36 58.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.329 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -79.81 -34.35 39.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 68.8 t -79.74 -32.36 14.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 109.28 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 3.5 tp-100 -77.17 -13.16 59.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.334 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 5.6 t80 -77.63 -43.94 29.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 111.063 179.936 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.0 mt -72.79 -39.3 66.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 109.271 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 16.2 m -59.6 -44.33 93.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 110.394 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.497 ' O ' ' CG ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -72.01 -32.07 66.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 0.0 110.326 179.969 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 2.1 m -73.57 -36.01 65.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.991 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.441 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -71.31 -45.77 62.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.466 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 2.5 pp -70.47 -34.59 58.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.865 ' O ' HG23 ' A' ' 17' ' ' THR . 4.4 mmt85 -63.4 -48.39 78.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 0.0 110.294 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -77.66 -26.13 50.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 110.235 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.441 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -79.89 -29.09 39.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.27 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.441 ' N ' ' O ' ' A' ' 12' ' ' ILE . 10.9 t -86.21 2.44 47.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.557 1.16 . . . . 0.0 110.021 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.865 HG23 ' O ' ' A' ' 13' ' ' ARG . 14.2 p . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.543 1.152 . . . . 0.0 110.413 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.0 ttm . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.482 0.182 . . . . 0.0 110.984 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -79.96 -23.82 41.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.87 -33.28 40.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 70.9 t -79.94 -30.69 13.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.11 . . . . 0.0 109.305 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 1.5 mm-40 -79.97 -16.42 55.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 110.314 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 21.6 t80 -77.47 -39.88 45.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.142 . . . . 0.0 110.949 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.441 ' O ' HD13 ' A' ' 7' ' ' LEU . 0.3 OUTLIER -73.4 -35.51 65.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 109.286 -179.951 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.554 ' O ' HG23 ' A' ' 12' ' ' ILE . 3.3 m -59.79 -32.26 70.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.405 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.422 ' HA ' ' CG1' ' A' ' 12' ' ' ILE . 21.1 ttt85 -72.52 -32.08 65.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.274 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' SER . . . . . 0.44 ' HA ' ' CD ' ' A' ' 13' ' ' ARG . 57.1 p -78.28 -16.69 57.53 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.521 1.138 . . . . 0.0 110.0 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -91.7 -39.54 11.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.34 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.554 HG23 ' O ' ' A' ' 8' ' ' THR . 2.5 pp -72.35 -39.1 62.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.714 ' O ' HG23 ' A' ' 17' ' ' THR . 13.2 ptm180 -65.62 -37.67 87.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.264 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' ARG . . . . . 0.401 ' N ' ' CG ' ' A' ' 13' ' ' ARG . 6.2 mtm-85 -79.65 -34.24 40.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.12 . . . . 0.0 110.298 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -77.71 -30.48 51.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.331 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.422 ' N ' ' O ' ' A' ' 12' ' ' ILE . 15.6 t -82.07 -1.8 49.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 110.006 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.714 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.2 p . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 110.394 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.468 0.175 . . . . 0.0 110.998 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 27.4 t70 -69.88 -26.65 64.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.326 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -79.29 -34.52 42.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 59.6 t -79.43 -31.21 14.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -79.46 -15.58 57.55 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.494 1.121 . . . . 0.0 110.293 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 6' ' ' TYR . . . . . 0.486 ' O ' ' CG ' ' A' ' 9' ' ' ARG . 29.1 t80 -77.89 -33.68 51.86 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 111.001 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -79.32 -37.6 37.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.26 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 25.1 m -79.94 3.58 19.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 110.402 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.486 ' CG ' ' O ' ' A' ' 6' ' ' TYR . 0.0 OUTLIER -71.61 -27.34 63.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 110.331 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.05 -41.34 77.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 110.015 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -66.49 -40.85 89.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.341 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.405 ' O ' ' N ' ' A' ' 16' ' ' SER . 78.3 mt -74.6 -41.25 48.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.316 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.729 ' O ' HG23 ' A' ' 17' ' ' THR . 0.0 OUTLIER -64.09 -39.57 94.34 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.29 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 15.2 mtt85 -78.1 -35.18 49.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.138 . . . . 0.0 110.266 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.05 -19.54 54.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.405 ' N ' ' O ' ' A' ' 12' ' ' ILE . 22.1 t -98.41 12.98 33.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 109.949 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.729 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.1 p . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 110.396 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.7 mmt . . . . . 0 N--CA 1.454 -0.238 0 CA-C-O 120.519 0.199 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 26.6 m-20 -69.64 -26.64 64.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.107 . . . . 0.0 109.271 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -79.96 -38.99 31.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.759 ' O ' HG23 ' A' ' 8' ' ' THR . 57.6 t -73.91 -34.41 39.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.334 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 39.4 mm-40 -79.86 -17.28 53.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.147 . . . . 0.0 110.315 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 12.6 t80 -76.08 -39.42 55.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 110.946 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -72.38 -39.21 68.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.759 HG23 ' O ' ' A' ' 4' ' ' VAL . 30.6 p -56.95 -36.99 70.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.416 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.471 ' HA ' ' CG1' ' A' ' 12' ' ' ILE . 3.8 mtp180 -72.27 -32.96 67.12 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.509 1.131 . . . . 0.0 110.316 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 4.3 m -75.03 -35.85 61.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 110.014 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -71.55 -44.58 64.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.353 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.471 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 2.6 pp -70.93 -36.08 62.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 109.347 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.431 ' CG ' ' O ' ' A' ' 9' ' ' ARG . 13.6 mtt85 -61.45 -43.26 99.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 110.311 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' ARG . . . . . 0.805 ' HA ' HG22 ' A' ' 17' ' ' THR . 0.7 OUTLIER -80.04 -32.97 39.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.31 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.417 ' N ' ' HG3' ' A' ' 14' ' ' ARG . . . -71.67 -37.8 70.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.261 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.9 t -77.5 -9.95 59.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 109.996 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.805 HG22 ' HA ' ' A' ' 14' ' ' ARG . 6.0 t . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 110.417 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.7 mmt . . . . . 0 N--CA 1.454 -0.238 0 CA-C-O 120.519 0.199 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 26.6 m-20 -69.64 -26.64 64.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.107 . . . . 0.0 109.271 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -79.96 -38.99 31.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.759 ' O ' HG23 ' A' ' 8' ' ' THR . 57.6 t -73.91 -34.41 39.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.334 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 39.4 mm-40 -79.86 -17.28 53.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.147 . . . . 0.0 110.315 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 12.6 t80 -76.08 -39.42 55.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 110.946 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -72.38 -39.21 68.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.759 HG23 ' O ' ' A' ' 4' ' ' VAL . 30.6 p -56.95 -36.99 70.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.416 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.471 ' HA ' ' CG1' ' A' ' 12' ' ' ILE . 3.8 mtp180 -72.27 -32.96 67.12 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.509 1.131 . . . . 0.0 110.316 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 4.3 m -75.03 -35.85 61.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 110.014 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -71.55 -44.58 64.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.353 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.471 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 2.6 pp -70.93 -36.08 62.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 109.347 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.431 ' CG ' ' O ' ' A' ' 9' ' ' ARG . 13.6 mtt85 -61.45 -43.26 99.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 110.311 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' ARG . . . . . 0.805 ' HA ' HG22 ' A' ' 17' ' ' THR . 0.7 OUTLIER -80.04 -32.97 39.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.31 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.417 ' N ' ' HG3' ' A' ' 14' ' ' ARG . . . -71.67 -37.8 70.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.261 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.9 t -77.5 -9.95 59.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 109.996 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.805 HG22 ' HA ' ' A' ' 14' ' ' ARG . 6.0 t . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 110.417 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.2 tpp . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.563 0.22 . . . . 0.0 111.031 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 35.4 t0 -69.98 -27.77 64.99 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.11 . . . . 0.0 109.3 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 9.4 mttt -79.64 -34.64 40.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 60.8 t -79.53 -32.13 14.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -78.22 -11.02 59.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 110.32 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 51.0 t80 -77.96 -43.92 28.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.966 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -72.19 -36.43 69.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 0.0 109.239 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 11.0 m -55.87 -40.93 73.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.11 . . . . 0.0 110.441 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.465 ' HA ' ' CG1' ' A' ' 12' ' ' ILE . 0.1 OUTLIER -72.3 -33.27 67.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 110.314 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.25 -29.77 68.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.125 . . . . 0.0 110.035 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -78.0 -49.75 13.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.574 ' HA ' ' HB3' ' A' ' 15' ' ' ALA . 1.7 pp -69.65 -26.42 30.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.257 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 12.6 mtp85 -55.12 -50.54 68.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.569 1.168 . . . . 0.0 110.298 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -79.9 -30.68 40.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.43 1.081 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.574 ' HB3' ' HA ' ' A' ' 12' ' ' ILE . . . -69.56 -28.18 65.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.336 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.4 ' N ' ' O ' ' A' ' 12' ' ' ILE . 0.4 OUTLIER -99.96 8.1 44.31 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.139 . . . . 0.0 109.997 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 17' ' ' THR . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 110.431 179.956 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.542 0.21 . . . . 0.0 111.035 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -70.09 -27.79 64.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.334 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.83 -34.32 39.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 89.5 t -79.73 -32.21 14.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 1.2 mm100 -78.16 -18.37 55.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 110.312 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 7.6 t80 -78.62 -43.23 26.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.564 1.165 . . . . 0.0 111.047 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.5 mt -72.69 -39.67 66.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 13.8 m -52.09 -39.38 59.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.091 . . . . 0.0 110.402 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -73.75 -39.07 64.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.109 . . . . 0.0 110.322 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 69.7 m -79.0 0.91 25.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 109.999 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.413 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -109.63 -35.22 6.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 109.273 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 1.1 pp -80.02 -35.93 16.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.271 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.424 ' O ' HG22 ' A' ' 17' ' ' THR . 14.2 ptp180 -68.45 -39.41 81.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.487 1.117 . . . . 0.0 110.269 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' ARG . . . . . 0.722 ' HA ' HG22 ' A' ' 17' ' ' THR . 0.0 OUTLIER -79.96 -29.19 39.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.437 1.086 . . . . 0.0 110.259 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.413 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -80.98 -31.26 34.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 9.5 t -85.01 -6.98 59.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.012 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.722 HG22 ' HA ' ' A' ' 14' ' ' ARG . 10.9 t . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.399 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.539 0.209 . . . . 0.0 111.025 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 2' ' ' ASP . . . . . 0.42 ' HA ' ' CG ' ' A' ' 5' ' ' GLN . 25.4 t0 -70.17 -31.04 68.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 0.0 109.283 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 4.0 tmtm? -80.0 -38.67 31.6 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.318 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 48.7 t -74.44 -34.51 36.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 109.344 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' GLN . . . . . 0.42 ' CG ' ' HA ' ' A' ' 2' ' ' ASP . 1.0 OUTLIER -79.96 -20.35 45.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 110.308 179.958 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 2.5 t80 -74.13 -36.02 64.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.154 . . . . 0.0 111.044 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.08 -41.35 64.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.34 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 2.3 p -53.85 -40.01 66.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.381 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -73.41 -36.6 66.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.23 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.52 -34.78 74.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 109.975 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -76.72 -35.89 57.54 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.505 1.128 . . . . 0.0 109.278 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 94.5 mt -72.84 -41.34 61.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.286 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.723 ' O ' HG23 ' A' ' 17' ' ' THR . 0.0 OUTLIER -65.35 -37.69 87.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 110.323 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 2.7 tpm_? -80.07 -32.54 39.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 110.262 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.55 -31.73 47.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 9.5 t -80.37 -3.92 51.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 110.043 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.723 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.3 p . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 110.369 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.1 mtt . . . . . 0 N--CA 1.454 -0.255 0 CA-C-O 120.486 0.184 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 21.8 t0 -69.85 -30.43 67.91 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.136 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.18 -37.53 33.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 57.6 t -73.97 -33.69 37.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' GLN . . . . . 0.428 ' HA ' HG22 ' A' ' 8' ' ' THR . 9.0 pt20 -80.05 -13.87 58.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.321 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 6' ' ' TYR . . . . . 0.465 ' CD1' ' C ' ' A' ' 6' ' ' TYR . 3.1 t80 -79.32 -32.94 43.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 110.992 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -76.71 -46.96 23.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.429 1.08 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.428 HG22 ' HA ' ' A' ' 5' ' ' GLN . 7.3 t -61.73 -23.46 66.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 110.416 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -74.82 -32.61 62.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 110.304 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 56.3 p -65.22 -24.21 67.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.132 . . . . 0.0 109.957 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -95.55 -25.04 16.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.421 ' O ' ' N ' ' A' ' 16' ' ' SER . 65.9 mt -79.98 -34.72 15.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 0.0 109.272 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.458 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 8.2 ptm180 -66.54 -44.29 82.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 0.0 110.261 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' ARG . . . . . 0.668 ' HA ' HG22 ' A' ' 17' ' ' THR . 0.0 OUTLIER -80.02 -18.67 49.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 110.312 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -88.69 -33.81 17.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 109.324 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.421 ' N ' ' O ' ' A' ' 12' ' ' ILE . 5.4 t -83.03 -7.23 59.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.042 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.729 ' O ' HG23 ' A' ' 17' ' ' THR . 12.6 t . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 110.41 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.1 mtt . . . . . 0 N--CA 1.454 -0.255 0 CA-C-O 120.486 0.184 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 21.8 t0 -69.85 -30.43 67.91 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.136 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.18 -37.53 33.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 57.6 t -73.97 -33.69 37.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' GLN . . . . . 0.428 ' HA ' HG22 ' A' ' 8' ' ' THR . 9.0 pt20 -80.05 -13.87 58.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.321 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 6' ' ' TYR . . . . . 0.465 ' CD1' ' C ' ' A' ' 6' ' ' TYR . 3.1 t80 -79.32 -32.94 43.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 110.992 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -76.71 -46.96 23.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.429 1.08 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.428 HG22 ' HA ' ' A' ' 5' ' ' GLN . 7.3 t -61.73 -23.46 66.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 110.416 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -74.82 -32.61 62.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 110.304 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 56.3 p -65.22 -24.21 67.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.132 . . . . 0.0 109.957 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -95.55 -25.04 16.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.421 ' O ' ' N ' ' A' ' 16' ' ' SER . 65.9 mt -79.98 -34.72 15.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 0.0 109.272 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.458 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 8.2 ptm180 -66.54 -44.29 82.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 0.0 110.261 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' ARG . . . . . 0.668 ' HA ' HG22 ' A' ' 17' ' ' THR . 0.0 OUTLIER -80.02 -18.67 49.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 110.312 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -88.69 -33.81 17.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 109.324 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.421 ' N ' ' O ' ' A' ' 12' ' ' ILE . 5.4 t -83.03 -7.23 59.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.042 179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.729 ' O ' HG23 ' A' ' 17' ' ' THR . 12.6 t . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 110.41 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.487 0.184 . . . . 0.0 111.007 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -70.95 -29.91 66.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.138 . . . . 0.0 109.254 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -80.19 -37.38 33.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 61.3 t -74.14 -33.6 35.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.128 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 8.8 pt20 -80.08 -16.19 55.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 110.32 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' TYR . . . . . 0.498 ' O ' ' CG ' ' A' ' 9' ' ' ARG . 35.6 t80 -80.04 -30.0 39.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 111.01 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -79.96 -37.04 35.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 109.321 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 54.5 m -79.9 2.22 24.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.448 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.498 ' CG ' ' O ' ' A' ' 6' ' ' TYR . 0.0 OUTLIER -71.82 -25.71 62.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 110.266 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 91.0 p -72.33 -30.73 65.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.17 . . . . 0.0 110.008 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -73.35 -50.28 22.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.452 ' O ' ' CB ' ' A' ' 16' ' ' SER . 1.3 pp -69.93 -31.92 49.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.355 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.74 ' O ' HG23 ' A' ' 17' ' ' THR . 0.3 OUTLIER -67.17 -39.79 86.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 110.352 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 14' ' ' ARG . . . . . 0.402 ' HB2' ' NH1' ' A' ' 14' ' ' ARG . 6.4 mtm105 -79.87 -32.67 40.43 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.11 . . . . 0.0 110.324 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.38 -32.94 49.16 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.156 . . . . 0.0 109.309 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.452 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 29.1 t -78.59 -6.23 55.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.016 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.74 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.3 p . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 110.426 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.487 0.184 . . . . 0.0 111.007 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -70.95 -29.91 66.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.138 . . . . 0.0 109.254 -179.945 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -80.19 -37.38 33.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 61.3 t -74.14 -33.6 35.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.128 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 8.8 pt20 -80.08 -16.19 55.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 110.32 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' TYR . . . . . 0.498 ' O ' ' CG ' ' A' ' 9' ' ' ARG . 35.6 t80 -80.04 -30.0 39.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 111.01 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -79.96 -37.04 35.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 109.321 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 54.5 m -79.9 2.22 24.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.448 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.498 ' CG ' ' O ' ' A' ' 6' ' ' TYR . 0.0 OUTLIER -71.82 -25.71 62.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 110.266 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 91.0 p -72.33 -30.73 65.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.17 . . . . 0.0 110.008 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -73.35 -50.28 22.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.452 ' O ' ' CB ' ' A' ' 16' ' ' SER . 1.3 pp -69.93 -31.92 49.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.355 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.74 ' O ' HG23 ' A' ' 17' ' ' THR . 0.3 OUTLIER -67.17 -39.79 86.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 110.352 179.978 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 14' ' ' ARG . . . . . 0.402 ' HB2' ' NH1' ' A' ' 14' ' ' ARG . 6.4 mtm105 -79.87 -32.67 40.43 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.11 . . . . 0.0 110.324 179.941 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.38 -32.94 49.16 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.156 . . . . 0.0 109.309 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.452 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 29.1 t -78.59 -6.23 55.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.016 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.74 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.3 p . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 110.426 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 19.6 ptm . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.499 0.19 . . . . 0.0 110.977 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 68.2 m-20 -69.95 -30.22 67.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.335 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.92 -34.16 39.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.559 1.162 . . . . 0.0 109.281 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 94.9 t -79.52 -31.98 14.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 5' ' ' GLN . . . . . 0.494 ' HA ' HG22 ' A' ' 8' ' ' THR . 48.3 tt0 -79.72 -22.22 43.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.103 . . . . 0.0 110.308 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 6' ' ' TYR . . . . . 0.492 ' O ' ' CD ' ' A' ' 9' ' ' ARG . 29.0 t80 -79.95 -26.61 39.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 111.021 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.03 -36.76 35.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.494 HG22 ' HA ' ' A' ' 5' ' ' GLN . 14.2 t -80.11 4.05 18.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 110.42 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.492 ' CD ' ' O ' ' A' ' 6' ' ' TYR . 0.1 OUTLIER -71.19 -27.6 63.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 110.348 179.979 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 76.6 p -69.49 -29.3 66.91 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.46 1.1 . . . . 0.0 110.01 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -77.8 -43.25 31.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 47.6 mt -72.93 -33.68 44.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.096 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.762 ' O ' HG23 ' A' ' 17' ' ' THR . 27.5 ttp180 -64.24 -43.03 96.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 110.299 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -78.48 -30.35 47.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.536 1.147 . . . . 0.0 110.306 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -81.25 -16.72 51.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 13.1 t -103.8 16.81 25.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 110.004 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.762 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.3 p . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 110.379 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.47 0.176 . . . . 0.0 110.996 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.0 t0 -69.88 -30.01 67.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 109.309 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -79.9 -39.06 31.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 73.4 t -73.89 -34.37 39.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 109.326 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 3.6 pp0? -79.89 -14.78 58.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.321 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 6' ' ' TYR . . . . . 0.436 ' CD1' ' C ' ' A' ' 6' ' ' TYR . 2.4 t80 -79.25 -38.16 36.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 110.967 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -72.34 -38.1 68.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.142 . . . . 0.0 109.348 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 5.5 p -59.04 -23.18 61.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.451 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.437 ' HA ' ' CG2' ' A' ' 12' ' ' ILE . 0.2 OUTLIER -75.1 -42.22 57.01 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.502 1.127 . . . . 0.0 110.338 179.968 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 60.4 p -54.76 -21.41 10.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.989 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.783 ' HB1' ' NH2' ' A' ' 14' ' ' ARG . . . -102.26 -21.19 14.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.562 1.164 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.437 ' CG2' ' HA ' ' A' ' 9' ' ' ARG . 0.4 OUTLIER -79.46 -34.16 15.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 109.277 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.534 ' O ' HG22 ' A' ' 17' ' ' THR . 0.2 OUTLIER -68.86 -42.46 77.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 110.298 -179.973 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 14' ' ' ARG . . . . . 0.783 ' NH2' ' HB1' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -80.0 -22.73 42.13 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.502 1.126 . . . . 0.0 110.306 179.982 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.496 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -86.64 -36.1 18.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.103 . . . . 0.0 109.259 -179.934 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 22.7 t -74.45 -13.2 60.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 1.163 . . . . 0.0 110.035 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.534 HG22 ' O ' ' A' ' 13' ' ' ARG . 9.8 t . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 110.436 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 21.2 ptp . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.467 0.175 . . . . 0.0 110.989 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 2' ' ' ASP . . . . . 0.407 ' HA ' ' CG ' ' A' ' 5' ' ' GLN . 1.0 OUTLIER -69.79 -29.97 67.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.519 1.137 . . . . 0.0 109.299 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.98 -36.26 36.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.304 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 83.3 t -77.58 -33.57 19.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 109.345 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 5' ' ' GLN . . . . . 0.407 ' CG ' ' HA ' ' A' ' 2' ' ' ASP . 3.9 pp0? -79.27 -13.69 59.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.108 . . . . 0.0 110.253 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 6' ' ' TYR . . . . . 0.5 ' O ' ' CG ' ' A' ' 9' ' ' ARG . 2.4 t80 -79.64 -36.77 37.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 110.966 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.5 mt -77.24 -36.8 54.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.304 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 2.2 p -80.05 3.82 19.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.35 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.5 ' CG ' ' O ' ' A' ' 6' ' ' TYR . 0.0 OUTLIER -71.64 -29.81 65.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 110.249 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 24.6 p -67.33 -42.88 82.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.026 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -69.33 -42.68 75.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 109.261 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.435 ' O ' ' N ' ' A' ' 16' ' ' SER . 38.1 mm -70.14 -33.14 53.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.117 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.843 ' O ' HG23 ' A' ' 17' ' ' THR . 4.3 ttm180 -55.3 -45.63 76.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.3 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 50.9 ttp85 -77.39 -35.28 54.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -77.46 -5.79 51.18 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.435 ' N ' ' O ' ' A' ' 12' ' ' ILE . 8.3 t -116.58 19.29 14.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.978 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.843 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.3 p . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 110.369 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.537 0.208 . . . . 0.0 111.018 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -69.59 -27.15 64.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.437 1.086 . . . . 0.0 109.272 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.413 ' HG2' ' N ' ' A' ' 4' ' ' VAL . 0.1 OUTLIER -79.94 -33.98 39.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.166 . . . . 0.0 109.283 -179.967 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.413 ' N ' ' HG2' ' A' ' 3' ' ' LYS . 57.9 t -79.32 -31.46 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -79.56 -14.57 58.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.5 t80 -77.67 -43.45 31.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.414 1.071 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mt -73.96 -39.19 63.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 109.279 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 3.5 m -60.13 -35.64 75.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 110.409 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.02 -40.67 53.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 110.28 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 60.1 p -60.94 -21.27 63.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 109.952 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -69.83 -58.55 3.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.105 . . . . 0.0 109.286 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.445 ' O ' ' N ' ' A' ' 16' ' ' SER . 2.3 pp -72.23 -39.99 65.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.112 . . . . 0.0 109.317 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 15.0 ttp85 -52.79 -43.44 65.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.292 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 64.5 mtt-85 -71.67 -28.4 63.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.31 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -99.69 14.88 28.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 12' ' ' ILE . 6.3 t -133.04 18.92 4.09 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.437 1.085 . . . . 0.0 110.019 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.569 ' O ' HG23 ' A' ' 17' ' ' THR . 8.9 t -127.2 59.16 1.43 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.417 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 5.0 mp -115.58 -64.23 1.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.277 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.68 -60.79 2.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 110.264 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -91.23 151.99 43.5 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 0.0 111.011 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 165.48 31.17 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.531 1.806 . . . . 0.0 110.975 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -179.21 101.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 110.316 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' A' ' 25' ' ' CYS . 2.3 mt-30 -140.27 90.54 2.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 110.295 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . 64.05 -78.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 109.295 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.438 ' N ' ' O ' ' A' ' 23' ' ' GLN . 31.1 p . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 108.277 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.537 0.208 . . . . 0.0 111.018 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -69.59 -27.15 64.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.437 1.086 . . . . 0.0 109.272 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.413 ' HG2' ' N ' ' A' ' 4' ' ' VAL . 0.1 OUTLIER -79.94 -33.98 39.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.166 . . . . 0.0 109.283 -179.967 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.413 ' N ' ' HG2' ' A' ' 3' ' ' LYS . 57.9 t -79.32 -31.46 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -79.56 -14.57 58.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.5 t80 -77.67 -43.45 31.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.414 1.071 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mt -73.96 -39.19 63.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 109.279 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 3.5 m -60.13 -35.64 75.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 110.409 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.02 -40.67 53.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 110.28 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 60.1 p -60.94 -21.27 63.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 109.952 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -69.83 -58.55 3.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.105 . . . . 0.0 109.286 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.445 ' O ' ' N ' ' A' ' 16' ' ' SER . 2.3 pp -72.23 -39.99 65.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.112 . . . . 0.0 109.317 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 15.0 ttp85 -52.79 -43.44 65.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.292 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 64.5 mtt-85 -71.67 -28.4 63.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.31 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -99.69 14.88 28.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 12' ' ' ILE . 6.3 t -133.04 18.92 4.09 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.437 1.085 . . . . 0.0 110.019 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.569 ' O ' HG23 ' A' ' 17' ' ' THR . 8.9 t -127.2 59.16 1.43 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.417 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 5.0 mp -115.58 -64.23 1.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.277 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.68 -60.79 2.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 110.264 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -91.23 151.99 43.5 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 0.0 111.011 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 165.48 31.17 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.531 1.806 . . . . 0.0 110.975 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -179.21 101.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 110.316 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' A' ' 25' ' ' CYS . 2.3 mt-30 -140.27 90.54 2.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 110.295 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . 64.05 -78.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 109.295 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.438 ' N ' ' O ' ' A' ' 23' ' ' GLN . 31.1 p . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 108.277 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 71.3 mmm . . . . . 0 N--CA 1.453 -0.28 0 CA-C-O 120.513 0.197 . . . . 0.0 110.974 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ASP . . . . . 0.4 ' HA ' ' CG ' ' A' ' 5' ' ' GLN . 0.4 OUTLIER -70.15 -29.4 66.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.436 1.085 . . . . 0.0 109.305 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -79.68 -39.7 30.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.313 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 46.7 t -73.76 -34.95 42.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 109.264 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.4 ' CG ' ' HA ' ' A' ' 2' ' ' ASP . 3.0 pp0? -79.77 -18.04 51.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.092 . . . . 0.0 110.311 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -78.64 -45.46 21.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 110.997 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 tt -72.04 -38.66 69.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 7.7 m -57.98 -41.1 82.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 110.385 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.437 ' O ' ' N ' ' A' ' 13' ' ' ARG . 49.8 mtp180 -72.41 -33.44 67.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 110.302 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.9 m -62.68 -38.4 90.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.957 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.427 ' HA ' ' NE ' ' A' ' 14' ' ' ARG . . . -78.79 -38.37 38.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.336 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.459 ' O ' ' CB ' ' A' ' 16' ' ' SER . 17.9 mm -70.28 -29.91 41.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.715 ' O ' HG23 ' A' ' 17' ' ' THR . 0.0 OUTLIER -64.67 -44.04 91.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.274 -179.959 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.427 ' NE ' ' HA ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -77.14 -31.21 55.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 110.325 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.406 ' N ' ' HG3' ' A' ' 14' ' ' ARG . . . -81.38 -19.18 43.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.459 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 26.9 t -100.24 14.3 31.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.024 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.715 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.2 p -121.96 69.33 0.94 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.388 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 2.9 pt -148.74 41.91 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 69.42 -61.18 0.45 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 110.294 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -113.66 92.7 25.25 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 111.035 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 160.05 40.69 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.547 1.814 . . . . 0.0 110.977 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -178.67 110.54 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.325 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 14.5 pt20 -59.77 154.8 17.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.568 1.168 . . . . 0.0 110.276 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -160.89 -61.23 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.286 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 31.8 p . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.449 1.093 . . . . 0.0 108.293 -179.966 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 71.3 mmm . . . . . 0 N--CA 1.453 -0.28 0 CA-C-O 120.513 0.197 . . . . 0.0 110.974 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ASP . . . . . 0.4 ' HA ' ' CG ' ' A' ' 5' ' ' GLN . 0.4 OUTLIER -70.15 -29.4 66.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.436 1.085 . . . . 0.0 109.305 -179.976 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -79.68 -39.7 30.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.313 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 46.7 t -73.76 -34.95 42.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 109.264 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.4 ' CG ' ' HA ' ' A' ' 2' ' ' ASP . 3.0 pp0? -79.77 -18.04 51.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.092 . . . . 0.0 110.311 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -78.64 -45.46 21.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 110.997 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 tt -72.04 -38.66 69.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 7.7 m -57.98 -41.1 82.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 110.385 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.437 ' O ' ' N ' ' A' ' 13' ' ' ARG . 49.8 mtp180 -72.41 -33.44 67.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 110.302 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.9 m -62.68 -38.4 90.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.957 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.427 ' HA ' ' NE ' ' A' ' 14' ' ' ARG . . . -78.79 -38.37 38.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.336 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.459 ' O ' ' CB ' ' A' ' 16' ' ' SER . 17.9 mm -70.28 -29.91 41.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.715 ' O ' HG23 ' A' ' 17' ' ' THR . 0.0 OUTLIER -64.67 -44.04 91.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.274 -179.959 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.427 ' NE ' ' HA ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -77.14 -31.21 55.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 110.325 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.406 ' N ' ' HG3' ' A' ' 14' ' ' ARG . . . -81.38 -19.18 43.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.459 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 26.9 t -100.24 14.3 31.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.024 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.715 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.2 p -121.96 69.33 0.94 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.388 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 2.9 pt -148.74 41.91 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 69.42 -61.18 0.45 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 110.294 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -113.66 92.7 25.25 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 111.035 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 160.05 40.69 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.547 1.814 . . . . 0.0 110.977 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -178.67 110.54 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.325 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 14.5 pt20 -59.77 154.8 17.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.568 1.168 . . . . 0.0 110.276 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -160.89 -61.23 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.286 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 31.8 p . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.449 1.093 . . . . 0.0 108.293 -179.966 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.8 ttt . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.512 0.196 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 61.5 t0 -75.61 -28.36 58.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.329 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -79.81 -34.35 39.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 68.8 t -79.74 -32.36 14.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 109.28 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 3.5 tp-100 -77.17 -13.16 59.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.334 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 5.6 t80 -77.63 -43.94 29.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 111.063 179.936 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.0 mt -72.79 -39.3 66.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 109.271 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 16.2 m -59.6 -44.33 93.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 110.394 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.497 ' O ' ' CG ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -72.01 -32.07 66.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 0.0 110.326 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 2.1 m -73.57 -36.01 65.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.991 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.441 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -71.31 -45.77 62.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.466 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 2.5 pp -70.47 -34.59 58.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.865 ' O ' HG23 ' A' ' 17' ' ' THR . 4.4 mmt85 -63.4 -48.39 78.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 0.0 110.294 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -77.66 -26.13 50.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 110.235 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.441 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -79.89 -29.09 39.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.27 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.441 ' N ' ' O ' ' A' ' 12' ' ' ILE . 10.9 t -86.21 2.44 47.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.557 1.16 . . . . 0.0 110.021 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.865 HG23 ' O ' ' A' ' 13' ' ' ARG . 14.2 p -108.6 62.91 0.61 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.543 1.152 . . . . 0.0 110.413 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.434 HG23 ' O ' ' A' ' 17' ' ' THR . 24.3 pt -152.61 44.84 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 6.4 tt0 67.28 163.5 0.19 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.32 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.9 ptt? -85.81 152.25 56.4 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 111.011 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 148.31 34.85 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.509 1.794 . . . . 0.0 110.999 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -150.31 95.37 2.25 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 110.281 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 10.1 pt20 -171.84 162.35 6.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 110.263 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -71.22 172.63 8.94 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.477 1.111 . . . . 0.0 109.292 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 108.3 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.8 ttt . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.512 0.196 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 61.5 t0 -75.61 -28.36 58.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.329 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -79.81 -34.35 39.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 68.8 t -79.74 -32.36 14.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 109.28 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 3.5 tp-100 -77.17 -13.16 59.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.334 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 5.6 t80 -77.63 -43.94 29.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 111.063 179.936 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.0 mt -72.79 -39.3 66.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 109.271 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 16.2 m -59.6 -44.33 93.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 110.394 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.497 ' O ' ' CG ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -72.01 -32.07 66.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 0.0 110.326 179.969 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 2.1 m -73.57 -36.01 65.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.991 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.441 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -71.31 -45.77 62.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.466 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 2.5 pp -70.47 -34.59 58.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.865 ' O ' HG23 ' A' ' 17' ' ' THR . 4.4 mmt85 -63.4 -48.39 78.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 0.0 110.294 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -77.66 -26.13 50.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 110.235 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.441 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -79.89 -29.09 39.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.27 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.441 ' N ' ' O ' ' A' ' 12' ' ' ILE . 10.9 t -86.21 2.44 47.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.557 1.16 . . . . 0.0 110.021 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.865 HG23 ' O ' ' A' ' 13' ' ' ARG . 14.2 p -108.6 62.91 0.61 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.543 1.152 . . . . 0.0 110.413 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.434 HG23 ' O ' ' A' ' 17' ' ' THR . 24.3 pt -152.61 44.84 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 6.4 tt0 67.28 163.5 0.19 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.32 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.9 ptt? -85.81 152.25 56.4 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 111.011 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 148.31 34.85 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.509 1.794 . . . . 0.0 110.999 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -150.31 95.37 2.25 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 110.281 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 10.1 pt20 -171.84 162.35 6.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 110.263 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -71.22 172.63 8.94 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.477 1.111 . . . . 0.0 109.292 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 108.3 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.0 ttm . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.482 0.182 . . . . 0.0 110.984 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -79.96 -23.82 41.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.87 -33.28 40.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 70.9 t -79.94 -30.69 13.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.11 . . . . 0.0 109.305 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 1.5 mm-40 -79.97 -16.42 55.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 110.314 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 21.6 t80 -77.47 -39.88 45.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.142 . . . . 0.0 110.949 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.441 ' O ' HD13 ' A' ' 7' ' ' LEU . 0.3 OUTLIER -73.4 -35.51 65.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 109.286 -179.951 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.554 ' O ' HG23 ' A' ' 12' ' ' ILE . 3.3 m -59.79 -32.26 70.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.405 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.422 ' HA ' ' CG1' ' A' ' 12' ' ' ILE . 21.1 ttt85 -72.52 -32.08 65.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.274 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' SER . . . . . 0.44 ' HA ' ' CD ' ' A' ' 13' ' ' ARG . 57.1 p -78.28 -16.69 57.53 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.521 1.138 . . . . 0.0 110.0 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -91.7 -39.54 11.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.34 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.554 HG23 ' O ' ' A' ' 8' ' ' THR . 2.5 pp -72.35 -39.1 62.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.714 ' O ' HG23 ' A' ' 17' ' ' THR . 13.2 ptm180 -65.62 -37.67 87.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.264 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.401 ' N ' ' CG ' ' A' ' 13' ' ' ARG . 6.2 mtm-85 -79.65 -34.24 40.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.12 . . . . 0.0 110.298 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -77.71 -30.48 51.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.331 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.422 ' N ' ' O ' ' A' ' 12' ' ' ILE . 15.6 t -82.07 -1.8 49.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 110.006 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.714 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.2 p -107.21 71.88 0.85 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 110.394 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 9.8 mm -109.1 -63.38 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.125 . . . . 0.0 109.284 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 13.2 tp10 -174.02 -59.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 110.323 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 17.4 mmt -104.29 152.5 39.25 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.111 . . . . 0.0 111.003 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 68.01 5.86 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.486 1.782 . . . . 0.0 111.004 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 16.4 pt20 40.15 68.99 0.34 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.292 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER 65.29 159.41 0.11 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 110.296 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -156.13 -61.13 0.1 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.2 m . . . . . 0 C--N 1.326 -0.432 0 O-C-N 124.481 1.113 . . . . 0.0 108.308 179.994 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.468 0.175 . . . . 0.0 110.998 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 27.4 t70 -69.88 -26.65 64.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.326 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -79.29 -34.52 42.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 59.6 t -79.43 -31.21 14.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -79.46 -15.58 57.55 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.494 1.121 . . . . 0.0 110.293 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' TYR . . . . . 0.486 ' O ' ' CG ' ' A' ' 9' ' ' ARG . 29.1 t80 -77.89 -33.68 51.86 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 111.001 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -79.32 -37.6 37.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.26 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 25.1 m -79.94 3.58 19.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 110.402 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.486 ' CG ' ' O ' ' A' ' 6' ' ' TYR . 0.0 OUTLIER -71.61 -27.34 63.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 110.331 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.05 -41.34 77.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 110.015 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -66.49 -40.85 89.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.341 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.405 ' O ' ' N ' ' A' ' 16' ' ' SER . 78.3 mt -74.6 -41.25 48.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.316 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.729 ' O ' HG23 ' A' ' 17' ' ' THR . 0.0 OUTLIER -64.09 -39.57 94.34 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.29 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 15.2 mtt85 -78.1 -35.18 49.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.138 . . . . 0.0 110.266 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.05 -19.54 54.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.405 ' N ' ' O ' ' A' ' 12' ' ' ILE . 22.1 t -98.41 12.98 33.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 109.949 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.94 ' O ' HD13 ' A' ' 18' ' ' ILE . 2.1 p -121.68 99.63 6.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 110.396 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.94 HD13 ' O ' ' A' ' 17' ' ' THR . 5.6 mm -134.29 36.97 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 20.1 tt0 -159.1 -59.28 0.07 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 110.311 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -143.9 92.68 6.3 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.552 1.157 . . . . 0.0 110.982 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 84.66 1.62 Allowed 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.503 1.791 . . . . 0.0 110.951 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -161.36 103.16 1.24 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 110.25 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 7.0 tp-100 -168.33 113.53 0.64 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.094 . . . . 0.0 110.294 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -99.09 66.74 1.56 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 109.3 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.535 1.147 . . . . 0.0 108.331 179.969 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.7 mmt . . . . . 0 N--CA 1.454 -0.238 0 CA-C-O 120.519 0.199 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 26.6 m-20 -69.64 -26.64 64.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.107 . . . . 0.0 109.271 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -79.96 -38.99 31.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.759 ' O ' HG23 ' A' ' 8' ' ' THR . 57.6 t -73.91 -34.41 39.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.334 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 39.4 mm-40 -79.86 -17.28 53.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.147 . . . . 0.0 110.315 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 12.6 t80 -76.08 -39.42 55.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 110.946 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -72.38 -39.21 68.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.759 HG23 ' O ' ' A' ' 4' ' ' VAL . 30.6 p -56.95 -36.99 70.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.416 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.471 ' HA ' ' CG1' ' A' ' 12' ' ' ILE . 3.8 mtp180 -72.27 -32.96 67.12 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.509 1.131 . . . . 0.0 110.316 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 4.3 m -75.03 -35.85 61.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 110.014 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -71.55 -44.58 64.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.353 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.471 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 2.6 pp -70.93 -36.08 62.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 109.347 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.431 ' CG ' ' O ' ' A' ' 9' ' ' ARG . 13.6 mtt85 -61.45 -43.26 99.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 110.311 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.805 ' HA ' HG22 ' A' ' 17' ' ' THR . 0.7 OUTLIER -80.04 -32.97 39.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.31 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.417 ' N ' ' HG3' ' A' ' 14' ' ' ARG . . . -71.67 -37.8 70.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.261 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.9 t -77.5 -9.95 59.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 109.996 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.805 HG22 ' HA ' ' A' ' 14' ' ' ARG . 6.0 t -120.99 50.89 1.3 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 110.417 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 2.1 tp -97.11 -42.14 11.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 58.75 169.64 0.06 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.156 . . . . 0.0 110.351 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' MET . . . . . 0.475 ' N ' ' CD ' ' A' ' 21' ' ' PRO . 0.0 OUTLIER -79.79 -52.17 1.09 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 111.036 179.947 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 21' ' ' PRO . . . . . 0.475 ' CD ' ' N ' ' A' ' 20' ' ' MET . 18.4 Cg_endo -74.93 146.53 33.05 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.518 1.799 . . . . 0.0 111.001 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 32.9 tt0 -120.86 81.0 1.71 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.145 . . . . 0.0 110.329 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 63.48 114.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 110.313 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -123.56 130.76 53.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.341 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 29.2 t . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 108.299 179.987 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.7 mmt . . . . . 0 N--CA 1.454 -0.238 0 CA-C-O 120.519 0.199 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 26.6 m-20 -69.64 -26.64 64.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.107 . . . . 0.0 109.271 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -79.96 -38.99 31.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.759 ' O ' HG23 ' A' ' 8' ' ' THR . 57.6 t -73.91 -34.41 39.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.334 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 39.4 mm-40 -79.86 -17.28 53.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.147 . . . . 0.0 110.315 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 12.6 t80 -76.08 -39.42 55.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 110.946 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -72.38 -39.21 68.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.759 HG23 ' O ' ' A' ' 4' ' ' VAL . 30.6 p -56.95 -36.99 70.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.416 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.471 ' HA ' ' CG1' ' A' ' 12' ' ' ILE . 3.8 mtp180 -72.27 -32.96 67.12 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.509 1.131 . . . . 0.0 110.316 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 4.3 m -75.03 -35.85 61.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 110.014 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -71.55 -44.58 64.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.353 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.471 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 2.6 pp -70.93 -36.08 62.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 109.347 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.431 ' CG ' ' O ' ' A' ' 9' ' ' ARG . 13.6 mtt85 -61.45 -43.26 99.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 110.311 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.805 ' HA ' HG22 ' A' ' 17' ' ' THR . 0.7 OUTLIER -80.04 -32.97 39.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.31 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.417 ' N ' ' HG3' ' A' ' 14' ' ' ARG . . . -71.67 -37.8 70.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.261 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.9 t -77.5 -9.95 59.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 109.996 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.805 HG22 ' HA ' ' A' ' 14' ' ' ARG . 6.0 t -120.99 50.89 1.3 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 110.417 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 2.1 tp -97.11 -42.14 11.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 58.75 169.64 0.06 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.156 . . . . 0.0 110.351 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' MET . . . . . 0.475 ' N ' ' CD ' ' A' ' 21' ' ' PRO . 0.0 OUTLIER -79.79 -52.17 1.09 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 111.036 179.947 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 21' ' ' PRO . . . . . 0.475 ' CD ' ' N ' ' A' ' 20' ' ' MET . 18.4 Cg_endo -74.93 146.53 33.05 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.518 1.799 . . . . 0.0 111.001 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 32.9 tt0 -120.86 81.0 1.71 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.145 . . . . 0.0 110.329 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 63.48 114.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 110.313 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -123.56 130.76 53.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.341 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 29.2 t . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 108.299 179.987 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.2 tpp . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.563 0.22 . . . . 0.0 111.031 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 35.4 t0 -69.98 -27.77 64.99 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.11 . . . . 0.0 109.3 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 9.4 mttt -79.64 -34.64 40.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 60.8 t -79.53 -32.13 14.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -78.22 -11.02 59.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 110.32 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 51.0 t80 -77.96 -43.92 28.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.966 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -72.19 -36.43 69.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 0.0 109.239 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 11.0 m -55.87 -40.93 73.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.11 . . . . 0.0 110.441 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.465 ' HA ' ' CG1' ' A' ' 12' ' ' ILE . 0.1 OUTLIER -72.3 -33.27 67.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 110.314 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.25 -29.77 68.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.125 . . . . 0.0 110.035 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -78.0 -49.75 13.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.574 ' HA ' ' HB3' ' A' ' 15' ' ' ALA . 1.7 pp -69.65 -26.42 30.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.257 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 12.6 mtp85 -55.12 -50.54 68.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.569 1.168 . . . . 0.0 110.298 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -79.9 -30.68 40.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.43 1.081 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.574 ' HB3' ' HA ' ' A' ' 12' ' ' ILE . . . -69.56 -28.18 65.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.336 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.4 ' N ' ' O ' ' A' ' 12' ' ' ILE . 0.4 OUTLIER -99.96 8.1 44.31 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.139 . . . . 0.0 109.997 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.528 ' C ' HD12 ' A' ' 18' ' ' ILE . 1.3 m -121.3 93.35 3.99 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 110.431 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.528 HD12 ' C ' ' A' ' 17' ' ' THR . 4.3 mp -140.43 -67.81 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.15 . . . . 0.0 109.316 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER 173.11 -60.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 110.294 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' MET . . . . . 0.474 ' N ' ' CD ' ' A' ' 21' ' ' PRO . 0.0 OUTLIER -79.86 -52.15 1.08 Allowed Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 110.968 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 21' ' ' PRO . . . . . 0.474 ' CD ' ' N ' ' A' ' 20' ' ' MET . 18.3 Cg_endo -75.03 100.1 1.32 Allowed 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.471 1.774 . . . . 0.0 111.033 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 68.1 mt-30 -143.44 88.66 2.02 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.12 . . . . 0.0 110.308 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 58.3 mt-30 65.43 72.93 0.41 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.308 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . 49.75 72.42 0.32 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.4 t . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 108.27 -179.963 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.542 0.21 . . . . 0.0 111.035 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -70.09 -27.79 64.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.334 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.83 -34.32 39.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 89.5 t -79.73 -32.21 14.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 1.2 mm100 -78.16 -18.37 55.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 110.312 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 7.6 t80 -78.62 -43.23 26.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.564 1.165 . . . . 0.0 111.047 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.5 mt -72.69 -39.67 66.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 13.8 m -52.09 -39.38 59.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.091 . . . . 0.0 110.402 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -73.75 -39.07 64.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.109 . . . . 0.0 110.322 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 69.7 m -79.0 0.91 25.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 109.999 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.413 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -109.63 -35.22 6.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 109.273 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 1.1 pp -80.02 -35.93 16.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.271 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.424 ' O ' HG22 ' A' ' 17' ' ' THR . 14.2 ptp180 -68.45 -39.41 81.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.487 1.117 . . . . 0.0 110.269 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.722 ' HA ' HG22 ' A' ' 17' ' ' THR . 0.0 OUTLIER -79.96 -29.19 39.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.437 1.086 . . . . 0.0 110.259 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.445 ' O ' ' CG1' ' A' ' 18' ' ' ILE . . . -80.98 -31.26 34.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 9.5 t -85.01 -6.98 59.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.012 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.722 HG22 ' HA ' ' A' ' 14' ' ' ARG . 10.9 t -118.27 58.25 0.83 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.399 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.445 ' CG1' ' O ' ' A' ' 15' ' ' ALA . 0.5 OUTLIER -145.12 -48.91 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.315 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 80.4 mm-40 63.94 145.24 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.473 1.108 . . . . 0.0 110.307 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -113.54 152.15 45.12 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 110.981 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 109.21 2.89 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.475 1.776 . . . . 0.0 110.957 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 14.0 pt20 -162.35 67.92 0.24 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.084 . . . . 0.0 110.288 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 5.4 tt0 -152.71 141.23 20.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 110.326 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -45.29 123.29 3.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.35 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.125 . . . . 0.0 108.321 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.539 0.209 . . . . 0.0 111.025 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ASP . . . . . 0.42 ' HA ' ' CG ' ' A' ' 5' ' ' GLN . 25.4 t0 -70.17 -31.04 68.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 0.0 109.283 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 4.0 tmtm? -80.0 -38.67 31.6 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.318 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 48.7 t -74.44 -34.51 36.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 109.344 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.42 ' CG ' ' HA ' ' A' ' 2' ' ' ASP . 1.0 OUTLIER -79.96 -20.35 45.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 110.308 179.958 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 2.5 t80 -74.13 -36.02 64.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.154 . . . . 0.0 111.044 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.08 -41.35 64.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.34 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 2.3 p -53.85 -40.01 66.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.381 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -73.41 -36.6 66.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.23 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.52 -34.78 74.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 109.975 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -76.72 -35.89 57.54 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.505 1.128 . . . . 0.0 109.278 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 94.5 mt -72.84 -41.34 61.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.286 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.723 ' O ' HG23 ' A' ' 17' ' ' THR . 0.0 OUTLIER -65.35 -37.69 87.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 110.323 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 2.7 tpm_? -80.07 -32.54 39.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 110.262 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.55 -31.73 47.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 9.5 t -80.37 -3.92 51.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 110.043 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.723 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.3 p -103.9 63.54 0.77 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 110.369 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.48 HG22 ' CG ' ' A' ' 19' ' ' GLU . 94.2 mt -133.66 -64.05 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.302 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' GLU . . . . . 0.48 ' CG ' HG22 ' A' ' 18' ' ' ILE . 0.1 OUTLIER 179.11 -36.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 110.312 -179.969 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -114.01 92.58 26.57 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 110.991 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 166.81 28.37 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.51 1.795 . . . . 0.0 110.96 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 51.91 80.69 0.09 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.452 1.095 . . . . 0.0 110.28 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 30.3 tp60 -56.3 146.74 22.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 110.258 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . 51.1 66.65 1.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.327 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 8.0 t . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 108.282 -179.964 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.1 mtt . . . . . 0 N--CA 1.454 -0.255 0 CA-C-O 120.486 0.184 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 21.8 t0 -69.85 -30.43 67.91 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.136 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.18 -37.53 33.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 57.6 t -73.97 -33.69 37.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.428 ' HA ' HG22 ' A' ' 8' ' ' THR . 9.0 pt20 -80.05 -13.87 58.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.321 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' TYR . . . . . 0.465 ' CD1' ' C ' ' A' ' 6' ' ' TYR . 3.1 t80 -79.32 -32.94 43.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 110.992 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -76.71 -46.96 23.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.429 1.08 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.428 HG22 ' HA ' ' A' ' 5' ' ' GLN . 7.3 t -61.73 -23.46 66.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 110.416 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -74.82 -32.61 62.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 110.304 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 56.3 p -65.22 -24.21 67.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.132 . . . . 0.0 109.957 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -95.55 -25.04 16.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.421 ' O ' ' N ' ' A' ' 16' ' ' SER . 65.9 mt -79.98 -34.72 15.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 0.0 109.272 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.458 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 8.2 ptm180 -66.54 -44.29 82.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 0.0 110.261 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.668 ' HA ' HG22 ' A' ' 17' ' ' THR . 0.0 OUTLIER -80.02 -18.67 49.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 110.312 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -88.69 -33.81 17.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 109.324 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.421 ' N ' ' O ' ' A' ' 12' ' ' ILE . 5.4 t -83.03 -7.23 59.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.042 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.729 ' O ' HG23 ' A' ' 17' ' ' THR . 12.6 t -115.5 60.81 0.7 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 110.41 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.548 HG23 ' O ' ' A' ' 17' ' ' THR . 0.7 OUTLIER -155.31 -46.12 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.291 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -153.01 84.8 1.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 110.314 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -159.52 161.93 26.23 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 110.99 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 133.97 17.17 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.465 1.771 . . . . 0.0 111.012 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -123.63 74.24 1.25 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.119 . . . . 0.0 110.331 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.504 ' O ' ' HB3' ' A' ' 24' ' ' ALA . 0.0 OUTLIER 179.68 75.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.307 -179.967 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.504 ' HB3' ' O ' ' A' ' 23' ' ' GLN . . . 71.57 -62.07 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 4.6 t . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 108.286 179.994 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.1 mtt . . . . . 0 N--CA 1.454 -0.255 0 CA-C-O 120.486 0.184 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 21.8 t0 -69.85 -30.43 67.91 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.136 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.18 -37.53 33.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 57.6 t -73.97 -33.69 37.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.428 ' HA ' HG22 ' A' ' 8' ' ' THR . 9.0 pt20 -80.05 -13.87 58.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.321 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' TYR . . . . . 0.465 ' CD1' ' C ' ' A' ' 6' ' ' TYR . 3.1 t80 -79.32 -32.94 43.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 110.992 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -76.71 -46.96 23.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.429 1.08 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.428 HG22 ' HA ' ' A' ' 5' ' ' GLN . 7.3 t -61.73 -23.46 66.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 110.416 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -74.82 -32.61 62.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 110.304 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 56.3 p -65.22 -24.21 67.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.132 . . . . 0.0 109.957 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -95.55 -25.04 16.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.421 ' O ' ' N ' ' A' ' 16' ' ' SER . 65.9 mt -79.98 -34.72 15.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 0.0 109.272 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.458 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 8.2 ptm180 -66.54 -44.29 82.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 0.0 110.261 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.668 ' HA ' HG22 ' A' ' 17' ' ' THR . 0.0 OUTLIER -80.02 -18.67 49.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 110.312 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -88.69 -33.81 17.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 109.324 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.421 ' N ' ' O ' ' A' ' 12' ' ' ILE . 5.4 t -83.03 -7.23 59.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.042 179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.729 ' O ' HG23 ' A' ' 17' ' ' THR . 12.6 t -115.5 60.81 0.7 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 110.41 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.548 HG23 ' O ' ' A' ' 17' ' ' THR . 0.7 OUTLIER -155.31 -46.12 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.291 -179.984 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -153.01 84.8 1.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 110.314 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -159.52 161.93 26.23 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 110.99 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 133.97 17.17 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.465 1.771 . . . . 0.0 111.012 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -123.63 74.24 1.25 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.119 . . . . 0.0 110.331 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.504 ' O ' ' HB3' ' A' ' 24' ' ' ALA . 0.0 OUTLIER 179.68 75.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.307 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.504 ' HB3' ' O ' ' A' ' 23' ' ' GLN . . . 71.57 -62.07 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 4.6 t . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 108.286 179.994 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.487 0.184 . . . . 0.0 111.007 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -70.95 -29.91 66.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.138 . . . . 0.0 109.254 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -80.19 -37.38 33.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 61.3 t -74.14 -33.6 35.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.128 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 8.8 pt20 -80.08 -16.19 55.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 110.32 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' TYR . . . . . 0.498 ' O ' ' CG ' ' A' ' 9' ' ' ARG . 35.6 t80 -80.04 -30.0 39.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 111.01 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -79.96 -37.04 35.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 109.321 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 54.5 m -79.9 2.22 24.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.448 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.498 ' CG ' ' O ' ' A' ' 6' ' ' TYR . 0.0 OUTLIER -71.82 -25.71 62.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 110.266 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 91.0 p -72.33 -30.73 65.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.17 . . . . 0.0 110.008 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -73.35 -50.28 22.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.452 ' O ' ' CB ' ' A' ' 16' ' ' SER . 1.3 pp -69.93 -31.92 49.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.355 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.74 ' O ' HG23 ' A' ' 17' ' ' THR . 0.3 OUTLIER -67.17 -39.79 86.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 110.352 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.402 ' HB2' ' NH1' ' A' ' 14' ' ' ARG . 6.4 mtm105 -79.87 -32.67 40.43 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.11 . . . . 0.0 110.324 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.38 -32.94 49.16 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.156 . . . . 0.0 109.309 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.452 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 29.1 t -78.59 -6.23 55.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.016 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.74 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.3 p -101.57 66.82 1.1 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 110.426 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 96.9 mt -131.78 -62.95 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 109.292 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -168.02 169.04 11.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.299 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.4 mmt -133.47 154.24 80.77 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.9 72.45 4.58 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.487 1.782 . . . . 0.0 111.029 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.4 tp60 50.04 84.37 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.312 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 3.7 pt20 -74.05 67.69 1.32 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.518 1.136 . . . . 0.0 110.277 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -89.56 -61.15 1.76 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 109.286 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 8.8 m . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 108.294 -179.994 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.487 0.184 . . . . 0.0 111.007 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -70.95 -29.91 66.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.138 . . . . 0.0 109.254 -179.945 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -80.19 -37.38 33.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 61.3 t -74.14 -33.6 35.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.128 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 8.8 pt20 -80.08 -16.19 55.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 110.32 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' TYR . . . . . 0.498 ' O ' ' CG ' ' A' ' 9' ' ' ARG . 35.6 t80 -80.04 -30.0 39.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 111.01 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -79.96 -37.04 35.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 109.321 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 54.5 m -79.9 2.22 24.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.448 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.498 ' CG ' ' O ' ' A' ' 6' ' ' TYR . 0.0 OUTLIER -71.82 -25.71 62.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 110.266 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 91.0 p -72.33 -30.73 65.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.17 . . . . 0.0 110.008 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -73.35 -50.28 22.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.452 ' O ' ' CB ' ' A' ' 16' ' ' SER . 1.3 pp -69.93 -31.92 49.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.355 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.74 ' O ' HG23 ' A' ' 17' ' ' THR . 0.3 OUTLIER -67.17 -39.79 86.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 110.352 179.978 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.402 ' HB2' ' NH1' ' A' ' 14' ' ' ARG . 6.4 mtm105 -79.87 -32.67 40.43 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.11 . . . . 0.0 110.324 179.941 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.38 -32.94 49.16 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.156 . . . . 0.0 109.309 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.452 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 29.1 t -78.59 -6.23 55.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.016 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.74 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.3 p -101.57 66.82 1.1 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 110.426 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 96.9 mt -131.78 -62.95 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 109.292 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -168.02 169.04 11.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.299 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.4 mmt -133.47 154.24 80.77 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.9 72.45 4.58 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.487 1.782 . . . . 0.0 111.029 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.4 tp60 50.04 84.37 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.312 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 3.7 pt20 -74.05 67.69 1.32 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.518 1.136 . . . . 0.0 110.277 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -89.56 -61.15 1.76 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 109.286 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 8.8 m . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 108.294 -179.994 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 19.6 ptm . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.499 0.19 . . . . 0.0 110.977 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 68.2 m-20 -69.95 -30.22 67.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.335 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.92 -34.16 39.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.559 1.162 . . . . 0.0 109.281 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 94.9 t -79.52 -31.98 14.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.494 ' HA ' HG22 ' A' ' 8' ' ' THR . 48.3 tt0 -79.72 -22.22 43.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.103 . . . . 0.0 110.308 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' TYR . . . . . 0.492 ' O ' ' CD ' ' A' ' 9' ' ' ARG . 29.0 t80 -79.95 -26.61 39.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 111.021 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.03 -36.76 35.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.494 HG22 ' HA ' ' A' ' 5' ' ' GLN . 14.2 t -80.11 4.05 18.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 110.42 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.492 ' CD ' ' O ' ' A' ' 6' ' ' TYR . 0.1 OUTLIER -71.19 -27.6 63.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 110.348 179.979 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 76.6 p -69.49 -29.3 66.91 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.46 1.1 . . . . 0.0 110.01 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -77.8 -43.25 31.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 47.6 mt -72.93 -33.68 44.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.096 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.762 ' O ' HG23 ' A' ' 17' ' ' THR . 27.5 ttp180 -64.24 -43.03 96.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 110.299 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -78.48 -30.35 47.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.536 1.147 . . . . 0.0 110.306 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -81.25 -16.72 51.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 13.1 t -103.8 16.81 25.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 110.004 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.762 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.3 p -122.6 46.59 2.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 110.379 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.67 HG23 ' O ' ' A' ' 17' ' ' THR . 1.0 OUTLIER -159.12 47.45 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 0.0 109.277 179.996 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 19' ' ' GLU . . . . . 0.402 ' OE2' ' CB ' ' A' ' 22' ' ' GLN . 1.3 tt0 -75.59 67.72 2.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 110.29 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' MET . . . . . 0.481 ' N ' ' CD ' ' A' ' 21' ' ' PRO . 0.0 OUTLIER -79.84 -52.13 1.09 Allowed Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 111.021 179.963 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 21' ' ' PRO . . . . . 0.481 ' CD ' ' N ' ' A' ' 20' ' ' MET . 18.3 Cg_endo -74.98 101.31 1.45 Allowed 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.493 1.786 . . . . 0.0 110.98 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.402 ' CB ' ' OE2' ' A' ' 19' ' ' GLU . 0.4 OUTLIER -172.78 101.52 0.14 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.525 1.141 . . . . 0.0 110.337 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 1.6 mp0 -71.66 153.53 42.01 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.525 1.14 . . . . 0.0 110.325 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -122.99 -61.11 1.46 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 109.271 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 108.368 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.47 0.176 . . . . 0.0 110.996 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.0 t0 -69.88 -30.01 67.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 109.309 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -79.9 -39.06 31.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 73.4 t -73.89 -34.37 39.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 109.326 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 3.6 pp0? -79.89 -14.78 58.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.321 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' TYR . . . . . 0.436 ' CD1' ' C ' ' A' ' 6' ' ' TYR . 2.4 t80 -79.25 -38.16 36.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 110.967 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -72.34 -38.1 68.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.142 . . . . 0.0 109.348 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 5.5 p -59.04 -23.18 61.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.451 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.437 ' HA ' ' CG2' ' A' ' 12' ' ' ILE . 0.2 OUTLIER -75.1 -42.22 57.01 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.502 1.127 . . . . 0.0 110.338 179.968 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 60.4 p -54.76 -21.41 10.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.989 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.783 ' HB1' ' NH2' ' A' ' 14' ' ' ARG . . . -102.26 -21.19 14.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.562 1.164 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.437 ' CG2' ' HA ' ' A' ' 9' ' ' ARG . 0.4 OUTLIER -79.46 -34.16 15.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 109.277 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.534 ' O ' HG22 ' A' ' 17' ' ' THR . 0.2 OUTLIER -68.86 -42.46 77.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 110.298 -179.973 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 14' ' ' ARG . . . . . 0.783 ' NH2' ' HB1' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -80.0 -22.73 42.13 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.502 1.126 . . . . 0.0 110.306 179.982 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.496 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -86.64 -36.1 18.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.103 . . . . 0.0 109.259 -179.934 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.448 ' O ' ' CA ' ' A' ' 21' ' ' PRO . 22.7 t -74.45 -13.2 60.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 1.163 . . . . 0.0 110.035 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.534 HG22 ' O ' ' A' ' 13' ' ' ARG . 9.8 t -108.07 47.56 0.89 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 110.436 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -111.53 -16.68 8.98 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 5.9 pt-20 -151.03 -56.89 0.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 110.279 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' MET . . . . . 0.459 ' CG ' ' O ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -153.65 93.03 3.08 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.458 1.099 . . . . 0.0 111.025 179.999 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 21' ' ' PRO . . . . . 0.448 ' CA ' ' O ' ' A' ' 16' ' ' SER . 18.3 Cg_endo -74.97 115.7 4.37 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.439 1.757 . . . . 0.0 110.975 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -172.0 83.89 0.07 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 110.323 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER 58.23 161.81 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 110.273 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.33 144.27 51.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 109.27 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 65.5 m . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 108.315 -179.997 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 21.2 ptp . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.467 0.175 . . . . 0.0 110.989 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ASP . . . . . 0.407 ' HA ' ' CG ' ' A' ' 5' ' ' GLN . 1.0 OUTLIER -69.79 -29.97 67.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.519 1.137 . . . . 0.0 109.299 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.98 -36.26 36.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.304 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 83.3 t -77.58 -33.57 19.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 109.345 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.407 ' CG ' ' HA ' ' A' ' 2' ' ' ASP . 3.9 pp0? -79.27 -13.69 59.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.108 . . . . 0.0 110.253 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' TYR . . . . . 0.5 ' O ' ' CG ' ' A' ' 9' ' ' ARG . 2.4 t80 -79.64 -36.77 37.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 110.966 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.5 mt -77.24 -36.8 54.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.304 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 2.2 p -80.05 3.82 19.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.35 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.5 ' CG ' ' O ' ' A' ' 6' ' ' TYR . 0.0 OUTLIER -71.64 -29.81 65.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 110.249 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 24.6 p -67.33 -42.88 82.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.026 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -69.33 -42.68 75.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 109.261 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.435 ' O ' ' N ' ' A' ' 16' ' ' SER . 38.1 mm -70.14 -33.14 53.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.117 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.843 ' O ' HG23 ' A' ' 17' ' ' THR . 4.3 ttm180 -55.3 -45.63 76.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.3 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 50.9 ttp85 -77.39 -35.28 54.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.865 ' O ' HD11 ' A' ' 18' ' ' ILE . . . -77.46 -5.79 51.18 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.435 ' N ' ' O ' ' A' ' 12' ' ' ILE . 8.3 t -116.58 19.29 14.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.978 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.843 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.3 p -121.73 30.9 6.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 110.369 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.865 HD11 ' O ' ' A' ' 15' ' ' ALA . 0.2 OUTLIER -130.16 -44.86 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 109.29 179.988 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 19' ' ' GLU . . . . . 0.424 ' N ' HG12 ' A' ' 18' ' ' ILE . 6.0 pt-20 -179.68 70.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.108 . . . . 0.0 110.308 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 7.9 mtp -126.93 152.07 74.89 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 111.034 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 65.68 6.08 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.486 1.782 . . . . 0.0 111.01 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 38.94 90.81 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.278 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -38.91 144.06 0.13 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.13 . . . . 0.0 110.296 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -111.19 -61.19 1.73 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.441 1.088 . . . . 0.0 109.298 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 4.8 t . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 108.287 179.987 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.537 0.208 . . . . 0.0 111.018 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -69.59 -27.15 64.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.437 1.086 . . . . 0.0 109.272 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . 0.413 ' HG2' ' N ' ' A' ' 4' ' ' VAL . 0.1 OUTLIER -79.94 -33.98 39.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.166 . . . . 0.0 109.283 -179.967 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.413 ' N ' ' HG2' ' A' ' 3' ' ' LYS . 57.9 t -79.32 -31.46 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -79.56 -14.57 58.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.5 t80 -77.67 -43.45 31.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.414 1.071 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mt -73.96 -39.19 63.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 109.279 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 3.5 m -60.13 -35.64 75.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 110.409 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.02 -40.67 53.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 110.28 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 60.1 p -60.94 -21.27 63.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 109.952 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -69.83 -58.55 3.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.105 . . . . 0.0 109.286 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.445 ' O ' ' N ' ' A' ' 16' ' ' SER . 2.3 pp -72.23 -39.99 65.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.112 . . . . 0.0 109.317 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 15.0 ttp85 -52.79 -43.44 65.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.292 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 64.5 mtt-85 -71.67 -28.4 63.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.31 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -99.69 14.88 28.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 12' ' ' ILE . 6.3 t -133.04 18.92 4.09 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.437 1.085 . . . . 0.0 110.019 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.569 HG23 ' O ' ' A' ' 17' ' ' THR . 8.9 t . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.417 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.537 0.208 . . . . 0.0 111.018 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -69.59 -27.15 64.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.437 1.086 . . . . 0.0 109.272 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . 0.413 ' HG2' ' N ' ' A' ' 4' ' ' VAL . 0.1 OUTLIER -79.94 -33.98 39.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.166 . . . . 0.0 109.283 -179.967 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.413 ' N ' ' HG2' ' A' ' 3' ' ' LYS . 57.9 t -79.32 -31.46 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -79.56 -14.57 58.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.5 t80 -77.67 -43.45 31.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.414 1.071 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mt -73.96 -39.19 63.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 109.279 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 3.5 m -60.13 -35.64 75.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 110.409 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.02 -40.67 53.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 110.28 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 60.1 p -60.94 -21.27 63.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 109.952 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -69.83 -58.55 3.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.105 . . . . 0.0 109.286 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.445 ' O ' ' N ' ' A' ' 16' ' ' SER . 2.3 pp -72.23 -39.99 65.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.112 . . . . 0.0 109.317 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 15.0 ttp85 -52.79 -43.44 65.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.292 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 64.5 mtt-85 -71.67 -28.4 63.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.31 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -99.69 14.88 28.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 12' ' ' ILE . 6.3 t -133.04 18.92 4.09 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.437 1.085 . . . . 0.0 110.019 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.569 HG23 ' O ' ' A' ' 17' ' ' THR . 8.9 t . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.417 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 71.3 mmm . . . . . 0 N--CA 1.453 -0.28 0 CA-C-O 120.513 0.197 . . . . 0.0 110.974 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . 0.4 ' HA ' ' CG ' ' A' ' 5' ' ' GLN . 0.4 OUTLIER -70.15 -29.4 66.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.436 1.085 . . . . 0.0 109.305 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -79.68 -39.7 30.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.313 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 46.7 t -73.76 -34.95 42.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 109.264 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' GLN . . . . . 0.4 ' CG ' ' HA ' ' A' ' 2' ' ' ASP . 3.0 pp0? -79.77 -18.04 51.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.092 . . . . 0.0 110.311 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -78.64 -45.46 21.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 110.997 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 tt -72.04 -38.66 69.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 7.7 m -57.98 -41.1 82.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 110.385 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.437 ' O ' ' N ' ' A' ' 13' ' ' ARG . 49.8 mtp180 -72.41 -33.44 67.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 110.302 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.9 m -62.68 -38.4 90.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.957 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.427 ' HA ' ' NE ' ' A' ' 14' ' ' ARG . . . -78.79 -38.37 38.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.336 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.459 ' O ' ' CB ' ' A' ' 16' ' ' SER . 17.9 mm -70.28 -29.91 41.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.715 ' O ' HG23 ' A' ' 17' ' ' THR . 0.0 OUTLIER -64.67 -44.04 91.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.274 -179.959 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . 0.427 ' NE ' ' HA ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -77.14 -31.21 55.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 110.325 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.406 ' N ' ' HG3' ' A' ' 14' ' ' ARG . . . -81.38 -19.18 43.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.459 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 26.9 t -100.24 14.3 31.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.024 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.715 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.2 p . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.388 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 71.3 mmm . . . . . 0 N--CA 1.453 -0.28 0 CA-C-O 120.513 0.197 . . . . 0.0 110.974 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . 0.4 ' HA ' ' CG ' ' A' ' 5' ' ' GLN . 0.4 OUTLIER -70.15 -29.4 66.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.436 1.085 . . . . 0.0 109.305 -179.976 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -79.68 -39.7 30.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.313 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 46.7 t -73.76 -34.95 42.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 109.264 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' GLN . . . . . 0.4 ' CG ' ' HA ' ' A' ' 2' ' ' ASP . 3.0 pp0? -79.77 -18.04 51.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.092 . . . . 0.0 110.311 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -78.64 -45.46 21.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 110.997 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 tt -72.04 -38.66 69.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 7.7 m -57.98 -41.1 82.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 110.385 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.437 ' O ' ' N ' ' A' ' 13' ' ' ARG . 49.8 mtp180 -72.41 -33.44 67.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 110.302 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.9 m -62.68 -38.4 90.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.957 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.427 ' HA ' ' NE ' ' A' ' 14' ' ' ARG . . . -78.79 -38.37 38.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.336 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.459 ' O ' ' CB ' ' A' ' 16' ' ' SER . 17.9 mm -70.28 -29.91 41.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.715 ' O ' HG23 ' A' ' 17' ' ' THR . 0.0 OUTLIER -64.67 -44.04 91.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.274 -179.959 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . 0.427 ' NE ' ' HA ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -77.14 -31.21 55.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 110.325 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.406 ' N ' ' HG3' ' A' ' 14' ' ' ARG . . . -81.38 -19.18 43.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.459 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 26.9 t -100.24 14.3 31.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.024 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.715 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.2 p . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.388 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.8 ttt . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.512 0.196 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 61.5 t0 -75.61 -28.36 58.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.329 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -79.81 -34.35 39.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 68.8 t -79.74 -32.36 14.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 109.28 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 3.5 tp-100 -77.17 -13.16 59.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.334 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 5.6 t80 -77.63 -43.94 29.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 111.063 179.936 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.0 mt -72.79 -39.3 66.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 109.271 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 16.2 m -59.6 -44.33 93.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 110.394 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.497 ' O ' ' CG ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -72.01 -32.07 66.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 0.0 110.326 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 2.1 m -73.57 -36.01 65.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.991 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.441 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -71.31 -45.77 62.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.466 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 2.5 pp -70.47 -34.59 58.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.865 ' O ' HG23 ' A' ' 17' ' ' THR . 4.4 mmt85 -63.4 -48.39 78.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 0.0 110.294 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -77.66 -26.13 50.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 110.235 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.441 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -79.89 -29.09 39.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.27 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.441 ' N ' ' O ' ' A' ' 12' ' ' ILE . 10.9 t -86.21 2.44 47.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.557 1.16 . . . . 0.0 110.021 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.865 HG23 ' O ' ' A' ' 13' ' ' ARG . 14.2 p . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.543 1.152 . . . . 0.0 110.413 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.8 ttt . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.512 0.196 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 61.5 t0 -75.61 -28.36 58.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.329 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -79.81 -34.35 39.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 68.8 t -79.74 -32.36 14.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 109.28 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 3.5 tp-100 -77.17 -13.16 59.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.334 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 5.6 t80 -77.63 -43.94 29.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 111.063 179.936 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.0 mt -72.79 -39.3 66.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 109.271 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 16.2 m -59.6 -44.33 93.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 110.394 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.497 ' O ' ' CG ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -72.01 -32.07 66.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 0.0 110.326 179.969 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 2.1 m -73.57 -36.01 65.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.991 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.441 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -71.31 -45.77 62.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.466 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 2.5 pp -70.47 -34.59 58.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.865 ' O ' HG23 ' A' ' 17' ' ' THR . 4.4 mmt85 -63.4 -48.39 78.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 0.0 110.294 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -77.66 -26.13 50.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 110.235 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.441 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -79.89 -29.09 39.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.27 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.441 ' N ' ' O ' ' A' ' 12' ' ' ILE . 10.9 t -86.21 2.44 47.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.557 1.16 . . . . 0.0 110.021 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.865 HG23 ' O ' ' A' ' 13' ' ' ARG . 14.2 p . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.543 1.152 . . . . 0.0 110.413 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.0 ttm . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.482 0.182 . . . . 0.0 110.984 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -79.96 -23.82 41.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.87 -33.28 40.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 70.9 t -79.94 -30.69 13.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.11 . . . . 0.0 109.305 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 1.5 mm-40 -79.97 -16.42 55.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 110.314 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 21.6 t80 -77.47 -39.88 45.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.142 . . . . 0.0 110.949 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.441 HD13 ' O ' ' A' ' 7' ' ' LEU . 0.3 OUTLIER -73.4 -35.51 65.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 109.286 -179.951 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.554 ' O ' HG23 ' A' ' 12' ' ' ILE . 3.3 m -59.79 -32.26 70.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.405 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.422 ' HA ' ' CG1' ' A' ' 12' ' ' ILE . 21.1 ttt85 -72.52 -32.08 65.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.274 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . 0.44 ' HA ' ' CD ' ' A' ' 13' ' ' ARG . 57.1 p -78.28 -16.69 57.53 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.521 1.138 . . . . 0.0 110.0 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -91.7 -39.54 11.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.34 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.554 HG23 ' O ' ' A' ' 8' ' ' THR . 2.5 pp -72.35 -39.1 62.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.714 ' O ' HG23 ' A' ' 17' ' ' THR . 13.2 ptm180 -65.62 -37.67 87.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.264 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . 0.401 ' N ' ' CG ' ' A' ' 13' ' ' ARG . 6.2 mtm-85 -79.65 -34.24 40.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.12 . . . . 0.0 110.298 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -77.71 -30.48 51.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.331 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.422 ' N ' ' O ' ' A' ' 12' ' ' ILE . 15.6 t -82.07 -1.8 49.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 110.006 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.714 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.2 p . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 110.394 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.468 0.175 . . . . 0.0 110.998 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 27.4 t70 -69.88 -26.65 64.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.326 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -79.29 -34.52 42.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 59.6 t -79.43 -31.21 14.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -79.46 -15.58 57.55 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.494 1.121 . . . . 0.0 110.293 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . 0.486 ' O ' ' CG ' ' A' ' 9' ' ' ARG . 29.1 t80 -77.89 -33.68 51.86 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 111.001 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -79.32 -37.6 37.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.26 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 25.1 m -79.94 3.58 19.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 110.402 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.486 ' CG ' ' O ' ' A' ' 6' ' ' TYR . 0.0 OUTLIER -71.61 -27.34 63.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 110.331 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.05 -41.34 77.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 110.015 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -66.49 -40.85 89.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.341 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.405 ' O ' ' N ' ' A' ' 16' ' ' SER . 78.3 mt -74.6 -41.25 48.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.316 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.729 ' O ' HG23 ' A' ' 17' ' ' THR . 0.0 OUTLIER -64.09 -39.57 94.34 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.29 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 15.2 mtt85 -78.1 -35.18 49.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.138 . . . . 0.0 110.266 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.05 -19.54 54.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.405 ' N ' ' O ' ' A' ' 12' ' ' ILE . 22.1 t -98.41 12.98 33.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 109.949 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.729 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.1 p . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 110.396 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.7 mmt . . . . . 0 N--CA 1.454 -0.238 0 CA-C-O 120.519 0.199 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 26.6 m-20 -69.64 -26.64 64.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.107 . . . . 0.0 109.271 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -79.96 -38.99 31.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.759 ' O ' HG23 ' A' ' 8' ' ' THR . 57.6 t -73.91 -34.41 39.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.334 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 39.4 mm-40 -79.86 -17.28 53.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.147 . . . . 0.0 110.315 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 12.6 t80 -76.08 -39.42 55.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 110.946 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -72.38 -39.21 68.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.759 HG23 ' O ' ' A' ' 4' ' ' VAL . 30.6 p -56.95 -36.99 70.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.416 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.471 ' HA ' ' CG1' ' A' ' 12' ' ' ILE . 3.8 mtp180 -72.27 -32.96 67.12 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.509 1.131 . . . . 0.0 110.316 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 4.3 m -75.03 -35.85 61.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 110.014 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -71.55 -44.58 64.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.353 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.471 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 2.6 pp -70.93 -36.08 62.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 109.347 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.431 ' CG ' ' O ' ' A' ' 9' ' ' ARG . 13.6 mtt85 -61.45 -43.26 99.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 110.311 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . 0.805 ' HA ' HG22 ' A' ' 17' ' ' THR . 0.7 OUTLIER -80.04 -32.97 39.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.31 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.417 ' N ' ' HG3' ' A' ' 14' ' ' ARG . . . -71.67 -37.8 70.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.261 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.9 t -77.5 -9.95 59.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 109.996 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.805 HG22 ' HA ' ' A' ' 14' ' ' ARG . 6.0 t . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 110.417 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.7 mmt . . . . . 0 N--CA 1.454 -0.238 0 CA-C-O 120.519 0.199 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 26.6 m-20 -69.64 -26.64 64.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.107 . . . . 0.0 109.271 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -79.96 -38.99 31.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.759 ' O ' HG23 ' A' ' 8' ' ' THR . 57.6 t -73.91 -34.41 39.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.334 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 39.4 mm-40 -79.86 -17.28 53.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.147 . . . . 0.0 110.315 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 12.6 t80 -76.08 -39.42 55.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 110.946 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -72.38 -39.21 68.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.759 HG23 ' O ' ' A' ' 4' ' ' VAL . 30.6 p -56.95 -36.99 70.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.416 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.471 ' HA ' ' CG1' ' A' ' 12' ' ' ILE . 3.8 mtp180 -72.27 -32.96 67.12 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.509 1.131 . . . . 0.0 110.316 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 4.3 m -75.03 -35.85 61.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 110.014 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -71.55 -44.58 64.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.353 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.471 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 2.6 pp -70.93 -36.08 62.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 109.347 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.431 ' CG ' ' O ' ' A' ' 9' ' ' ARG . 13.6 mtt85 -61.45 -43.26 99.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 110.311 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . 0.805 ' HA ' HG22 ' A' ' 17' ' ' THR . 0.7 OUTLIER -80.04 -32.97 39.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.31 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.417 ' N ' ' HG3' ' A' ' 14' ' ' ARG . . . -71.67 -37.8 70.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.261 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.9 t -77.5 -9.95 59.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 109.996 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.805 HG22 ' HA ' ' A' ' 14' ' ' ARG . 6.0 t . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 110.417 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.2 tpp . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.563 0.22 . . . . 0.0 111.031 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 35.4 t0 -69.98 -27.77 64.99 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.11 . . . . 0.0 109.3 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 9.4 mttt -79.64 -34.64 40.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 60.8 t -79.53 -32.13 14.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -78.22 -11.02 59.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 110.32 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 51.0 t80 -77.96 -43.92 28.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.966 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -72.19 -36.43 69.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 0.0 109.239 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 11.0 m -55.87 -40.93 73.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.11 . . . . 0.0 110.441 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.465 ' HA ' ' CG1' ' A' ' 12' ' ' ILE . 0.1 OUTLIER -72.3 -33.27 67.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 110.314 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.25 -29.77 68.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.125 . . . . 0.0 110.035 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -78.0 -49.75 13.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.574 ' HA ' ' HB3' ' A' ' 15' ' ' ALA . 1.7 pp -69.65 -26.42 30.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.257 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 12.6 mtp85 -55.12 -50.54 68.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.569 1.168 . . . . 0.0 110.298 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -79.9 -30.68 40.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.43 1.081 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.574 ' HB3' ' HA ' ' A' ' 12' ' ' ILE . . . -69.56 -28.18 65.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.336 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.4 ' N ' ' O ' ' A' ' 12' ' ' ILE . 0.4 OUTLIER -99.96 8.1 44.31 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.139 . . . . 0.0 109.997 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 110.431 179.956 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.542 0.21 . . . . 0.0 111.035 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -70.09 -27.79 64.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.334 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.83 -34.32 39.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 89.5 t -79.73 -32.21 14.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 1.2 mm100 -78.16 -18.37 55.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 110.312 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 7.6 t80 -78.62 -43.23 26.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.564 1.165 . . . . 0.0 111.047 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.5 mt -72.69 -39.67 66.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 13.8 m -52.09 -39.38 59.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.091 . . . . 0.0 110.402 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -73.75 -39.07 64.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.109 . . . . 0.0 110.322 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 69.7 m -79.0 0.91 25.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 109.999 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.413 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -109.63 -35.22 6.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 109.273 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 1.1 pp -80.02 -35.93 16.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.271 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.424 ' O ' HG22 ' A' ' 17' ' ' THR . 14.2 ptp180 -68.45 -39.41 81.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.487 1.117 . . . . 0.0 110.269 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . 0.722 ' HA ' HG22 ' A' ' 17' ' ' THR . 0.0 OUTLIER -79.96 -29.19 39.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.437 1.086 . . . . 0.0 110.259 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.413 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -80.98 -31.26 34.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 9.5 t -85.01 -6.98 59.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.012 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.722 HG22 ' HA ' ' A' ' 14' ' ' ARG . 10.9 t . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.399 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.539 0.209 . . . . 0.0 111.025 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . 0.42 ' HA ' ' CG ' ' A' ' 5' ' ' GLN . 25.4 t0 -70.17 -31.04 68.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 0.0 109.283 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 4.0 tmtm? -80.0 -38.67 31.6 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.318 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 48.7 t -74.44 -34.51 36.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 109.344 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' GLN . . . . . 0.42 ' CG ' ' HA ' ' A' ' 2' ' ' ASP . 1.0 OUTLIER -79.96 -20.35 45.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 110.308 179.958 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 2.5 t80 -74.13 -36.02 64.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.154 . . . . 0.0 111.044 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.08 -41.35 64.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.34 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 2.3 p -53.85 -40.01 66.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.381 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -73.41 -36.6 66.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.23 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.52 -34.78 74.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 109.975 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -76.72 -35.89 57.54 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.505 1.128 . . . . 0.0 109.278 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 94.5 mt -72.84 -41.34 61.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.286 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.723 ' O ' HG23 ' A' ' 17' ' ' THR . 0.0 OUTLIER -65.35 -37.69 87.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 110.323 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 2.7 tpm_? -80.07 -32.54 39.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 110.262 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.55 -31.73 47.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 9.5 t -80.37 -3.92 51.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 110.043 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.723 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.3 p . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 110.369 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.1 mtt . . . . . 0 N--CA 1.454 -0.255 0 CA-C-O 120.486 0.184 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 21.8 t0 -69.85 -30.43 67.91 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.136 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.18 -37.53 33.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 57.6 t -73.97 -33.69 37.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' GLN . . . . . 0.428 ' HA ' HG22 ' A' ' 8' ' ' THR . 9.0 pt20 -80.05 -13.87 58.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.321 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . 0.465 ' C ' ' CD1' ' A' ' 6' ' ' TYR . 3.1 t80 -79.32 -32.94 43.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 110.992 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -76.71 -46.96 23.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.429 1.08 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.428 HG22 ' HA ' ' A' ' 5' ' ' GLN . 7.3 t -61.73 -23.46 66.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 110.416 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -74.82 -32.61 62.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 110.304 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 56.3 p -65.22 -24.21 67.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.132 . . . . 0.0 109.957 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -95.55 -25.04 16.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.421 ' O ' ' N ' ' A' ' 16' ' ' SER . 65.9 mt -79.98 -34.72 15.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 0.0 109.272 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.458 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 8.2 ptm180 -66.54 -44.29 82.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 0.0 110.261 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . 0.668 ' HA ' HG22 ' A' ' 17' ' ' THR . 0.0 OUTLIER -80.02 -18.67 49.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 110.312 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -88.69 -33.81 17.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 109.324 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.421 ' N ' ' O ' ' A' ' 12' ' ' ILE . 5.4 t -83.03 -7.23 59.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.042 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.729 HG23 ' O ' ' A' ' 17' ' ' THR . 12.6 t . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 110.41 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.1 mtt . . . . . 0 N--CA 1.454 -0.255 0 CA-C-O 120.486 0.184 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 21.8 t0 -69.85 -30.43 67.91 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.136 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.18 -37.53 33.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 57.6 t -73.97 -33.69 37.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' GLN . . . . . 0.428 ' HA ' HG22 ' A' ' 8' ' ' THR . 9.0 pt20 -80.05 -13.87 58.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.321 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . 0.465 ' C ' ' CD1' ' A' ' 6' ' ' TYR . 3.1 t80 -79.32 -32.94 43.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 110.992 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -76.71 -46.96 23.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.429 1.08 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.428 HG22 ' HA ' ' A' ' 5' ' ' GLN . 7.3 t -61.73 -23.46 66.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 110.416 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -74.82 -32.61 62.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 110.304 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 56.3 p -65.22 -24.21 67.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.132 . . . . 0.0 109.957 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -95.55 -25.04 16.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.421 ' O ' ' N ' ' A' ' 16' ' ' SER . 65.9 mt -79.98 -34.72 15.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 0.0 109.272 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.458 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 8.2 ptm180 -66.54 -44.29 82.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 0.0 110.261 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . 0.668 ' HA ' HG22 ' A' ' 17' ' ' THR . 0.0 OUTLIER -80.02 -18.67 49.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 110.312 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -88.69 -33.81 17.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 109.324 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.421 ' N ' ' O ' ' A' ' 12' ' ' ILE . 5.4 t -83.03 -7.23 59.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.042 179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.729 HG23 ' O ' ' A' ' 17' ' ' THR . 12.6 t . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 110.41 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.487 0.184 . . . . 0.0 111.007 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -70.95 -29.91 66.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.138 . . . . 0.0 109.254 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -80.19 -37.38 33.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 61.3 t -74.14 -33.6 35.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.128 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 8.8 pt20 -80.08 -16.19 55.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 110.32 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . 0.498 ' O ' ' CG ' ' A' ' 9' ' ' ARG . 35.6 t80 -80.04 -30.0 39.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 111.01 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -79.96 -37.04 35.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 109.321 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 54.5 m -79.9 2.22 24.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.448 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.498 ' CG ' ' O ' ' A' ' 6' ' ' TYR . 0.0 OUTLIER -71.82 -25.71 62.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 110.266 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 91.0 p -72.33 -30.73 65.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.17 . . . . 0.0 110.008 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -73.35 -50.28 22.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.452 ' O ' ' CB ' ' A' ' 16' ' ' SER . 1.3 pp -69.93 -31.92 49.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.355 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.74 ' O ' HG23 ' A' ' 17' ' ' THR . 0.3 OUTLIER -67.17 -39.79 86.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 110.352 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . 0.402 ' HB2' ' NH1' ' A' ' 14' ' ' ARG . 6.4 mtm105 -79.87 -32.67 40.43 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.11 . . . . 0.0 110.324 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.38 -32.94 49.16 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.156 . . . . 0.0 109.309 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.452 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 29.1 t -78.59 -6.23 55.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.016 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.74 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.3 p . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 110.426 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.487 0.184 . . . . 0.0 111.007 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -70.95 -29.91 66.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.138 . . . . 0.0 109.254 -179.945 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -80.19 -37.38 33.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 61.3 t -74.14 -33.6 35.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.128 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 8.8 pt20 -80.08 -16.19 55.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 110.32 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . 0.498 ' O ' ' CG ' ' A' ' 9' ' ' ARG . 35.6 t80 -80.04 -30.0 39.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 111.01 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -79.96 -37.04 35.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 109.321 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 54.5 m -79.9 2.22 24.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.448 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.498 ' CG ' ' O ' ' A' ' 6' ' ' TYR . 0.0 OUTLIER -71.82 -25.71 62.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 110.266 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 91.0 p -72.33 -30.73 65.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.17 . . . . 0.0 110.008 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -73.35 -50.28 22.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.452 ' O ' ' CB ' ' A' ' 16' ' ' SER . 1.3 pp -69.93 -31.92 49.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.355 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.74 ' O ' HG23 ' A' ' 17' ' ' THR . 0.3 OUTLIER -67.17 -39.79 86.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 110.352 179.978 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . 0.402 ' HB2' ' NH1' ' A' ' 14' ' ' ARG . 6.4 mtm105 -79.87 -32.67 40.43 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.11 . . . . 0.0 110.324 179.941 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.38 -32.94 49.16 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.156 . . . . 0.0 109.309 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.452 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 29.1 t -78.59 -6.23 55.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.016 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.74 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.3 p . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 110.426 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 19.6 ptm . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.499 0.19 . . . . 0.0 110.977 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 68.2 m-20 -69.95 -30.22 67.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.335 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.92 -34.16 39.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.559 1.162 . . . . 0.0 109.281 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 94.9 t -79.52 -31.98 14.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' GLN . . . . . 0.494 ' HA ' HG22 ' A' ' 8' ' ' THR . 48.3 tt0 -79.72 -22.22 43.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.103 . . . . 0.0 110.308 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . 0.492 ' O ' ' CD ' ' A' ' 9' ' ' ARG . 29.0 t80 -79.95 -26.61 39.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 111.021 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.03 -36.76 35.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.494 HG22 ' HA ' ' A' ' 5' ' ' GLN . 14.2 t -80.11 4.05 18.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 110.42 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.492 ' CD ' ' O ' ' A' ' 6' ' ' TYR . 0.1 OUTLIER -71.19 -27.6 63.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 110.348 179.979 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 76.6 p -69.49 -29.3 66.91 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.46 1.1 . . . . 0.0 110.01 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -77.8 -43.25 31.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 47.6 mt -72.93 -33.68 44.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.096 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.762 ' O ' HG23 ' A' ' 17' ' ' THR . 27.5 ttp180 -64.24 -43.03 96.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 110.299 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -78.48 -30.35 47.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.536 1.147 . . . . 0.0 110.306 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -81.25 -16.72 51.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 13.1 t -103.8 16.81 25.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 110.004 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.762 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.3 p . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 110.379 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.47 0.176 . . . . 0.0 110.996 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.0 t0 -69.88 -30.01 67.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 109.309 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -79.9 -39.06 31.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 73.4 t -73.89 -34.37 39.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 109.326 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 3.6 pp0? -79.89 -14.78 58.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.321 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . 0.436 ' CD1' ' C ' ' A' ' 6' ' ' TYR . 2.4 t80 -79.25 -38.16 36.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 110.967 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -72.34 -38.1 68.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.142 . . . . 0.0 109.348 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 5.5 p -59.04 -23.18 61.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.451 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.437 ' HA ' ' CG2' ' A' ' 12' ' ' ILE . 0.2 OUTLIER -75.1 -42.22 57.01 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.502 1.127 . . . . 0.0 110.338 179.968 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 60.4 p -54.76 -21.41 10.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.989 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.783 ' HB1' ' NH2' ' A' ' 14' ' ' ARG . . . -102.26 -21.19 14.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.562 1.164 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.437 ' CG2' ' HA ' ' A' ' 9' ' ' ARG . 0.4 OUTLIER -79.46 -34.16 15.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 109.277 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.534 ' O ' HG22 ' A' ' 17' ' ' THR . 0.2 OUTLIER -68.86 -42.46 77.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 110.298 -179.973 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . 0.783 ' NH2' ' HB1' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -80.0 -22.73 42.13 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.502 1.126 . . . . 0.0 110.306 179.982 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.496 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -86.64 -36.1 18.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.103 . . . . 0.0 109.259 -179.934 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 22.7 t -74.45 -13.2 60.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 1.163 . . . . 0.0 110.035 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.534 HG22 ' O ' ' A' ' 13' ' ' ARG . 9.8 t . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 110.436 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 21.2 ptp . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.467 0.175 . . . . 0.0 110.989 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . 0.407 ' HA ' ' CG ' ' A' ' 5' ' ' GLN . 1.0 OUTLIER -69.79 -29.97 67.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.519 1.137 . . . . 0.0 109.299 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.98 -36.26 36.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.304 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 83.3 t -77.58 -33.57 19.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 109.345 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' GLN . . . . . 0.407 ' CG ' ' HA ' ' A' ' 2' ' ' ASP . 3.9 pp0? -79.27 -13.69 59.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.108 . . . . 0.0 110.253 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . 0.5 ' O ' ' CG ' ' A' ' 9' ' ' ARG . 2.4 t80 -79.64 -36.77 37.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 110.966 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.5 mt -77.24 -36.8 54.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.304 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 2.2 p -80.05 3.82 19.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.35 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.5 ' CG ' ' O ' ' A' ' 6' ' ' TYR . 0.0 OUTLIER -71.64 -29.81 65.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 110.249 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 24.6 p -67.33 -42.88 82.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.026 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -69.33 -42.68 75.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 109.261 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.435 ' O ' ' N ' ' A' ' 16' ' ' SER . 38.1 mm -70.14 -33.14 53.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.117 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.843 ' O ' HG23 ' A' ' 17' ' ' THR . 4.3 ttm180 -55.3 -45.63 76.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.3 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 50.9 ttp85 -77.39 -35.28 54.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -77.46 -5.79 51.18 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.435 ' N ' ' O ' ' A' ' 12' ' ' ILE . 8.3 t -116.58 19.29 14.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.978 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.843 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.3 p . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 110.369 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.537 0.208 . . . . 0.0 111.018 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -69.59 -27.15 64.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.437 1.086 . . . . 0.0 109.272 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.413 ' HG2' ' N ' ' A' ' 4' ' ' VAL . 0.1 OUTLIER -79.94 -33.98 39.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.166 . . . . 0.0 109.283 -179.967 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.413 ' N ' ' HG2' ' A' ' 3' ' ' LYS . 57.9 t -79.32 -31.46 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -79.56 -14.57 58.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.5 t80 -77.67 -43.45 31.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.414 1.071 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mt -73.96 -39.19 63.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 109.279 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 3.5 m -60.13 -35.64 75.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 110.409 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.02 -40.67 53.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 110.28 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 60.1 p -60.94 -21.27 63.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 109.952 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -69.83 -58.55 3.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.105 . . . . 0.0 109.286 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.445 ' O ' ' N ' ' A' ' 16' ' ' SER . 2.3 pp -72.23 -39.99 65.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.112 . . . . 0.0 109.317 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 15.0 ttp85 -52.79 -43.44 65.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.292 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 64.5 mtt-85 -71.67 -28.4 63.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.31 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -99.69 14.88 28.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 12' ' ' ILE . 6.3 t -133.04 18.92 4.09 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.437 1.085 . . . . 0.0 110.019 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.569 HG23 ' O ' ' A' ' 17' ' ' THR . 8.9 t -127.2 59.16 1.43 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.417 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 5.0 mp -115.58 -64.23 1.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.277 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.68 -60.79 2.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 110.264 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -91.23 151.99 43.5 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 0.0 111.011 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 165.48 31.17 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.531 1.806 . . . . 0.0 110.975 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -179.21 101.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 110.316 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' A' ' 25' ' ' CYS . 2.3 mt-30 -140.27 90.54 2.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 110.295 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . 64.05 -78.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 109.295 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.438 ' N ' ' O ' ' A' ' 23' ' ' GLN . 31.1 p . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 108.277 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.537 0.208 . . . . 0.0 111.018 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -69.59 -27.15 64.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.437 1.086 . . . . 0.0 109.272 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.413 ' HG2' ' N ' ' A' ' 4' ' ' VAL . 0.1 OUTLIER -79.94 -33.98 39.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.166 . . . . 0.0 109.283 -179.967 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.413 ' N ' ' HG2' ' A' ' 3' ' ' LYS . 57.9 t -79.32 -31.46 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -79.56 -14.57 58.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.5 t80 -77.67 -43.45 31.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.414 1.071 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mt -73.96 -39.19 63.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 109.279 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 3.5 m -60.13 -35.64 75.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 110.409 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -76.02 -40.67 53.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 110.28 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 60.1 p -60.94 -21.27 63.27 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 109.952 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -69.83 -58.55 3.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.105 . . . . 0.0 109.286 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.445 ' O ' ' N ' ' A' ' 16' ' ' SER . 2.3 pp -72.23 -39.99 65.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.112 . . . . 0.0 109.317 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 15.0 ttp85 -52.79 -43.44 65.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.292 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 64.5 mtt-85 -71.67 -28.4 63.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 110.31 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -99.69 14.88 28.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 12' ' ' ILE . 6.3 t -133.04 18.92 4.09 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.437 1.085 . . . . 0.0 110.019 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.569 HG23 ' O ' ' A' ' 17' ' ' THR . 8.9 t -127.2 59.16 1.43 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.417 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 5.0 mp -115.58 -64.23 1.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.277 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.68 -60.79 2.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 110.264 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -91.23 151.99 43.5 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 0.0 111.011 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 165.48 31.17 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.531 1.806 . . . . 0.0 110.975 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -179.21 101.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 110.316 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' A' ' 25' ' ' CYS . 2.3 mt-30 -140.27 90.54 2.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 110.295 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . 64.05 -78.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 109.295 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.438 ' N ' ' O ' ' A' ' 23' ' ' GLN . 31.1 p . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 108.277 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 71.3 mmm . . . . . 0 N--CA 1.453 -0.28 0 CA-C-O 120.513 0.197 . . . . 0.0 110.974 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . 0.4 ' HA ' ' CG ' ' A' ' 5' ' ' GLN . 0.4 OUTLIER -70.15 -29.4 66.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.436 1.085 . . . . 0.0 109.305 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -79.68 -39.7 30.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.313 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 46.7 t -73.76 -34.95 42.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 109.264 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.4 ' CG ' ' HA ' ' A' ' 2' ' ' ASP . 3.0 pp0? -79.77 -18.04 51.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.092 . . . . 0.0 110.311 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -78.64 -45.46 21.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 110.997 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 tt -72.04 -38.66 69.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 7.7 m -57.98 -41.1 82.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 110.385 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.437 ' O ' ' N ' ' A' ' 13' ' ' ARG . 49.8 mtp180 -72.41 -33.44 67.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 110.302 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.9 m -62.68 -38.4 90.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.957 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.427 ' HA ' ' NE ' ' A' ' 14' ' ' ARG . . . -78.79 -38.37 38.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.336 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.459 ' O ' ' CB ' ' A' ' 16' ' ' SER . 17.9 mm -70.28 -29.91 41.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.715 ' O ' HG23 ' A' ' 17' ' ' THR . 0.0 OUTLIER -64.67 -44.04 91.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.274 -179.959 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.427 ' NE ' ' HA ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -77.14 -31.21 55.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 110.325 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.406 ' N ' ' HG3' ' A' ' 14' ' ' ARG . . . -81.38 -19.18 43.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.459 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 26.9 t -100.24 14.3 31.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.024 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.715 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.2 p -121.96 69.33 0.94 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.388 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 2.9 pt -148.74 41.91 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 69.42 -61.18 0.45 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 110.294 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -113.66 92.7 25.25 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 111.035 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 160.05 40.69 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.547 1.814 . . . . 0.0 110.977 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -178.67 110.54 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.325 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 14.5 pt20 -59.77 154.8 17.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.568 1.168 . . . . 0.0 110.276 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -160.89 -61.23 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.286 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 31.8 p . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.449 1.093 . . . . 0.0 108.293 -179.966 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 71.3 mmm . . . . . 0 N--CA 1.453 -0.28 0 CA-C-O 120.513 0.197 . . . . 0.0 110.974 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . 0.4 ' HA ' ' CG ' ' A' ' 5' ' ' GLN . 0.4 OUTLIER -70.15 -29.4 66.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.436 1.085 . . . . 0.0 109.305 -179.976 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -79.68 -39.7 30.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.546 1.154 . . . . 0.0 109.313 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 46.7 t -73.76 -34.95 42.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 109.264 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.4 ' CG ' ' HA ' ' A' ' 2' ' ' ASP . 3.0 pp0? -79.77 -18.04 51.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.092 . . . . 0.0 110.311 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 2.9 t80 -78.64 -45.46 21.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 110.997 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 tt -72.04 -38.66 69.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 7.7 m -57.98 -41.1 82.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 110.385 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.437 ' O ' ' N ' ' A' ' 13' ' ' ARG . 49.8 mtp180 -72.41 -33.44 67.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 110.302 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.9 m -62.68 -38.4 90.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.957 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.427 ' HA ' ' NE ' ' A' ' 14' ' ' ARG . . . -78.79 -38.37 38.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.336 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.459 ' O ' ' CB ' ' A' ' 16' ' ' SER . 17.9 mm -70.28 -29.91 41.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.715 ' O ' HG23 ' A' ' 17' ' ' THR . 0.0 OUTLIER -64.67 -44.04 91.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.274 -179.959 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.427 ' NE ' ' HA ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -77.14 -31.21 55.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 110.325 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.406 ' N ' ' HG3' ' A' ' 14' ' ' ARG . . . -81.38 -19.18 43.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.459 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 26.9 t -100.24 14.3 31.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.024 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.715 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.2 p -121.96 69.33 0.94 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.388 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 2.9 pt -148.74 41.91 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 0.0 109.338 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 69.42 -61.18 0.45 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 110.294 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -113.66 92.7 25.25 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 111.035 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 160.05 40.69 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.547 1.814 . . . . 0.0 110.977 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -178.67 110.54 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.325 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 14.5 pt20 -59.77 154.8 17.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.568 1.168 . . . . 0.0 110.276 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -160.89 -61.23 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.286 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 31.8 p . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.449 1.093 . . . . 0.0 108.293 -179.966 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.8 ttt . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.512 0.196 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 61.5 t0 -75.61 -28.36 58.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.329 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -79.81 -34.35 39.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 68.8 t -79.74 -32.36 14.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 109.28 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 3.5 tp-100 -77.17 -13.16 59.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.334 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 5.6 t80 -77.63 -43.94 29.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 111.063 179.936 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.0 mt -72.79 -39.3 66.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 109.271 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 16.2 m -59.6 -44.33 93.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 110.394 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.497 ' O ' ' CG ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -72.01 -32.07 66.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 0.0 110.326 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 2.1 m -73.57 -36.01 65.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.991 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.441 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -71.31 -45.77 62.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.466 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 2.5 pp -70.47 -34.59 58.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.865 ' O ' HG23 ' A' ' 17' ' ' THR . 4.4 mmt85 -63.4 -48.39 78.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 0.0 110.294 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -77.66 -26.13 50.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 110.235 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.441 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -79.89 -29.09 39.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.27 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.441 ' N ' ' O ' ' A' ' 12' ' ' ILE . 10.9 t -86.21 2.44 47.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.557 1.16 . . . . 0.0 110.021 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.865 HG23 ' O ' ' A' ' 13' ' ' ARG . 14.2 p -108.6 62.91 0.61 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.543 1.152 . . . . 0.0 110.413 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.434 HG23 ' O ' ' A' ' 17' ' ' THR . 24.3 pt -152.61 44.84 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 6.4 tt0 67.28 163.5 0.19 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.32 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.9 ptt? -85.81 152.25 56.4 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 111.011 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 148.31 34.85 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.509 1.794 . . . . 0.0 110.999 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -150.31 95.37 2.25 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 110.281 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 10.1 pt20 -171.84 162.35 6.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 110.263 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -71.22 172.63 8.94 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.477 1.111 . . . . 0.0 109.292 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 108.3 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.8 ttt . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.512 0.196 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 61.5 t0 -75.61 -28.36 58.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 109.329 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -79.81 -34.35 39.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 109.322 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 68.8 t -79.74 -32.36 14.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 109.28 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 3.5 tp-100 -77.17 -13.16 59.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.334 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 5.6 t80 -77.63 -43.94 29.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 111.063 179.936 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.0 mt -72.79 -39.3 66.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 109.271 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 16.2 m -59.6 -44.33 93.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 110.394 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.497 ' O ' ' CG ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -72.01 -32.07 66.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 0.0 110.326 179.969 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 2.1 m -73.57 -36.01 65.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.991 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.441 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -71.31 -45.77 62.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.466 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 2.5 pp -70.47 -34.59 58.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.865 ' O ' HG23 ' A' ' 17' ' ' THR . 4.4 mmt85 -63.4 -48.39 78.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.482 1.114 . . . . 0.0 110.294 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -77.66 -26.13 50.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 110.235 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.441 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -79.89 -29.09 39.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.27 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.441 ' N ' ' O ' ' A' ' 12' ' ' ILE . 10.9 t -86.21 2.44 47.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.557 1.16 . . . . 0.0 110.021 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.865 HG23 ' O ' ' A' ' 13' ' ' ARG . 14.2 p -108.6 62.91 0.61 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.543 1.152 . . . . 0.0 110.413 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.434 HG23 ' O ' ' A' ' 17' ' ' THR . 24.3 pt -152.61 44.84 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 6.4 tt0 67.28 163.5 0.19 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.32 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.9 ptt? -85.81 152.25 56.4 Favored Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.534 1.146 . . . . 0.0 111.011 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 148.31 34.85 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.509 1.794 . . . . 0.0 110.999 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -150.31 95.37 2.25 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 110.281 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 10.1 pt20 -171.84 162.35 6.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 110.263 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -71.22 172.63 8.94 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.477 1.111 . . . . 0.0 109.292 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 108.3 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.0 ttm . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.482 0.182 . . . . 0.0 110.984 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -79.96 -23.82 41.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 109.314 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.87 -33.28 40.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 70.9 t -79.94 -30.69 13.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.11 . . . . 0.0 109.305 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 1.5 mm-40 -79.97 -16.42 55.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 110.314 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 21.6 t80 -77.47 -39.88 45.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.142 . . . . 0.0 110.949 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.441 HD13 ' O ' ' A' ' 7' ' ' LEU . 0.3 OUTLIER -73.4 -35.51 65.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 109.286 -179.951 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.554 ' O ' HG23 ' A' ' 12' ' ' ILE . 3.3 m -59.79 -32.26 70.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.405 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.422 ' HA ' ' CG1' ' A' ' 12' ' ' ILE . 21.1 ttt85 -72.52 -32.08 65.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.274 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . 0.44 ' HA ' ' CD ' ' A' ' 13' ' ' ARG . 57.1 p -78.28 -16.69 57.53 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.521 1.138 . . . . 0.0 110.0 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -91.7 -39.54 11.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.34 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.554 HG23 ' O ' ' A' ' 8' ' ' THR . 2.5 pp -72.35 -39.1 62.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.714 ' O ' HG23 ' A' ' 17' ' ' THR . 13.2 ptm180 -65.62 -37.67 87.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.264 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.401 ' N ' ' CG ' ' A' ' 13' ' ' ARG . 6.2 mtm-85 -79.65 -34.24 40.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.12 . . . . 0.0 110.298 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -77.71 -30.48 51.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.331 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.422 ' N ' ' O ' ' A' ' 12' ' ' ILE . 15.6 t -82.07 -1.8 49.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 110.006 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.714 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.2 p -107.21 71.88 0.85 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 110.394 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 9.8 mm -109.1 -63.38 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.125 . . . . 0.0 109.284 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 13.2 tp10 -174.02 -59.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 110.323 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 17.4 mmt -104.29 152.5 39.25 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.111 . . . . 0.0 111.003 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 68.01 5.86 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.486 1.782 . . . . 0.0 111.004 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 16.4 pt20 40.15 68.99 0.34 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.292 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER 65.29 159.41 0.11 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 110.296 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -156.13 -61.13 0.1 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.2 m . . . . . 0 C--N 1.326 -0.432 0 O-C-N 124.481 1.113 . . . . 0.0 108.308 179.994 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.468 0.175 . . . . 0.0 110.998 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 27.4 t70 -69.88 -26.65 64.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.326 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -79.29 -34.52 42.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 59.6 t -79.43 -31.21 14.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -79.46 -15.58 57.55 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.494 1.121 . . . . 0.0 110.293 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . 0.486 ' O ' ' CG ' ' A' ' 9' ' ' ARG . 29.1 t80 -77.89 -33.68 51.86 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 111.001 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -79.32 -37.6 37.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.26 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 25.1 m -79.94 3.58 19.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 110.402 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.486 ' CG ' ' O ' ' A' ' 6' ' ' TYR . 0.0 OUTLIER -71.61 -27.34 63.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 110.331 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.05 -41.34 77.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 110.015 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -66.49 -40.85 89.53 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.341 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.405 ' O ' ' N ' ' A' ' 16' ' ' SER . 78.3 mt -74.6 -41.25 48.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.316 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.729 ' O ' HG23 ' A' ' 17' ' ' THR . 0.0 OUTLIER -64.09 -39.57 94.34 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.29 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 15.2 mtt85 -78.1 -35.18 49.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.138 . . . . 0.0 110.266 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.05 -19.54 54.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.405 ' N ' ' O ' ' A' ' 12' ' ' ILE . 22.1 t -98.41 12.98 33.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 109.949 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.94 ' O ' HD13 ' A' ' 18' ' ' ILE . 2.1 p -121.68 99.63 6.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 110.396 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.94 HD13 ' O ' ' A' ' 17' ' ' THR . 5.6 mm -134.29 36.97 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 20.1 tt0 -159.1 -59.28 0.07 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 110.311 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -143.9 92.68 6.3 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.552 1.157 . . . . 0.0 110.982 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 84.66 1.62 Allowed 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.503 1.791 . . . . 0.0 110.951 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -161.36 103.16 1.24 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 110.25 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 7.0 tp-100 -168.33 113.53 0.64 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.094 . . . . 0.0 110.294 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -99.09 66.74 1.56 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 109.3 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.535 1.147 . . . . 0.0 108.331 179.969 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.7 mmt . . . . . 0 N--CA 1.454 -0.238 0 CA-C-O 120.519 0.199 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 26.6 m-20 -69.64 -26.64 64.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.107 . . . . 0.0 109.271 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -79.96 -38.99 31.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.759 ' O ' HG23 ' A' ' 8' ' ' THR . 57.6 t -73.91 -34.41 39.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.334 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 39.4 mm-40 -79.86 -17.28 53.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.147 . . . . 0.0 110.315 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 12.6 t80 -76.08 -39.42 55.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 110.946 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -72.38 -39.21 68.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.759 HG23 ' O ' ' A' ' 4' ' ' VAL . 30.6 p -56.95 -36.99 70.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.416 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.471 ' HA ' ' CG1' ' A' ' 12' ' ' ILE . 3.8 mtp180 -72.27 -32.96 67.12 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.509 1.131 . . . . 0.0 110.316 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 4.3 m -75.03 -35.85 61.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 110.014 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -71.55 -44.58 64.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.353 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.471 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 2.6 pp -70.93 -36.08 62.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 109.347 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.431 ' CG ' ' O ' ' A' ' 9' ' ' ARG . 13.6 mtt85 -61.45 -43.26 99.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 110.311 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.805 ' HA ' HG22 ' A' ' 17' ' ' THR . 0.7 OUTLIER -80.04 -32.97 39.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.31 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.417 ' N ' ' HG3' ' A' ' 14' ' ' ARG . . . -71.67 -37.8 70.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.261 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.9 t -77.5 -9.95 59.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 109.996 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.805 HG22 ' HA ' ' A' ' 14' ' ' ARG . 6.0 t -120.99 50.89 1.3 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 110.417 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 2.1 tp -97.11 -42.14 11.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 58.75 169.64 0.06 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.156 . . . . 0.0 110.351 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . 0.475 ' N ' ' CD ' ' A' ' 21' ' ' PRO . 0.0 OUTLIER -79.79 -52.17 1.09 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 111.036 179.947 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' PRO . . . . . 0.475 ' CD ' ' N ' ' A' ' 20' ' ' MET . 18.4 Cg_endo -74.93 146.53 33.05 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.518 1.799 . . . . 0.0 111.001 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 32.9 tt0 -120.86 81.0 1.71 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.145 . . . . 0.0 110.329 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 63.48 114.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 110.313 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -123.56 130.76 53.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.341 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 29.2 t . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 108.299 179.987 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.7 mmt . . . . . 0 N--CA 1.454 -0.238 0 CA-C-O 120.519 0.199 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 26.6 m-20 -69.64 -26.64 64.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.107 . . . . 0.0 109.271 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -79.96 -38.99 31.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.759 ' O ' HG23 ' A' ' 8' ' ' THR . 57.6 t -73.91 -34.41 39.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.334 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 39.4 mm-40 -79.86 -17.28 53.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.147 . . . . 0.0 110.315 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 12.6 t80 -76.08 -39.42 55.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 110.946 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -72.38 -39.21 68.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.759 HG23 ' O ' ' A' ' 4' ' ' VAL . 30.6 p -56.95 -36.99 70.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.416 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.471 ' HA ' ' CG1' ' A' ' 12' ' ' ILE . 3.8 mtp180 -72.27 -32.96 67.12 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.509 1.131 . . . . 0.0 110.316 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 4.3 m -75.03 -35.85 61.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 110.014 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -71.55 -44.58 64.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.353 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.471 ' CG1' ' HA ' ' A' ' 9' ' ' ARG . 2.6 pp -70.93 -36.08 62.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 109.347 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.431 ' CG ' ' O ' ' A' ' 9' ' ' ARG . 13.6 mtt85 -61.45 -43.26 99.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 110.311 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.805 ' HA ' HG22 ' A' ' 17' ' ' THR . 0.7 OUTLIER -80.04 -32.97 39.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 110.31 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.417 ' N ' ' HG3' ' A' ' 14' ' ' ARG . . . -71.67 -37.8 70.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.261 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.9 t -77.5 -9.95 59.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 109.996 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.805 HG22 ' HA ' ' A' ' 14' ' ' ARG . 6.0 t -120.99 50.89 1.3 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 0.0 110.417 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 2.1 tp -97.11 -42.14 11.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 58.75 169.64 0.06 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.156 . . . . 0.0 110.351 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . 0.475 ' N ' ' CD ' ' A' ' 21' ' ' PRO . 0.0 OUTLIER -79.79 -52.17 1.09 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 111.036 179.947 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' PRO . . . . . 0.475 ' CD ' ' N ' ' A' ' 20' ' ' MET . 18.4 Cg_endo -74.93 146.53 33.05 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.518 1.799 . . . . 0.0 111.001 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 32.9 tt0 -120.86 81.0 1.71 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.145 . . . . 0.0 110.329 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 63.48 114.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 110.313 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -123.56 130.76 53.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.341 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 29.2 t . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 108.299 179.987 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.2 tpp . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.563 0.22 . . . . 0.0 111.031 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 35.4 t0 -69.98 -27.77 64.99 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.11 . . . . 0.0 109.3 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 9.4 mttt -79.64 -34.64 40.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 60.8 t -79.53 -32.13 14.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -78.22 -11.02 59.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 110.32 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 51.0 t80 -77.96 -43.92 28.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.966 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -72.19 -36.43 69.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 0.0 109.239 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 11.0 m -55.87 -40.93 73.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.11 . . . . 0.0 110.441 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.465 ' HA ' ' CG1' ' A' ' 12' ' ' ILE . 0.1 OUTLIER -72.3 -33.27 67.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 110.314 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.25 -29.77 68.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.125 . . . . 0.0 110.035 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -78.0 -49.75 13.44 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.574 ' HA ' ' HB3' ' A' ' 15' ' ' ALA . 1.7 pp -69.65 -26.42 30.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.257 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 12.6 mtp85 -55.12 -50.54 68.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.569 1.168 . . . . 0.0 110.298 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -79.9 -30.68 40.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.43 1.081 . . . . 0.0 110.288 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.574 ' HB3' ' HA ' ' A' ' 12' ' ' ILE . . . -69.56 -28.18 65.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.336 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.4 ' N ' ' O ' ' A' ' 12' ' ' ILE . 0.4 OUTLIER -99.96 8.1 44.31 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.139 . . . . 0.0 109.997 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.528 ' C ' HD12 ' A' ' 18' ' ' ILE . 1.3 m -121.3 93.35 3.99 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 110.431 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.528 HD12 ' C ' ' A' ' 17' ' ' THR . 4.3 mp -140.43 -67.81 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.15 . . . . 0.0 109.316 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER 173.11 -60.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 110.294 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . 0.474 ' N ' ' CD ' ' A' ' 21' ' ' PRO . 0.0 OUTLIER -79.86 -52.15 1.08 Allowed Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 110.968 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' PRO . . . . . 0.474 ' CD ' ' N ' ' A' ' 20' ' ' MET . 18.3 Cg_endo -75.03 100.1 1.32 Allowed 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.471 1.774 . . . . 0.0 111.033 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 68.1 mt-30 -143.44 88.66 2.02 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.12 . . . . 0.0 110.308 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 58.3 mt-30 65.43 72.93 0.41 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.308 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . 49.75 72.42 0.32 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.4 t . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 108.27 -179.963 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.542 0.21 . . . . 0.0 111.035 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -70.09 -27.79 64.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.334 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.83 -34.32 39.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 89.5 t -79.73 -32.21 14.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 1.2 mm100 -78.16 -18.37 55.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.467 1.104 . . . . 0.0 110.312 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 7.6 t80 -78.62 -43.23 26.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.564 1.165 . . . . 0.0 111.047 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.5 mt -72.69 -39.67 66.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 13.8 m -52.09 -39.38 59.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.091 . . . . 0.0 110.402 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -73.75 -39.07 64.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.109 . . . . 0.0 110.322 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 69.7 m -79.0 0.91 25.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 109.999 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.413 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -109.63 -35.22 6.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 109.273 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 1.1 pp -80.02 -35.93 16.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.271 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.424 ' O ' HG22 ' A' ' 17' ' ' THR . 14.2 ptp180 -68.45 -39.41 81.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.487 1.117 . . . . 0.0 110.269 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.722 ' HA ' HG22 ' A' ' 17' ' ' THR . 0.0 OUTLIER -79.96 -29.19 39.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.437 1.086 . . . . 0.0 110.259 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.445 ' O ' ' CG1' ' A' ' 18' ' ' ILE . . . -80.98 -31.26 34.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 9.5 t -85.01 -6.98 59.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.012 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.722 HG22 ' HA ' ' A' ' 14' ' ' ARG . 10.9 t -118.27 58.25 0.83 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.399 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.445 ' CG1' ' O ' ' A' ' 15' ' ' ALA . 0.5 OUTLIER -145.12 -48.91 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.315 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 80.4 mm-40 63.94 145.24 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.473 1.108 . . . . 0.0 110.307 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -113.54 152.15 45.12 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 110.981 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 109.21 2.89 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.475 1.776 . . . . 0.0 110.957 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 14.0 pt20 -162.35 67.92 0.24 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.084 . . . . 0.0 110.288 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 5.4 tt0 -152.71 141.23 20.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 110.326 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -45.29 123.29 3.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.35 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.125 . . . . 0.0 108.321 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.539 0.209 . . . . 0.0 111.025 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . 0.42 ' HA ' ' CG ' ' A' ' 5' ' ' GLN . 25.4 t0 -70.17 -31.04 68.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.46 1.1 . . . . 0.0 109.283 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 4.0 tmtm? -80.0 -38.67 31.6 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.318 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 48.7 t -74.44 -34.51 36.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 109.344 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.42 ' CG ' ' HA ' ' A' ' 2' ' ' ASP . 1.0 OUTLIER -79.96 -20.35 45.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 110.308 179.958 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 2.5 t80 -74.13 -36.02 64.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.154 . . . . 0.0 111.044 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.08 -41.35 64.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.34 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 2.3 p -53.85 -40.01 66.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.381 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -73.41 -36.6 66.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.23 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.52 -34.78 74.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.523 1.139 . . . . 0.0 109.975 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -76.72 -35.89 57.54 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.505 1.128 . . . . 0.0 109.278 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 94.5 mt -72.84 -41.34 61.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.286 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.723 ' O ' HG23 ' A' ' 17' ' ' THR . 0.0 OUTLIER -65.35 -37.69 87.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 110.323 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 2.7 tpm_? -80.07 -32.54 39.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 110.262 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.55 -31.73 47.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 9.5 t -80.37 -3.92 51.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.564 1.165 . . . . 0.0 110.043 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.723 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.3 p -103.9 63.54 0.77 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 110.369 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.48 HG22 ' CG ' ' A' ' 19' ' ' GLU . 94.2 mt -133.66 -64.05 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.302 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . 0.48 ' CG ' HG22 ' A' ' 18' ' ' ILE . 0.1 OUTLIER 179.11 -36.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 110.312 -179.969 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -114.01 92.58 26.57 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 110.991 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 166.81 28.37 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.51 1.795 . . . . 0.0 110.96 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 51.91 80.69 0.09 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.452 1.095 . . . . 0.0 110.28 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 30.3 tp60 -56.3 146.74 22.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 110.258 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . 51.1 66.65 1.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.327 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 8.0 t . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 108.282 -179.964 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.1 mtt . . . . . 0 N--CA 1.454 -0.255 0 CA-C-O 120.486 0.184 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 21.8 t0 -69.85 -30.43 67.91 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.136 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.18 -37.53 33.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 57.6 t -73.97 -33.69 37.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.428 ' HA ' HG22 ' A' ' 8' ' ' THR . 9.0 pt20 -80.05 -13.87 58.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.321 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . 0.465 ' C ' ' CD1' ' A' ' 6' ' ' TYR . 3.1 t80 -79.32 -32.94 43.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 110.992 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -76.71 -46.96 23.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.429 1.08 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.428 HG22 ' HA ' ' A' ' 5' ' ' GLN . 7.3 t -61.73 -23.46 66.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 110.416 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -74.82 -32.61 62.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 110.304 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 56.3 p -65.22 -24.21 67.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.132 . . . . 0.0 109.957 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -95.55 -25.04 16.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.421 ' O ' ' N ' ' A' ' 16' ' ' SER . 65.9 mt -79.98 -34.72 15.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 0.0 109.272 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.458 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 8.2 ptm180 -66.54 -44.29 82.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 0.0 110.261 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.668 ' HA ' HG22 ' A' ' 17' ' ' THR . 0.0 OUTLIER -80.02 -18.67 49.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 110.312 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -88.69 -33.81 17.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 109.324 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.421 ' N ' ' O ' ' A' ' 12' ' ' ILE . 5.4 t -83.03 -7.23 59.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.042 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.729 HG23 ' O ' ' A' ' 17' ' ' THR . 12.6 t -115.5 60.81 0.7 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 110.41 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.548 HG23 ' O ' ' A' ' 17' ' ' THR . 0.7 OUTLIER -155.31 -46.12 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.291 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -153.01 84.8 1.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 110.314 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -159.52 161.93 26.23 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 110.99 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 133.97 17.17 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.465 1.771 . . . . 0.0 111.012 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -123.63 74.24 1.25 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.119 . . . . 0.0 110.331 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.504 ' O ' ' HB3' ' A' ' 24' ' ' ALA . 0.5 OUTLIER 179.68 75.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.307 -179.967 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.504 ' HB3' ' O ' ' A' ' 23' ' ' GLN . . . 71.57 -62.07 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 4.6 t . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 108.286 179.994 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.1 mtt . . . . . 0 N--CA 1.454 -0.255 0 CA-C-O 120.486 0.184 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 21.8 t0 -69.85 -30.43 67.91 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.136 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.18 -37.53 33.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 57.6 t -73.97 -33.69 37.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.428 ' HA ' HG22 ' A' ' 8' ' ' THR . 9.0 pt20 -80.05 -13.87 58.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.321 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . 0.465 ' C ' ' CD1' ' A' ' 6' ' ' TYR . 3.1 t80 -79.32 -32.94 43.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 110.992 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -76.71 -46.96 23.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.429 1.08 . . . . 0.0 109.285 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.428 HG22 ' HA ' ' A' ' 5' ' ' GLN . 7.3 t -61.73 -23.46 66.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 110.416 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -74.82 -32.61 62.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 0.0 110.304 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 56.3 p -65.22 -24.21 67.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.132 . . . . 0.0 109.957 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 15' ' ' ALA . . . -95.55 -25.04 16.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.421 ' O ' ' N ' ' A' ' 16' ' ' SER . 65.9 mt -79.98 -34.72 15.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 0.0 109.272 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.458 ' CG ' ' N ' ' A' ' 14' ' ' ARG . 8.2 ptm180 -66.54 -44.29 82.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 0.0 110.261 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.668 ' HA ' HG22 ' A' ' 17' ' ' THR . 0.0 OUTLIER -80.02 -18.67 49.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 110.312 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -88.69 -33.81 17.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 109.324 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.421 ' N ' ' O ' ' A' ' 12' ' ' ILE . 5.4 t -83.03 -7.23 59.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.042 179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.729 HG23 ' O ' ' A' ' 17' ' ' THR . 12.6 t -115.5 60.81 0.7 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 110.41 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.548 HG23 ' O ' ' A' ' 17' ' ' THR . 0.7 OUTLIER -155.31 -46.12 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.291 -179.984 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -153.01 84.8 1.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 110.314 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -159.52 161.93 26.23 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 110.99 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 133.97 17.17 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.465 1.771 . . . . 0.0 111.012 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -123.63 74.24 1.25 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.119 . . . . 0.0 110.331 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.504 ' O ' ' HB3' ' A' ' 24' ' ' ALA . 0.5 OUTLIER 179.68 75.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.307 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.504 ' HB3' ' O ' ' A' ' 23' ' ' GLN . . . 71.57 -62.07 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 4.6 t . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 108.286 179.994 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.487 0.184 . . . . 0.0 111.007 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -70.95 -29.91 66.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.138 . . . . 0.0 109.254 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -80.19 -37.38 33.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 61.3 t -74.14 -33.6 35.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.128 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 8.8 pt20 -80.08 -16.19 55.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 110.32 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . 0.498 ' O ' ' CG ' ' A' ' 9' ' ' ARG . 35.6 t80 -80.04 -30.0 39.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 111.01 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -79.96 -37.04 35.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 109.321 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 54.5 m -79.9 2.22 24.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.448 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.498 ' CG ' ' O ' ' A' ' 6' ' ' TYR . 0.0 OUTLIER -71.82 -25.71 62.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 110.266 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 91.0 p -72.33 -30.73 65.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.17 . . . . 0.0 110.008 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -73.35 -50.28 22.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.452 ' O ' ' CB ' ' A' ' 16' ' ' SER . 1.3 pp -69.93 -31.92 49.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.355 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.74 ' O ' HG23 ' A' ' 17' ' ' THR . 0.3 OUTLIER -67.17 -39.79 86.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 110.352 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.402 ' HB2' ' NH1' ' A' ' 14' ' ' ARG . 6.4 mtm105 -79.87 -32.67 40.43 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.11 . . . . 0.0 110.324 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.38 -32.94 49.16 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.156 . . . . 0.0 109.309 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.452 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 29.1 t -78.59 -6.23 55.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.016 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.74 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.3 p -101.57 66.82 1.1 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 110.426 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 96.9 mt -131.78 -62.95 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 109.292 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -168.02 169.04 11.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.299 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.4 mmt -133.47 154.24 80.77 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.9 72.45 4.58 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.487 1.782 . . . . 0.0 111.029 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.4 tp60 50.04 84.37 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.312 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 3.7 pt20 -74.05 67.69 1.32 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.518 1.136 . . . . 0.0 110.277 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -89.56 -61.15 1.76 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 109.286 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 8.8 m . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 108.294 -179.994 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.487 0.184 . . . . 0.0 111.007 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -70.95 -29.91 66.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.138 . . . . 0.0 109.254 -179.945 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -80.19 -37.38 33.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 61.3 t -74.14 -33.6 35.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.128 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 8.8 pt20 -80.08 -16.19 55.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 110.32 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . 0.498 ' O ' ' CG ' ' A' ' 9' ' ' ARG . 35.6 t80 -80.04 -30.0 39.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 111.01 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -79.96 -37.04 35.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 109.321 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 54.5 m -79.9 2.22 24.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.448 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.498 ' CG ' ' O ' ' A' ' 6' ' ' TYR . 0.0 OUTLIER -71.82 -25.71 62.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 110.266 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 91.0 p -72.33 -30.73 65.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.17 . . . . 0.0 110.008 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -73.35 -50.28 22.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.452 ' O ' ' CB ' ' A' ' 16' ' ' SER . 1.3 pp -69.93 -31.92 49.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.355 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.74 ' O ' HG23 ' A' ' 17' ' ' THR . 0.3 OUTLIER -67.17 -39.79 86.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 110.352 179.978 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.402 ' HB2' ' NH1' ' A' ' 14' ' ' ARG . 6.4 mtm105 -79.87 -32.67 40.43 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.477 1.11 . . . . 0.0 110.324 179.941 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.38 -32.94 49.16 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.156 . . . . 0.0 109.309 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.452 ' CB ' ' O ' ' A' ' 12' ' ' ILE . 29.1 t -78.59 -6.23 55.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.016 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.74 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.3 p -101.57 66.82 1.1 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 110.426 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 96.9 mt -131.78 -62.95 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 109.292 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -168.02 169.04 11.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.299 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.4 mmt -133.47 154.24 80.77 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 111.0 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.9 72.45 4.58 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.487 1.782 . . . . 0.0 111.029 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.4 tp60 50.04 84.37 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.312 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 3.7 pt20 -74.05 67.69 1.32 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.518 1.136 . . . . 0.0 110.277 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -89.56 -61.15 1.76 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 109.286 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 8.8 m . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 108.294 -179.994 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 19.6 ptm . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.499 0.19 . . . . 0.0 110.977 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 68.2 m-20 -69.95 -30.22 67.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 109.335 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.92 -34.16 39.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.559 1.162 . . . . 0.0 109.281 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 94.9 t -79.52 -31.98 14.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.494 ' HA ' HG22 ' A' ' 8' ' ' THR . 48.3 tt0 -79.72 -22.22 43.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.103 . . . . 0.0 110.308 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . 0.492 ' O ' ' CD ' ' A' ' 9' ' ' ARG . 29.0 t80 -79.95 -26.61 39.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 111.021 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.03 -36.76 35.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.494 HG22 ' HA ' ' A' ' 5' ' ' GLN . 14.2 t -80.11 4.05 18.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 110.42 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.492 ' CD ' ' O ' ' A' ' 6' ' ' TYR . 0.1 OUTLIER -71.19 -27.6 63.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 110.348 179.979 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 76.6 p -69.49 -29.3 66.91 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.46 1.1 . . . . 0.0 110.01 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -77.8 -43.25 31.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 47.6 mt -72.93 -33.68 44.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.096 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.762 ' O ' HG23 ' A' ' 17' ' ' THR . 27.5 ttp180 -64.24 -43.03 96.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 110.299 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -78.48 -30.35 47.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.536 1.147 . . . . 0.0 110.306 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -81.25 -16.72 51.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 13.1 t -103.8 16.81 25.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.094 . . . . 0.0 110.004 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.762 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.3 p -122.6 46.59 2.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 110.379 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.67 HG23 ' O ' ' A' ' 17' ' ' THR . 1.0 OUTLIER -159.12 47.45 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 0.0 109.277 179.996 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . 0.402 ' OE2' ' CB ' ' A' ' 22' ' ' GLN . 1.3 tt0 -75.59 67.72 2.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 110.29 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . 0.481 ' N ' ' CD ' ' A' ' 21' ' ' PRO . 0.0 OUTLIER -79.84 -52.13 1.09 Allowed Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 111.021 179.963 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' PRO . . . . . 0.481 ' CD ' ' N ' ' A' ' 20' ' ' MET . 18.3 Cg_endo -74.98 101.31 1.45 Allowed 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.493 1.786 . . . . 0.0 110.98 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.402 ' CB ' ' OE2' ' A' ' 19' ' ' GLU . 0.4 OUTLIER -172.78 101.52 0.14 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.525 1.141 . . . . 0.0 110.337 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 1.6 mp0 -71.66 153.53 42.01 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.525 1.14 . . . . 0.0 110.325 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -122.99 -61.11 1.46 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 109.271 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 108.368 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.47 0.176 . . . . 0.0 110.996 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 6.0 t0 -69.88 -30.01 67.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 109.309 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -79.9 -39.06 31.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 73.4 t -73.89 -34.37 39.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 109.326 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 3.6 pp0? -79.89 -14.78 58.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.321 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . 0.436 ' CD1' ' C ' ' A' ' 6' ' ' TYR . 2.4 t80 -79.25 -38.16 36.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 110.967 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -72.34 -38.1 68.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.142 . . . . 0.0 109.348 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 5.5 p -59.04 -23.18 61.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.451 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.437 ' HA ' ' CG2' ' A' ' 12' ' ' ILE . 0.2 OUTLIER -75.1 -42.22 57.01 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.502 1.127 . . . . 0.0 110.338 179.968 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 60.4 p -54.76 -21.41 10.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.989 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.783 ' HB1' ' NH2' ' A' ' 14' ' ' ARG . . . -102.26 -21.19 14.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.562 1.164 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.437 ' CG2' ' HA ' ' A' ' 9' ' ' ARG . 0.4 OUTLIER -79.46 -34.16 15.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 109.277 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.534 ' O ' HG22 ' A' ' 17' ' ' THR . 0.2 OUTLIER -68.86 -42.46 77.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 110.298 -179.973 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . 0.783 ' NH2' ' HB1' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -80.0 -22.73 42.13 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.502 1.126 . . . . 0.0 110.306 179.982 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.496 ' CB ' ' O ' ' A' ' 11' ' ' ALA . . . -86.64 -36.1 18.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.103 . . . . 0.0 109.259 -179.934 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.448 ' O ' ' CA ' ' A' ' 21' ' ' PRO . 22.7 t -74.45 -13.2 60.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 1.163 . . . . 0.0 110.035 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.534 HG22 ' O ' ' A' ' 13' ' ' ARG . 9.8 t -108.07 47.56 0.89 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 110.436 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -111.53 -16.68 8.98 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 5.9 pt-20 -151.03 -56.89 0.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 110.279 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . 0.459 ' O ' ' CG ' ' A' ' 20' ' ' MET . 0.0 OUTLIER -153.65 93.03 3.08 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.458 1.099 . . . . 0.0 111.025 179.999 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' PRO . . . . . 0.448 ' CA ' ' O ' ' A' ' 16' ' ' SER . 18.3 Cg_endo -74.97 115.7 4.37 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.439 1.757 . . . . 0.0 110.975 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -172.0 83.89 0.07 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 110.323 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER 58.23 161.81 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 110.273 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.33 144.27 51.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 109.27 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 65.5 m . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 108.315 -179.997 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 21.2 ptp . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.467 0.175 . . . . 0.0 110.989 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . 0.407 ' HA ' ' CG ' ' A' ' 5' ' ' GLN . 1.0 OUTLIER -69.79 -29.97 67.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.519 1.137 . . . . 0.0 109.299 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.98 -36.26 36.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.304 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 83.3 t -77.58 -33.57 19.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 109.345 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.407 ' CG ' ' HA ' ' A' ' 2' ' ' ASP . 3.9 pp0? -79.27 -13.69 59.51 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.108 . . . . 0.0 110.253 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . 0.5 ' O ' ' CG ' ' A' ' 9' ' ' ARG . 2.4 t80 -79.64 -36.77 37.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 110.966 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.5 mt -77.24 -36.8 54.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.304 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 2.2 p -80.05 3.82 19.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.35 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.5 ' CG ' ' O ' ' A' ' 6' ' ' TYR . 0.0 OUTLIER -71.64 -29.81 65.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 110.249 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 24.6 p -67.33 -42.88 82.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.026 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -69.33 -42.68 75.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 109.261 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.435 ' O ' ' N ' ' A' ' 16' ' ' SER . 38.1 mm -70.14 -33.14 53.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.117 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.843 ' O ' HG23 ' A' ' 17' ' ' THR . 4.3 ttm180 -55.3 -45.63 76.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.3 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' ARG . . . . . . . . . . . . . 50.9 ttp85 -77.39 -35.28 54.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.865 ' O ' HD11 ' A' ' 18' ' ' ILE . . . -77.46 -5.79 51.18 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.435 ' N ' ' O ' ' A' ' 12' ' ' ILE . 8.3 t -116.58 19.29 14.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.978 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.843 HG23 ' O ' ' A' ' 13' ' ' ARG . 2.3 p -121.73 30.9 6.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 110.369 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.865 HD11 ' O ' ' A' ' 15' ' ' ALA . 0.2 OUTLIER -130.16 -44.86 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 109.29 179.988 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . 0.424 ' N ' HG12 ' A' ' 18' ' ' ILE . 6.0 pt-20 -179.68 70.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.108 . . . . 0.0 110.308 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 7.9 mtp -126.93 152.07 74.89 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 111.034 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 65.68 6.08 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.486 1.782 . . . . 0.0 111.01 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 38.94 90.81 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.278 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -38.91 144.06 0.13 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.13 . . . . 0.0 110.296 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -111.19 -61.19 1.73 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.441 1.088 . . . . 0.0 109.298 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 4.8 t . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 108.287 179.987 . . . . . . . . 0 0 . 1 stop_ save_