data_1l1k_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 1l1k _Structure_validation_residue.Date_analyzed 2016-10-06 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 N-CA-C 110.971 -0.852 . . . . 0.0 110.971 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.2 tp10 -106.26 142.49 35.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.443 0.731 . . . . 0.0 110.315 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -172.33 125.21 0.51 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.22 55.47 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.258 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -88.1 37.58 0.81 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.297 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 26.2 p -91.8 82.11 5.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.973 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 1.7 tt -112.94 155.31 14.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.32 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 32.6 t 60.55 98.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 110.003 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . 0.421 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.1 OUTLIER -93.31 21.47 6.02 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.307 179.961 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.421 ' C ' ' O ' ' A' ' 15' ' ' ASP . 0.2 OUTLIER -38.86 -58.11 1.13 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 109.326 179.953 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -107.27 30.79 5.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.541 1.151 . . . . 0.0 109.573 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 110.277 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 N-CA-C 110.955 -0.858 . . . . 0.0 110.955 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -120.77 165.67 14.81 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 0.76 . . . . 0.0 110.29 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.2 tt0 -172.28 125.21 0.52 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.21 55.44 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -88.09 37.54 0.81 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.54 1.15 . . . . 0.0 110.289 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 54.5 p -95.22 110.83 22.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.984 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -136.87 -50.56 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 4.3 m -77.26 173.35 11.99 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.553 1.158 . . . . 0.0 109.988 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . 0.422 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER 60.39 20.96 10.56 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.507 1.13 . . . . 0.0 109.298 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.422 ' C ' ' O ' ' A' ' 15' ' ' ASP . 1.2 mt -38.8 -58.23 1.11 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 109.348 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -107.08 30.81 5.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.647 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.462 1.101 . . . . 0.0 110.31 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.968 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 6.3 tt0 -103.72 158.09 16.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.452 0.737 . . . . 0.0 110.3 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.8 tt0 -172.28 125.24 0.52 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 110.285 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -108.56 54.15 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.153 . . . . 0.0 109.305 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.26 37.65 0.82 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.137 . . . . 0.0 110.281 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 96.2 p -80.14 108.01 13.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 109.985 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 2.9 mp -42.03 -64.26 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.282 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -40.0 121.25 1.28 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.023 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . 0.417 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -93.65 21.58 6.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 -179.961 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.417 ' C ' ' O ' ' A' ' 15' ' ' ASP . 2.2 mt -38.83 -58.18 1.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 0.0 109.274 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -107.25 30.8 5.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.579 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 110.243 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 N-CA-C 110.996 -0.841 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -112.42 161.78 16.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.55 0.794 . . . . 0.0 110.263 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.9 tt0 -172.25 125.14 0.52 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 110.281 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -108.55 54.11 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.2 ttt180 -88.25 37.64 0.82 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.295 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 11.0 t -168.01 158.31 10.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.051 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 14.6 mt -54.53 115.49 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.283 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 11.1 t -126.65 170.45 12.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 110.018 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . 0.408 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.1 OUTLIER -111.36 21.72 15.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.484 1.115 . . . . 0.0 109.337 179.966 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.408 ' C ' ' O ' ' A' ' 15' ' ' ASP . 1.2 tt -38.91 -58.17 1.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.283 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -107.23 30.82 5.87 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 109.628 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 110.271 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 111.024 -0.831 . . . . 0.0 111.024 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -87.62 146.44 25.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 0.753 . . . . 0.0 110.346 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.2 tt0 -172.28 125.23 0.52 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 110.297 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.22 55.45 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.253 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.461 ' CD ' ' O ' ' A' ' 11' ' ' ARG . 0.5 OUTLIER -88.12 37.57 0.82 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.272 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.4 t -136.16 141.01 44.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 110.021 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 1.3 pp -94.09 80.36 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.11 . . . . 0.0 109.272 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 36.1 t -144.54 112.73 6.44 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 109.94 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . 0.418 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -142.39 21.71 2.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.316 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.418 ' C ' ' O ' ' A' ' 15' ' ' ASP . 2.9 tp -38.84 -58.18 1.12 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 1.6 m-70 -107.22 30.85 5.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.645 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.281 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.029 0 N-CA-C 111.009 -0.837 . . . . 0.0 111.009 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -109.38 148.5 31.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 0.772 . . . . 0.0 110.275 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -172.29 125.17 0.51 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 110.291 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.13 55.5 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 109.347 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.12 37.6 0.82 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.501 1.126 . . . . 0.0 110.282 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 10.2 t -176.3 146.18 0.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 110.022 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 3.2 mp -101.02 78.67 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.293 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 17.0 p -163.96 151.53 12.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 110.01 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . 0.415 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.1 OUTLIER 63.5 21.8 12.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 109.286 -179.944 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.415 ' C ' ' O ' ' A' ' 15' ' ' ASP . 1.2 tp -38.94 -58.14 1.15 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 109.246 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -107.28 30.84 5.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.12 . . . . 0.0 109.596 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.968 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -83.2 143.11 30.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 0.745 . . . . 0.0 110.281 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.3 tt0 -172.34 125.19 0.51 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 110.328 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.17 55.43 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 0.0 109.281 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.11 37.58 0.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 110.277 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 44.6 p -137.55 111.31 8.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 109.998 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 2.7 tp -132.84 107.42 11.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 109.301 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 2.1 m -159.69 -65.52 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.987 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . 0.413 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER 60.53 21.73 11.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 -179.974 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.413 ' C ' ' O ' ' A' ' 15' ' ' ASP . 11.3 mt -38.91 -58.08 1.15 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.312 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -107.34 30.85 5.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.545 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 110.291 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -135.35 162.27 33.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 0.758 . . . . 0.0 110.314 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -172.25 125.18 0.52 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.534 1.146 . . . . 0.0 110.317 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.16 55.41 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.299 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 18.4 ttm-85 -88.05 37.53 0.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.321 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 6.2 t -178.58 83.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 110.022 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 2.8 tp -168.07 137.99 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.102 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -106.07 86.5 2.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.127 . . . . 0.0 109.97 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . 0.425 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -142.91 21.78 1.95 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.278 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.425 ' C ' ' O ' ' A' ' 15' ' ' ASP . 0.2 OUTLIER -38.83 -58.19 1.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.424 1.078 . . . . 0.0 109.329 179.928 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -107.27 30.83 5.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.127 . . . . 0.0 109.588 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 110.291 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 18.4 tt0 -88.87 74.39 8.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 0.756 . . . . 0.0 110.288 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -172.32 125.18 0.51 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.321 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -108.53 54.12 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.319 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.0 tpt180 -88.23 37.64 0.82 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.286 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 5.0 t -166.31 138.89 3.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 110.029 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 34.3 pt 40.79 58.92 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.451 1.094 . . . . 0.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 32.8 t -96.02 158.9 15.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 110.025 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . 0.415 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER 60.3 21.75 11.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.415 ' C ' ' O ' ' A' ' 15' ' ' ASP . 6.7 tp -38.85 -58.2 1.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.301 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -107.26 30.81 5.89 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.496 1.123 . . . . 0.0 109.606 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.276 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 N-CA-C 110.981 -0.848 . . . . 0.0 110.981 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -87.47 118.83 27.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 0.736 . . . . 0.0 110.337 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.447 ' OE1' ' N ' ' A' ' 11' ' ' ARG . 2.7 tp-100 -172.66 126.52 0.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.311 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.444 ' N ' ' OE1' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -107.78 59.64 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 109.307 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.447 ' N ' ' OE1' ' A' ' 9' ' ' GLN . 0.1 OUTLIER -89.51 37.09 0.85 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 110.292 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -90.4 169.77 10.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 110.002 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 5.8 mt -50.31 -68.63 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.549 1.156 . . . . 0.0 109.299 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -158.51 154.02 26.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.988 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . 0.42 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -127.17 21.72 6.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.42 ' C ' ' O ' ' A' ' 15' ' ' ASP . 1.5 mm? -38.85 -58.14 1.13 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.558 1.161 . . . . 0.0 109.345 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -107.28 30.77 5.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.593 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.561 1.163 . . . . 0.0 110.319 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 14.7 pttt -140.35 148.02 40.69 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.248 -179.943 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -115.36 143.36 45.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.361 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.459 ' C ' ' CG1' ' A' ' 5' ' ' ILE . 38.8 t -83.62 156.92 3.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.459 ' CG1' ' C ' ' A' ' 4' ' ' VAL . 1.8 mt -152.23 128.84 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 109.333 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -124.88 129.98 51.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.267 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 140.09 92.1 0.21 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.529 1.143 . . . . 0.0 110.971 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.2 tp10 -106.26 142.49 35.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.443 0.731 . . . . 0.0 110.315 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -172.33 125.21 0.51 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.22 55.47 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.258 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -88.1 37.58 0.81 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.297 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 26.2 p -91.8 82.11 5.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.973 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 1.7 tt -112.94 155.31 14.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.32 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 32.6 t 60.55 98.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 110.003 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.492 ' OD1' ' CA ' ' A' ' 19' ' ' THR . 0.1 OUTLIER -93.31 21.47 6.02 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.307 179.961 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.421 ' C ' ' O ' ' A' ' 15' ' ' ASP . 0.2 OUTLIER -38.86 -58.11 1.13 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 109.326 179.953 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -107.27 30.79 5.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.541 1.151 . . . . 0.0 109.573 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -137.95 179.54 6.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 110.277 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.492 ' CA ' ' OD1' ' A' ' 15' ' ' ASP . 7.8 t -150.06 139.52 21.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.159 . . . . 0.0 110.447 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.2 pp . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 109.307 179.99 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 3.6 mttp . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.341 -0.615 . . . . 0.0 109.341 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt -177.09 93.38 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.123 . . . . 0.0 109.318 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -109.49 128.59 55.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.291 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.465 ' C ' ' CG1' ' A' ' 5' ' ' ILE . 9.9 p -90.56 175.15 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.42 1.075 . . . . 0.0 109.315 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.465 ' CG1' ' C ' ' A' ' 4' ' ' VAL . 1.8 mt -152.23 128.86 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.3 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -124.82 129.94 51.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 109.315 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 108.23 -58.71 0.39 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.475 1.11 . . . . 0.0 110.955 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -120.77 165.67 14.81 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 0.76 . . . . 0.0 110.29 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.2 tt0 -172.28 125.21 0.52 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.21 55.44 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -88.09 37.54 0.81 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.54 1.15 . . . . 0.0 110.289 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 54.5 p -95.22 110.83 22.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.984 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -136.87 -50.56 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 4.3 m -77.26 173.35 11.99 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.553 1.158 . . . . 0.0 109.988 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.422 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER 60.39 20.96 10.56 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.507 1.13 . . . . 0.0 109.298 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.422 ' C ' ' O ' ' A' ' 15' ' ' ASP . 1.2 mt -38.8 -58.23 1.11 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 109.348 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -107.08 30.81 5.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.647 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -132.28 125.88 32.05 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.462 1.101 . . . . 0.0 110.31 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.427 ' O ' ' CB ' ' A' ' 20' ' ' LEU . 82.5 p -40.03 123.17 1.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 110.423 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.427 ' CB ' ' O ' ' A' ' 19' ' ' THR . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 109.265 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 3.3 tttt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.55 163.01 16.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.298 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -80.34 174.29 11.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.466 ' C ' ' CG1' ' A' ' 5' ' ' ILE . 21.4 t -80.02 152.47 4.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 109.288 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.466 ' CG1' ' C ' ' A' ' 4' ' ' VAL . 1.8 mt -152.26 128.86 1.96 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -124.84 129.96 51.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.315 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 158.62 -58.15 0.34 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.492 1.12 . . . . 0.0 110.98 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 6.3 tt0 -103.72 158.09 16.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.452 0.737 . . . . 0.0 110.3 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.8 tt0 -172.28 125.24 0.52 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 110.285 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -108.56 54.15 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.153 . . . . 0.0 109.305 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.26 37.65 0.82 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.137 . . . . 0.0 110.281 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 96.2 p -80.14 108.01 13.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 109.985 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 2.9 mp -42.03 -64.26 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.282 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -40.0 121.25 1.28 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.023 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.417 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -93.65 21.58 6.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 -179.961 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.417 ' C ' ' O ' ' A' ' 15' ' ' ASP . 2.2 mt -38.83 -58.18 1.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 0.0 109.274 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -107.25 30.8 5.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.579 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -133.13 109.87 9.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 110.243 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 9.7 t -40.02 139.59 0.67 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 110.419 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.3 ttpt -109.6 130.4 55.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.275 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -164.1 172.59 13.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.28 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.467 ' C ' ' CG1' ' A' ' 5' ' ' ILE . 9.9 p -110.36 175.03 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 109.336 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.467 ' CG1' ' C ' ' A' ' 4' ' ' VAL . 1.8 mt -152.18 128.91 2.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -124.93 130.03 51.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 65.37 74.7 0.47 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.494 1.121 . . . . 0.0 110.996 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -112.42 161.78 16.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.55 0.794 . . . . 0.0 110.263 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.9 tt0 -172.25 125.14 0.52 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 110.281 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -108.55 54.11 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 109.277 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.2 ttt180 -88.25 37.64 0.82 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.295 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 11.0 t -168.01 158.31 10.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.051 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 14.6 mt -54.53 115.49 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.283 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 11.1 t -126.65 170.45 12.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 110.018 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.408 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.1 OUTLIER -111.36 21.72 15.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.484 1.115 . . . . 0.0 109.337 179.966 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.408 ' C ' ' O ' ' A' ' 15' ' ' ASP . 1.2 tt -38.91 -58.17 1.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.283 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -107.23 30.82 5.87 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 109.628 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -137.89 154.14 49.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 110.271 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -120.59 128.51 53.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.549 1.155 . . . . 0.0 110.414 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.489 ' C ' ' CD1' ' A' ' 20' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.21 70.62 1.44 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 0.0 109.266 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -175.56 172.41 2.61 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.41 ' O ' HG13 ' A' ' 5' ' ' ILE . 5.4 t -98.05 158.53 3.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 0.0 109.292 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.565 ' CD1' ' N ' ' A' ' 5' ' ' ILE . 0.0 OUTLIER -146.16 126.69 6.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.31 -180.0 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -124.09 128.55 49.46 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 1.152 . . . . 0.0 109.338 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -169.82 84.94 0.09 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.547 1.154 . . . . 0.0 111.024 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -87.62 146.44 25.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 0.753 . . . . 0.0 110.346 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.2 tt0 -172.28 125.23 0.52 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 110.297 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.22 55.45 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.253 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.461 ' CD ' ' O ' ' A' ' 11' ' ' ARG . 0.5 OUTLIER -88.12 37.57 0.82 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.272 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.4 t -136.16 141.01 44.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 110.021 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 1.3 pp -94.09 80.36 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.11 . . . . 0.0 109.272 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 36.1 t -144.54 112.73 6.44 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 109.94 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.418 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -142.39 21.71 2.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.316 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.418 ' C ' ' O ' ' A' ' 15' ' ' ASP . 2.9 tp -38.84 -58.18 1.12 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 1.6 m-70 -107.22 30.85 5.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.645 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -138.04 162.69 33.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.281 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 28.2 p -125.88 140.62 52.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 110.385 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 1.2 tp . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.427 1.079 . . . . 0.0 109.308 -179.976 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.9 mttt -103.35 143.12 33.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 0.0 109.287 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -138.37 158.66 43.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 109.282 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.432 ' CG2' ' N ' ' A' ' 5' ' ' ILE . 2.8 p -110.91 165.03 6.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.349 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.559 ' CD1' ' N ' ' A' ' 5' ' ' ILE . 0.0 OUTLIER -146.21 126.68 6.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.463 1.102 . . . . 0.0 109.313 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -124.35 128.59 49.32 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 109.304 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -86.9 -99.77 0.82 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.518 1.136 . . . . 0.0 111.009 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -109.38 148.5 31.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 0.772 . . . . 0.0 110.275 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -172.29 125.17 0.51 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 110.291 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.13 55.5 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 109.347 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.12 37.6 0.82 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.501 1.126 . . . . 0.0 110.282 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 10.2 t -176.3 146.18 0.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 110.022 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 3.2 mp -101.02 78.67 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.293 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 17.0 p -163.96 151.53 12.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 110.01 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.415 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.1 OUTLIER 63.5 21.8 12.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 109.286 -179.944 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.415 ' C ' ' O ' ' A' ' 15' ' ' ASP . 1.2 tp -38.94 -58.14 1.15 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 109.246 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -107.28 30.84 5.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.12 . . . . 0.0 109.596 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -138.09 151.29 47.67 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 12.6 m -154.37 -61.25 0.13 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 110.421 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.445 ' CD2' ' C ' ' A' ' 20' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 109.263 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.8 mttt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -141.13 80.5 1.74 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.53 174.01 7.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.319 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.418 ' O ' HG13 ' A' ' 5' ' ' ILE . 2.3 t -107.01 152.81 8.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 179.931 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.575 ' CD1' ' N ' ' A' ' 5' ' ' ILE . 0.0 OUTLIER -146.22 126.78 6.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 179.962 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -124.36 128.61 49.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 1.102 . . . . 0.0 109.298 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 146.48 101.1 0.28 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.512 1.133 . . . . 0.0 111.0 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -83.2 143.11 30.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 0.745 . . . . 0.0 110.281 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.3 tt0 -172.34 125.19 0.51 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 110.328 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.17 55.43 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 0.0 109.281 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.11 37.58 0.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 110.277 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 44.6 p -137.55 111.31 8.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 109.998 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 2.7 tp -132.84 107.42 11.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 109.301 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 2.1 m -159.69 -65.52 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.987 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.413 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER 60.53 21.73 11.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 -179.974 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.413 ' C ' ' O ' ' A' ' 15' ' ' ASP . 11.3 mt -38.91 -58.08 1.15 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.312 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -107.34 30.85 5.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.545 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -135.78 122.62 21.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 110.291 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 52.7 m 43.91 72.52 0.19 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.141 . . . . 0.0 110.406 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 6.0 pttm . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -159.72 72.65 0.53 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 109.306 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -147.08 173.39 12.52 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.414 ' O ' HG13 ' A' ' 5' ' ' ILE . 9.9 p -86.68 175.16 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.444 1.09 . . . . 0.0 109.296 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.56 ' CD1' ' N ' ' A' ' 5' ' ' ILE . 0.0 OUTLIER -146.2 126.72 6.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.106 . . . . 0.0 109.298 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -124.19 128.58 49.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 90.87 61.5 1.28 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.455 1.097 . . . . 0.0 110.998 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -135.35 162.27 33.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 0.758 . . . . 0.0 110.314 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -172.25 125.18 0.52 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.534 1.146 . . . . 0.0 110.317 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.16 55.41 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.299 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 18.4 ttm-85 -88.05 37.53 0.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.321 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 6.2 t -178.58 83.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 110.022 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 2.8 tp -168.07 137.99 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.102 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -106.07 86.5 2.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.127 . . . . 0.0 109.97 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.425 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -142.91 21.78 1.95 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.278 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.425 ' C ' ' O ' ' A' ' 15' ' ' ASP . 0.2 OUTLIER -38.83 -58.19 1.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.424 1.078 . . . . 0.0 109.329 179.928 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -107.27 30.83 5.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.127 . . . . 0.0 109.588 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -138.25 142.96 39.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 110.291 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 1.1 m -149.74 124.87 10.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.551 1.157 . . . . 0.0 110.332 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.277 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.75 157.83 17.43 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.328 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -168.79 83.03 0.15 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 0.0 109.288 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.415 ' O ' HG13 ' A' ' 5' ' ' ILE . 6.6 t -115.83 149.29 18.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.569 ' CD1' ' N ' ' A' ' 5' ' ' ILE . 0.0 OUTLIER -146.23 126.75 6.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 109.266 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -124.1 128.56 49.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.145 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 105.23 88.56 2.06 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.473 1.108 . . . . 0.0 110.966 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 18.4 tt0 -88.87 74.39 8.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 0.756 . . . . 0.0 110.288 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -172.32 125.18 0.51 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.321 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -108.53 54.12 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.319 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.0 tpt180 -88.23 37.64 0.82 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.286 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 5.0 t -166.31 138.89 3.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 110.029 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 34.3 pt 40.79 58.92 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.451 1.094 . . . . 0.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 32.8 t -96.02 158.9 15.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 110.025 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.415 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER 60.3 21.75 11.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.415 ' C ' ' O ' ' A' ' 15' ' ' ASP . 6.7 tp -38.85 -58.2 1.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.301 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -107.26 30.81 5.89 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.496 1.123 . . . . 0.0 109.606 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -137.89 167.09 22.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.276 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 5.5 t -150.96 131.87 14.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 110.381 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 1.3 tp . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 0.0 109.321 -179.993 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 6.6 tmtt? . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.311 -0.625 . . . . 0.0 109.311 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.1 123.87 37.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.53 1.144 . . . . 0.0 109.279 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -125.65 158.09 35.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.111 . . . . 0.0 109.327 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.425 ' CG2' ' N ' ' A' ' 5' ' ' ILE . 3.4 p -84.81 165.61 2.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.564 ' CD1' ' N ' ' A' ' 5' ' ' ILE . 0.0 OUTLIER -146.23 126.76 6.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -124.21 128.62 49.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -175.55 93.18 0.09 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.507 1.13 . . . . 0.0 110.981 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -87.47 118.83 27.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 0.736 . . . . 0.0 110.337 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.447 ' OE1' ' N ' ' A' ' 11' ' ' ARG . 2.7 tp-100 -172.66 126.52 0.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.311 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.444 ' N ' ' OE1' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -107.78 59.64 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 109.307 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.447 ' N ' ' OE1' ' A' ' 9' ' ' GLN . 0.1 OUTLIER -89.51 37.09 0.85 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 110.292 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -90.4 169.77 10.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 110.002 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 5.8 mt -50.31 -68.63 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.549 1.156 . . . . 0.0 109.299 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -158.51 154.02 26.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.988 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . 0.42 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -127.17 21.72 6.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.42 ' C ' ' O ' ' A' ' 15' ' ' ASP . 1.5 mm? -38.85 -58.14 1.13 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.558 1.161 . . . . 0.0 109.345 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -107.28 30.77 5.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.593 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -137.28 148.01 46.09 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.561 1.163 . . . . 0.0 110.319 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 20.5 p -129.3 153.6 47.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 110.406 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 11.1 tp . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.122 . . . . 0.0 109.327 -179.989 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 N-CA-C 110.971 -0.852 . . . . 0.0 110.971 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.2 tp10 -106.26 142.49 35.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.443 0.731 . . . . 0.0 110.315 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -172.33 125.21 0.51 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.22 55.47 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.258 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -88.1 37.58 0.81 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.297 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 26.2 p -91.8 82.11 5.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.973 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 1.7 tt -112.94 155.31 14.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.32 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 32.6 t 60.55 98.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 110.003 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.421 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.1 OUTLIER -93.31 21.47 6.02 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.307 179.961 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.421 ' C ' ' O ' ' A' ' 15' ' ' ASP . 0.2 OUTLIER -38.86 -58.11 1.13 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 109.326 179.953 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -107.27 30.79 5.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.541 1.151 . . . . 0.0 109.573 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 110.277 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 N-CA-C 110.955 -0.858 . . . . 0.0 110.955 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -120.77 165.67 14.81 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 0.76 . . . . 0.0 110.29 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.2 tt0 -172.28 125.21 0.52 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.21 55.44 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -88.09 37.54 0.81 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.54 1.15 . . . . 0.0 110.289 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 54.5 p -95.22 110.83 22.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.984 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -136.87 -50.56 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 4.3 m -77.26 173.35 11.99 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.553 1.158 . . . . 0.0 109.988 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.422 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER 60.39 20.96 10.56 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.507 1.13 . . . . 0.0 109.298 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.422 ' C ' ' O ' ' A' ' 15' ' ' ASP . 1.2 mt -38.8 -58.23 1.11 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 109.348 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -107.08 30.81 5.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.647 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.462 1.101 . . . . 0.0 110.31 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.968 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 6.3 tt0 -103.72 158.09 16.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.452 0.737 . . . . 0.0 110.3 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.8 tt0 -172.28 125.24 0.52 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 110.285 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.486 ' H ' HD12 ' A' ' 10' ' ' ILE . 0.8 OUTLIER -108.56 54.15 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.153 . . . . 0.0 109.305 -179.962 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.26 37.65 0.82 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.137 . . . . 0.0 110.281 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 96.2 p -80.14 108.01 13.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 109.985 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 2.9 mp -42.03 -64.26 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.282 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -40.0 121.25 1.28 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.023 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.417 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -93.65 21.58 6.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 -179.961 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.417 ' C ' ' O ' ' A' ' 15' ' ' ASP . 2.2 mt -38.83 -58.18 1.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 0.0 109.274 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -107.25 30.8 5.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.579 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 110.243 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 N-CA-C 110.996 -0.841 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -112.42 161.78 16.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.55 0.794 . . . . 0.0 110.263 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.9 tt0 -172.25 125.14 0.52 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 110.281 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.478 ' H ' HD12 ' A' ' 10' ' ' ILE . 0.8 OUTLIER -108.55 54.11 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 109.277 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.2 ttt180 -88.25 37.64 0.82 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.295 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 11.0 t -168.01 158.31 10.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.051 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 14.6 mt -54.53 115.49 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.283 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 11.1 t -126.65 170.45 12.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 110.018 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.408 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.1 OUTLIER -111.36 21.72 15.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.484 1.115 . . . . 0.0 109.337 179.966 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.408 ' C ' ' O ' ' A' ' 15' ' ' ASP . 1.2 tt -38.91 -58.17 1.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.283 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -107.23 30.82 5.87 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 109.628 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 110.271 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 111.024 -0.831 . . . . 0.0 111.024 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -87.62 146.44 25.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 0.753 . . . . 0.0 110.346 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.2 tt0 -172.28 125.23 0.52 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 110.297 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.22 55.45 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.253 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.461 ' O ' ' CD ' ' A' ' 11' ' ' ARG . 0.5 OUTLIER -88.12 37.57 0.82 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.272 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.4 t -136.16 141.01 44.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 110.021 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.46 HD12 ' O ' ' A' ' 13' ' ' ILE . 1.3 pp -94.09 80.36 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.11 . . . . 0.0 109.272 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 36.1 t -144.54 112.73 6.44 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 109.94 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.418 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -142.39 21.71 2.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.316 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.418 ' C ' ' O ' ' A' ' 15' ' ' ASP . 2.9 tp -38.84 -58.18 1.12 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 1.6 m-70 -107.22 30.85 5.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.645 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.281 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.029 0 N-CA-C 111.009 -0.837 . . . . 0.0 111.009 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -109.38 148.5 31.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 0.772 . . . . 0.0 110.275 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -172.29 125.17 0.51 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 110.291 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.13 55.5 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 109.347 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.12 37.6 0.82 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.501 1.126 . . . . 0.0 110.282 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 10.2 t -176.3 146.18 0.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 110.022 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 3.2 mp -101.02 78.67 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.293 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 17.0 p -163.96 151.53 12.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 110.01 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.415 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.1 OUTLIER 63.5 21.8 12.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 109.286 -179.944 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.415 ' C ' ' O ' ' A' ' 15' ' ' ASP . 1.2 tp -38.94 -58.14 1.15 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 109.246 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -107.28 30.84 5.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.12 . . . . 0.0 109.596 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.968 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -83.2 143.11 30.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 0.745 . . . . 0.0 110.281 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.3 tt0 -172.34 125.19 0.51 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 110.328 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.17 55.43 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 0.0 109.281 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.11 37.58 0.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 110.277 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 44.6 p -137.55 111.31 8.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 109.998 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 2.7 tp -132.84 107.42 11.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 109.301 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 2.1 m -159.69 -65.52 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.987 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.413 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER 60.53 21.73 11.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 -179.974 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.413 ' C ' ' O ' ' A' ' 15' ' ' ASP . 11.3 mt -38.91 -58.08 1.15 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.312 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -107.34 30.85 5.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.545 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 110.291 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -135.35 162.27 33.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 0.758 . . . . 0.0 110.314 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -172.25 125.18 0.52 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.534 1.146 . . . . 0.0 110.317 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.16 55.41 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.299 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 18.4 ttm-85 -88.05 37.53 0.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.321 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 6.2 t -178.58 83.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 110.022 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 2.8 tp -168.07 137.99 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.102 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -106.07 86.5 2.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.127 . . . . 0.0 109.97 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.425 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -142.91 21.78 1.95 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.278 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.425 ' C ' ' O ' ' A' ' 15' ' ' ASP . 0.2 OUTLIER -38.83 -58.19 1.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.424 1.078 . . . . 0.0 109.329 179.928 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -107.27 30.83 5.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.127 . . . . 0.0 109.588 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 110.291 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 18.4 tt0 -88.87 74.39 8.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 0.756 . . . . 0.0 110.288 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -172.32 125.18 0.51 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.321 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.483 ' H ' HD12 ' A' ' 10' ' ' ILE . 0.8 OUTLIER -108.53 54.12 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.319 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.0 tpt180 -88.23 37.64 0.82 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.286 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 5.0 t -166.31 138.89 3.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 110.029 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 34.3 pt 40.79 58.92 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.451 1.094 . . . . 0.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 32.8 t -96.02 158.9 15.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 110.025 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.415 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER 60.3 21.75 11.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.415 ' C ' ' O ' ' A' ' 15' ' ' ASP . 6.7 tp -38.85 -58.2 1.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.301 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -107.26 30.81 5.89 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.496 1.123 . . . . 0.0 109.606 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.276 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 N-CA-C 110.981 -0.848 . . . . 0.0 110.981 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -87.47 118.83 27.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 0.736 . . . . 0.0 110.337 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.447 ' OE1' ' N ' ' A' ' 11' ' ' ARG . 2.7 tp-100 -172.66 126.52 0.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.311 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.444 ' N ' ' OE1' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -107.78 59.64 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 109.307 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.447 ' N ' ' OE1' ' A' ' 9' ' ' GLN . 0.1 OUTLIER -89.51 37.09 0.85 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 110.292 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -90.4 169.77 10.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 110.002 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 5.8 mt -50.31 -68.63 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.549 1.156 . . . . 0.0 109.299 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -158.51 154.02 26.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.988 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ASP . . . . . 0.42 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -127.17 21.72 6.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.42 ' C ' ' O ' ' A' ' 15' ' ' ASP . 1.5 mm? -38.85 -58.14 1.13 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.558 1.161 . . . . 0.0 109.345 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -107.28 30.77 5.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.593 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.561 1.163 . . . . 0.0 110.319 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 14.7 pttt -140.35 148.02 40.69 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.248 -179.943 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -115.36 143.36 45.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.361 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.459 ' C ' ' CG1' ' A' ' 5' ' ' ILE . 38.8 t -83.62 156.92 3.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.459 ' CG1' ' C ' ' A' ' 4' ' ' VAL . 1.8 mt -152.23 128.84 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 109.333 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -124.88 129.98 51.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.267 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 140.09 92.1 0.21 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.529 1.143 . . . . 0.0 110.971 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.2 tp10 -106.26 142.49 35.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.443 0.731 . . . . 0.0 110.315 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -172.33 125.21 0.51 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.22 55.47 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.258 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -88.1 37.58 0.81 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.297 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 26.2 p -91.8 82.11 5.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.973 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 1.7 tt -112.94 155.31 14.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.32 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 32.6 t 60.55 98.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 110.003 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.492 ' OD1' ' CA ' ' A' ' 19' ' ' THR . 0.1 OUTLIER -93.31 21.47 6.02 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.307 179.961 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.421 ' C ' ' O ' ' A' ' 15' ' ' ASP . 0.2 OUTLIER -38.86 -58.11 1.13 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 109.326 179.953 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -107.27 30.79 5.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.541 1.151 . . . . 0.0 109.573 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -137.95 179.54 6.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 110.277 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.492 ' CA ' ' OD1' ' A' ' 15' ' ' ASP . 7.8 t -150.06 139.52 21.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.159 . . . . 0.0 110.447 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.2 pp . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 109.307 179.99 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 3.6 mttp . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.341 -0.615 . . . . 0.0 109.341 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt -177.09 93.38 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.123 . . . . 0.0 109.318 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -109.49 128.59 55.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.291 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.64 HG22 ' H ' ' A' ' 5' ' ' ILE . 9.9 p -90.56 175.15 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.42 1.075 . . . . 0.0 109.315 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.64 ' H ' HG22 ' A' ' 4' ' ' VAL . 1.8 mt -152.23 128.86 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.3 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -124.82 129.94 51.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 109.315 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 108.23 -58.71 0.39 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.475 1.11 . . . . 0.0 110.955 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -120.77 165.67 14.81 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 0.76 . . . . 0.0 110.29 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.2 tt0 -172.28 125.21 0.52 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.21 55.44 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -88.09 37.54 0.81 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.54 1.15 . . . . 0.0 110.289 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 54.5 p -95.22 110.83 22.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.984 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -136.87 -50.56 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 4.3 m -77.26 173.35 11.99 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.553 1.158 . . . . 0.0 109.988 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.422 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER 60.39 20.96 10.56 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.507 1.13 . . . . 0.0 109.298 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.422 ' C ' ' O ' ' A' ' 15' ' ' ASP . 1.2 mt -38.8 -58.23 1.11 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 109.348 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -107.08 30.81 5.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.647 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -132.28 125.88 32.05 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.462 1.101 . . . . 0.0 110.31 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.427 ' O ' ' CB ' ' A' ' 20' ' ' LEU . 82.5 p -40.03 123.17 1.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 110.423 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.427 ' CB ' ' O ' ' A' ' 19' ' ' THR . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 109.265 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 3.3 tttt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.55 163.01 16.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.298 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -80.34 174.29 11.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.466 ' C ' ' CG1' ' A' ' 5' ' ' ILE . 21.4 t -80.02 152.47 4.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 109.288 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.466 ' CG1' ' C ' ' A' ' 4' ' ' VAL . 1.8 mt -152.26 128.86 1.96 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -124.84 129.96 51.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.315 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 158.62 -58.15 0.34 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.492 1.12 . . . . 0.0 110.98 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 6.3 tt0 -103.72 158.09 16.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.452 0.737 . . . . 0.0 110.3 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.8 tt0 -172.28 125.24 0.52 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 110.285 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.486 ' H ' HD12 ' A' ' 10' ' ' ILE . 0.8 OUTLIER -108.56 54.15 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.153 . . . . 0.0 109.305 -179.962 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.26 37.65 0.82 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.137 . . . . 0.0 110.281 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 96.2 p -80.14 108.01 13.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 109.985 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 2.9 mp -42.03 -64.26 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.282 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -40.0 121.25 1.28 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.023 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.417 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -93.65 21.58 6.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 -179.961 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.417 ' C ' ' O ' ' A' ' 15' ' ' ASP . 2.2 mt -38.83 -58.18 1.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 0.0 109.274 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -107.25 30.8 5.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.579 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -133.13 109.87 9.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 110.243 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 9.7 t -40.02 139.59 0.67 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 110.419 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.3 ttpt -109.6 130.4 55.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.275 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -164.1 172.59 13.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.28 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.635 HG22 ' H ' ' A' ' 5' ' ' ILE . 9.9 p -110.36 175.03 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 109.336 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.635 ' H ' HG22 ' A' ' 4' ' ' VAL . 1.8 mt -152.18 128.91 2.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -124.93 130.03 51.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 65.37 74.7 0.47 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.494 1.121 . . . . 0.0 110.996 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -112.42 161.78 16.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.55 0.794 . . . . 0.0 110.263 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.9 tt0 -172.25 125.14 0.52 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 110.281 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.478 ' H ' HD12 ' A' ' 10' ' ' ILE . 0.8 OUTLIER -108.55 54.11 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 109.277 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.2 ttt180 -88.25 37.64 0.82 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.295 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 11.0 t -168.01 158.31 10.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.051 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 14.6 mt -54.53 115.49 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.283 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 11.1 t -126.65 170.45 12.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 110.018 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.408 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.1 OUTLIER -111.36 21.72 15.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.484 1.115 . . . . 0.0 109.337 179.966 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.408 ' C ' ' O ' ' A' ' 15' ' ' ASP . 1.2 tt -38.91 -58.17 1.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.283 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -107.23 30.82 5.87 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 109.628 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -137.89 154.14 49.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 110.271 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -120.59 128.51 53.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.549 1.155 . . . . 0.0 110.414 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.767 ' C ' HD13 ' A' ' 20' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.21 70.62 1.44 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 0.0 109.266 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -175.56 172.41 2.61 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.472 ' C ' HD12 ' A' ' 5' ' ' ILE . 5.4 t -98.05 158.53 3.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 0.0 109.292 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.802 ' N ' HD12 ' A' ' 5' ' ' ILE . 0.0 OUTLIER -146.16 126.69 6.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.31 -180.0 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -124.09 128.55 49.46 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 1.152 . . . . 0.0 109.338 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -169.82 84.94 0.09 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.547 1.154 . . . . 0.0 111.024 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -87.62 146.44 25.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 0.753 . . . . 0.0 110.346 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.2 tt0 -172.28 125.23 0.52 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 110.297 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.22 55.45 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.253 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.461 ' O ' ' CD ' ' A' ' 11' ' ' ARG . 0.5 OUTLIER -88.12 37.57 0.82 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.272 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.4 t -136.16 141.01 44.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 110.021 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.46 HD12 ' O ' ' A' ' 13' ' ' ILE . 1.3 pp -94.09 80.36 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.11 . . . . 0.0 109.272 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 36.1 t -144.54 112.73 6.44 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 109.94 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.418 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -142.39 21.71 2.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.316 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.418 ' C ' ' O ' ' A' ' 15' ' ' ASP . 2.9 tp -38.84 -58.18 1.12 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 1.6 m-70 -107.22 30.85 5.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.645 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -138.04 162.69 33.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.281 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 28.2 p -125.88 140.62 52.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 110.385 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 1.2 tp . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.427 1.079 . . . . 0.0 109.308 -179.976 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.9 mttt -103.35 143.12 33.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 0.0 109.287 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -138.37 158.66 43.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 109.282 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.495 HG22 ' N ' ' A' ' 5' ' ' ILE . 2.8 p -110.91 165.03 6.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.349 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.806 ' N ' HD12 ' A' ' 5' ' ' ILE . 0.0 OUTLIER -146.21 126.68 6.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.463 1.102 . . . . 0.0 109.313 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -124.35 128.59 49.32 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 109.304 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -86.9 -99.77 0.82 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.518 1.136 . . . . 0.0 111.009 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -109.38 148.5 31.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 0.772 . . . . 0.0 110.275 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -172.29 125.17 0.51 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 110.291 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.13 55.5 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 109.347 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.12 37.6 0.82 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.501 1.126 . . . . 0.0 110.282 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 10.2 t -176.3 146.18 0.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 110.022 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 3.2 mp -101.02 78.67 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.293 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 17.0 p -163.96 151.53 12.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 110.01 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.415 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.1 OUTLIER 63.5 21.8 12.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 109.286 -179.944 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.415 ' C ' ' O ' ' A' ' 15' ' ' ASP . 1.2 tp -38.94 -58.14 1.15 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 109.246 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -107.28 30.84 5.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.12 . . . . 0.0 109.596 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -138.09 151.29 47.67 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 12.6 m -154.37 -61.25 0.13 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 110.421 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.715 HD22 ' O ' ' A' ' 20' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 109.263 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.8 mttt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -141.13 80.5 1.74 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.53 174.01 7.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.319 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.478 ' C ' HD12 ' A' ' 5' ' ' ILE . 2.3 t -107.01 152.81 8.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 179.931 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.79 ' N ' HD12 ' A' ' 5' ' ' ILE . 0.0 OUTLIER -146.22 126.78 6.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 179.962 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -124.36 128.61 49.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 1.102 . . . . 0.0 109.298 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 146.48 101.1 0.28 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.512 1.133 . . . . 0.0 111.0 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -83.2 143.11 30.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 0.745 . . . . 0.0 110.281 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.3 tt0 -172.34 125.19 0.51 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 110.328 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.17 55.43 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 0.0 109.281 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.11 37.58 0.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 110.277 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 44.6 p -137.55 111.31 8.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 109.998 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 2.7 tp -132.84 107.42 11.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 109.301 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 2.1 m -159.69 -65.52 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.987 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.413 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER 60.53 21.73 11.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 -179.974 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.413 ' C ' ' O ' ' A' ' 15' ' ' ASP . 11.3 mt -38.91 -58.08 1.15 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.312 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -107.34 30.85 5.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.545 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -135.78 122.62 21.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 110.291 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 52.7 m 43.91 72.52 0.19 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.141 . . . . 0.0 110.406 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 6.0 pttm . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -159.72 72.65 0.53 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 109.306 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -147.08 173.39 12.52 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.635 HG22 ' H ' ' A' ' 5' ' ' ILE . 9.9 p -86.68 175.16 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.444 1.09 . . . . 0.0 109.296 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.805 ' N ' HD12 ' A' ' 5' ' ' ILE . 0.0 OUTLIER -146.2 126.72 6.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.106 . . . . 0.0 109.298 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -124.19 128.58 49.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 90.87 61.5 1.28 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.455 1.097 . . . . 0.0 110.998 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -135.35 162.27 33.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 0.758 . . . . 0.0 110.314 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -172.25 125.18 0.52 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.534 1.146 . . . . 0.0 110.317 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.16 55.41 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.299 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 18.4 ttm-85 -88.05 37.53 0.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.321 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 6.2 t -178.58 83.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 110.022 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 2.8 tp -168.07 137.99 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.102 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -106.07 86.5 2.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.127 . . . . 0.0 109.97 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.425 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -142.91 21.78 1.95 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.278 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.425 ' C ' ' O ' ' A' ' 15' ' ' ASP . 0.2 OUTLIER -38.83 -58.19 1.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.424 1.078 . . . . 0.0 109.329 179.928 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -107.27 30.83 5.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.127 . . . . 0.0 109.588 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -138.25 142.96 39.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 110.291 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 1.1 m -149.74 124.87 10.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.551 1.157 . . . . 0.0 110.332 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.277 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.75 157.83 17.43 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.328 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -168.79 83.03 0.15 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 0.0 109.288 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.465 ' C ' HD12 ' A' ' 5' ' ' ILE . 6.6 t -115.83 149.29 18.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.799 ' N ' HD12 ' A' ' 5' ' ' ILE . 0.0 OUTLIER -146.23 126.75 6.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 109.266 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -124.1 128.56 49.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.145 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 105.23 88.56 2.06 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.473 1.108 . . . . 0.0 110.966 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 18.4 tt0 -88.87 74.39 8.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 0.756 . . . . 0.0 110.288 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -172.32 125.18 0.51 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.321 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.483 ' H ' HD12 ' A' ' 10' ' ' ILE . 0.8 OUTLIER -108.53 54.12 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.319 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.0 tpt180 -88.23 37.64 0.82 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.286 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 5.0 t -166.31 138.89 3.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 110.029 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 34.3 pt 40.79 58.92 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.451 1.094 . . . . 0.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 32.8 t -96.02 158.9 15.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 110.025 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.415 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER 60.3 21.75 11.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.415 ' C ' ' O ' ' A' ' 15' ' ' ASP . 6.7 tp -38.85 -58.2 1.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.301 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -107.26 30.81 5.89 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.496 1.123 . . . . 0.0 109.606 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -137.89 167.09 22.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.276 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 5.5 t -150.96 131.87 14.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 110.381 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 1.3 tp . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 0.0 109.321 -179.993 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 6.6 tmtt? . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.311 -0.625 . . . . 0.0 109.311 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.1 123.87 37.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.53 1.144 . . . . 0.0 109.279 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -125.65 158.09 35.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.111 . . . . 0.0 109.327 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.497 HG22 ' N ' ' A' ' 5' ' ' ILE . 3.4 p -84.81 165.61 2.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.796 ' N ' HD12 ' A' ' 5' ' ' ILE . 0.0 OUTLIER -146.23 126.76 6.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -124.21 128.62 49.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -175.55 93.18 0.09 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.507 1.13 . . . . 0.0 110.981 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -87.47 118.83 27.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 0.736 . . . . 0.0 110.337 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.447 ' OE1' ' N ' ' A' ' 11' ' ' ARG . 2.7 tp-100 -172.66 126.52 0.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.311 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.444 ' N ' ' OE1' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -107.78 59.64 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 109.307 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.447 ' N ' ' OE1' ' A' ' 9' ' ' GLN . 0.1 OUTLIER -89.51 37.09 0.85 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 110.292 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -90.4 169.77 10.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 110.002 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 5.8 mt -50.31 -68.63 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.549 1.156 . . . . 0.0 109.299 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -158.51 154.02 26.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.988 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ASP . . . . . 0.42 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -127.17 21.72 6.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.42 ' C ' ' O ' ' A' ' 15' ' ' ASP . 1.5 mm? -38.85 -58.14 1.13 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.558 1.161 . . . . 0.0 109.345 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -107.28 30.77 5.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.593 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -137.28 148.01 46.09 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.561 1.163 . . . . 0.0 110.319 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 20.5 p -129.3 153.6 47.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 110.406 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 11.1 tp . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.122 . . . . 0.0 109.327 -179.989 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 N-CA-C 110.971 -0.852 . . . . 0.0 110.971 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.2 tp10 -106.26 142.49 35.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.443 0.731 . . . . 0.0 110.315 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -172.33 125.21 0.51 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.22 55.47 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.258 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -88.1 37.58 0.81 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.297 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 26.2 p -91.8 82.11 5.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.973 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 1.7 tt -112.94 155.31 14.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.32 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 32.6 t 60.55 98.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 110.003 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.421 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.1 OUTLIER -93.31 21.47 6.02 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.307 179.961 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.421 ' C ' ' O ' ' A' ' 15' ' ' ASP . 0.2 OUTLIER -38.86 -58.11 1.13 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 109.326 179.953 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -107.27 30.79 5.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.541 1.151 . . . . 0.0 109.573 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 110.277 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 N-CA-C 110.955 -0.858 . . . . 0.0 110.955 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -120.77 165.67 14.81 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 0.76 . . . . 0.0 110.29 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.2 tt0 -172.28 125.21 0.52 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.21 55.44 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -88.09 37.54 0.81 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.54 1.15 . . . . 0.0 110.289 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 54.5 p -95.22 110.83 22.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.984 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -136.87 -50.56 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 4.3 m -77.26 173.35 11.99 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.553 1.158 . . . . 0.0 109.988 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.422 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER 60.39 20.96 10.56 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.507 1.13 . . . . 0.0 109.298 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.422 ' C ' ' O ' ' A' ' 15' ' ' ASP . 1.2 mt -38.8 -58.23 1.11 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 109.348 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -107.08 30.81 5.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.647 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.462 1.101 . . . . 0.0 110.31 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.968 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 6.3 tt0 -103.72 158.09 16.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.452 0.737 . . . . 0.0 110.3 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.8 tt0 -172.28 125.24 0.52 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 110.285 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.486 ' H ' HD12 ' A' ' 10' ' ' ILE . 0.8 OUTLIER -108.56 54.15 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.153 . . . . 0.0 109.305 -179.962 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.26 37.65 0.82 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.137 . . . . 0.0 110.281 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 96.2 p -80.14 108.01 13.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 109.985 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 2.9 mp -42.03 -64.26 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.282 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -40.0 121.25 1.28 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.023 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.417 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -93.65 21.58 6.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 -179.961 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.417 ' C ' ' O ' ' A' ' 15' ' ' ASP . 2.2 mt -38.83 -58.18 1.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 0.0 109.274 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -107.25 30.8 5.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.579 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 110.243 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 N-CA-C 110.996 -0.841 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -112.42 161.78 16.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.55 0.794 . . . . 0.0 110.263 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.9 tt0 -172.25 125.14 0.52 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 110.281 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.478 ' H ' HD12 ' A' ' 10' ' ' ILE . 0.8 OUTLIER -108.55 54.11 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 109.277 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.2 ttt180 -88.25 37.64 0.82 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.295 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 11.0 t -168.01 158.31 10.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.051 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 14.6 mt -54.53 115.49 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.283 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 11.1 t -126.65 170.45 12.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 110.018 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.408 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.1 OUTLIER -111.36 21.72 15.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.484 1.115 . . . . 0.0 109.337 179.966 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.408 ' C ' ' O ' ' A' ' 15' ' ' ASP . 1.2 tt -38.91 -58.17 1.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.283 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -107.23 30.82 5.87 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 109.628 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 110.271 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 111.024 -0.831 . . . . 0.0 111.024 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -87.62 146.44 25.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 0.753 . . . . 0.0 110.346 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.2 tt0 -172.28 125.23 0.52 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 110.297 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.22 55.45 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.253 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.461 ' O ' ' CD ' ' A' ' 11' ' ' ARG . 0.5 OUTLIER -88.12 37.57 0.82 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.272 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.4 t -136.16 141.01 44.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 110.021 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.46 HD12 ' O ' ' A' ' 13' ' ' ILE . 1.3 pp -94.09 80.36 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.11 . . . . 0.0 109.272 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 36.1 t -144.54 112.73 6.44 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 109.94 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.418 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -142.39 21.71 2.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.316 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.418 ' C ' ' O ' ' A' ' 15' ' ' ASP . 2.9 tp -38.84 -58.18 1.12 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 1.6 m-70 -107.22 30.85 5.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.645 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.281 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.029 0 N-CA-C 111.009 -0.837 . . . . 0.0 111.009 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -109.38 148.5 31.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 0.772 . . . . 0.0 110.275 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -172.29 125.17 0.51 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 110.291 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.13 55.5 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 109.347 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.12 37.6 0.82 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.501 1.126 . . . . 0.0 110.282 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 10.2 t -176.3 146.18 0.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 110.022 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 3.2 mp -101.02 78.67 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.293 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 17.0 p -163.96 151.53 12.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 110.01 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.415 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.1 OUTLIER 63.5 21.8 12.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 109.286 -179.944 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.415 ' C ' ' O ' ' A' ' 15' ' ' ASP . 1.2 tp -38.94 -58.14 1.15 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 109.246 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -107.28 30.84 5.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.12 . . . . 0.0 109.596 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.968 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -83.2 143.11 30.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 0.745 . . . . 0.0 110.281 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.3 tt0 -172.34 125.19 0.51 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 110.328 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.17 55.43 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 0.0 109.281 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.11 37.58 0.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 110.277 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 44.6 p -137.55 111.31 8.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 109.998 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 2.7 tp -132.84 107.42 11.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 109.301 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 2.1 m -159.69 -65.52 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.987 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.413 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER 60.53 21.73 11.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 -179.974 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.413 ' C ' ' O ' ' A' ' 15' ' ' ASP . 11.3 mt -38.91 -58.08 1.15 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.312 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -107.34 30.85 5.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.545 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 110.291 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -135.35 162.27 33.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 0.758 . . . . 0.0 110.314 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -172.25 125.18 0.52 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.534 1.146 . . . . 0.0 110.317 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.16 55.41 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.299 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 18.4 ttm-85 -88.05 37.53 0.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.321 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 6.2 t -178.58 83.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 110.022 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 2.8 tp -168.07 137.99 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.102 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -106.07 86.5 2.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.127 . . . . 0.0 109.97 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.425 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -142.91 21.78 1.95 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.278 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.425 ' C ' ' O ' ' A' ' 15' ' ' ASP . 0.2 OUTLIER -38.83 -58.19 1.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.424 1.078 . . . . 0.0 109.329 179.928 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -107.27 30.83 5.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.127 . . . . 0.0 109.588 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 110.291 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 18.4 tt0 -88.87 74.39 8.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 0.756 . . . . 0.0 110.288 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -172.32 125.18 0.51 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.321 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.483 ' H ' HD12 ' A' ' 10' ' ' ILE . 0.8 OUTLIER -108.53 54.12 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.319 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.0 tpt180 -88.23 37.64 0.82 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.286 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 5.0 t -166.31 138.89 3.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 110.029 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 34.3 pt 40.79 58.92 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.451 1.094 . . . . 0.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 32.8 t -96.02 158.9 15.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 110.025 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.415 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER 60.3 21.75 11.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.415 ' C ' ' O ' ' A' ' 15' ' ' ASP . 6.7 tp -38.85 -58.2 1.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.301 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -107.26 30.81 5.89 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.496 1.123 . . . . 0.0 109.606 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.276 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 N-CA-C 110.981 -0.848 . . . . 0.0 110.981 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -87.47 118.83 27.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 0.736 . . . . 0.0 110.337 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.447 ' OE1' ' N ' ' A' ' 11' ' ' ARG . 2.7 tp-100 -172.66 126.52 0.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.311 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.444 ' N ' ' OE1' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -107.78 59.64 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 109.307 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.447 ' N ' ' OE1' ' A' ' 9' ' ' GLN . 0.1 OUTLIER -89.51 37.09 0.85 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 110.292 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -90.4 169.77 10.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 110.002 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 5.8 mt -50.31 -68.63 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.549 1.156 . . . . 0.0 109.299 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -158.51 154.02 26.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.988 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . 0.42 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -127.17 21.72 6.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.42 ' C ' ' O ' ' A' ' 15' ' ' ASP . 1.5 mm? -38.85 -58.14 1.13 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.558 1.161 . . . . 0.0 109.345 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -107.28 30.77 5.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.593 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.561 1.163 . . . . 0.0 110.319 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 14.7 pttt -140.35 148.02 40.69 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.248 -179.943 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -115.36 143.36 45.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.361 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.459 ' C ' ' CG1' ' A' ' 5' ' ' ILE . 38.8 t -83.62 156.92 3.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.459 ' CG1' ' C ' ' A' ' 4' ' ' VAL . 1.8 mt -152.23 128.84 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 109.333 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -124.88 129.98 51.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.267 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 140.09 92.1 0.21 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.529 1.143 . . . . 0.0 110.971 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.2 tp10 -106.26 142.49 35.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.443 0.731 . . . . 0.0 110.315 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -172.33 125.21 0.51 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.22 55.47 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.258 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -88.1 37.58 0.81 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.297 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 26.2 p -91.8 82.11 5.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.973 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 1.7 tt -112.94 155.31 14.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.32 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 32.6 t 60.55 98.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 110.003 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.492 ' OD1' ' CA ' ' A' ' 19' ' ' THR . 0.1 OUTLIER -93.31 21.47 6.02 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.307 179.961 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.421 ' C ' ' O ' ' A' ' 15' ' ' ASP . 0.2 OUTLIER -38.86 -58.11 1.13 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 109.326 179.953 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -107.27 30.79 5.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.541 1.151 . . . . 0.0 109.573 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -137.95 179.54 6.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 110.277 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.492 ' CA ' ' OD1' ' A' ' 15' ' ' ASP . 7.8 t -150.06 139.52 21.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.554 1.159 . . . . 0.0 110.447 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.2 pp . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 109.307 179.99 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 3.6 mttp . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.341 -0.615 . . . . 0.0 109.341 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt -177.09 93.38 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.123 . . . . 0.0 109.318 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -109.49 128.59 55.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 109.291 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.64 HG22 ' H ' ' A' ' 5' ' ' ILE . 9.9 p -90.56 175.15 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.42 1.075 . . . . 0.0 109.315 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.64 ' H ' HG22 ' A' ' 4' ' ' VAL . 1.8 mt -152.23 128.86 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.3 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -124.82 129.94 51.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 109.315 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 108.23 -58.71 0.39 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.475 1.11 . . . . 0.0 110.955 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -120.77 165.67 14.81 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 0.76 . . . . 0.0 110.29 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.2 tt0 -172.28 125.21 0.52 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.21 55.44 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -88.09 37.54 0.81 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.54 1.15 . . . . 0.0 110.289 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 54.5 p -95.22 110.83 22.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.984 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -136.87 -50.56 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 4.3 m -77.26 173.35 11.99 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.553 1.158 . . . . 0.0 109.988 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.422 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER 60.39 20.96 10.56 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.507 1.13 . . . . 0.0 109.298 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.422 ' C ' ' O ' ' A' ' 15' ' ' ASP . 1.2 mt -38.8 -58.23 1.11 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 109.348 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -107.08 30.81 5.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.647 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -132.28 125.88 32.05 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.462 1.101 . . . . 0.0 110.31 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.427 ' O ' ' CB ' ' A' ' 20' ' ' LEU . 82.5 p -40.03 123.17 1.61 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 110.423 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.427 ' CB ' ' O ' ' A' ' 19' ' ' THR . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 109.265 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 3.3 tttt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.55 163.01 16.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.298 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -80.34 174.29 11.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.466 ' C ' ' CG1' ' A' ' 5' ' ' ILE . 21.4 t -80.02 152.47 4.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 109.288 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.466 ' CG1' ' C ' ' A' ' 4' ' ' VAL . 1.8 mt -152.26 128.86 1.96 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -124.84 129.96 51.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.315 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 158.62 -58.15 0.34 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.492 1.12 . . . . 0.0 110.98 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 6.3 tt0 -103.72 158.09 16.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.452 0.737 . . . . 0.0 110.3 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.8 tt0 -172.28 125.24 0.52 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 110.285 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.486 ' H ' HD12 ' A' ' 10' ' ' ILE . 0.8 OUTLIER -108.56 54.15 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.153 . . . . 0.0 109.305 -179.962 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.26 37.65 0.82 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.137 . . . . 0.0 110.281 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 96.2 p -80.14 108.01 13.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 0.0 109.985 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 2.9 mp -42.03 -64.26 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.282 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -40.0 121.25 1.28 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.023 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.417 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -93.65 21.58 6.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.283 -179.961 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.417 ' C ' ' O ' ' A' ' 15' ' ' ASP . 2.2 mt -38.83 -58.18 1.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 0.0 109.274 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -107.25 30.8 5.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.579 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -133.13 109.87 9.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 110.243 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 9.7 t -40.02 139.59 0.67 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 110.419 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.3 ttpt -109.6 130.4 55.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.275 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -164.1 172.59 13.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.28 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.635 HG22 ' H ' ' A' ' 5' ' ' ILE . 9.9 p -110.36 175.03 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 109.336 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.635 ' H ' HG22 ' A' ' 4' ' ' VAL . 1.8 mt -152.18 128.91 2.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 109.311 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -124.93 130.03 51.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 65.37 74.7 0.47 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.494 1.121 . . . . 0.0 110.996 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -112.42 161.78 16.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.55 0.794 . . . . 0.0 110.263 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.9 tt0 -172.25 125.14 0.52 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 110.281 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.478 ' H ' HD12 ' A' ' 10' ' ' ILE . 0.8 OUTLIER -108.55 54.11 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 109.277 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.2 ttt180 -88.25 37.64 0.82 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.295 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 11.0 t -168.01 158.31 10.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.051 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 14.6 mt -54.53 115.49 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.283 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 11.1 t -126.65 170.45 12.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 110.018 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.408 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.1 OUTLIER -111.36 21.72 15.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.484 1.115 . . . . 0.0 109.337 179.966 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.408 ' C ' ' O ' ' A' ' 15' ' ' ASP . 1.2 tt -38.91 -58.17 1.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.283 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -107.23 30.82 5.87 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 109.628 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -137.89 154.14 49.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 110.271 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -120.59 128.51 53.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.549 1.155 . . . . 0.0 110.414 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.767 ' C ' HD13 ' A' ' 20' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.21 70.62 1.44 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 0.0 109.266 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -175.56 172.41 2.61 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.472 ' C ' HD12 ' A' ' 5' ' ' ILE . 5.4 t -98.05 158.53 3.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 0.0 109.292 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.802 ' N ' HD12 ' A' ' 5' ' ' ILE . 0.0 OUTLIER -146.16 126.69 6.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.31 -180.0 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -124.09 128.55 49.46 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 1.152 . . . . 0.0 109.338 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -169.82 84.94 0.09 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.547 1.154 . . . . 0.0 111.024 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -87.62 146.44 25.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 0.753 . . . . 0.0 110.346 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.2 tt0 -172.28 125.23 0.52 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 110.297 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.22 55.45 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.253 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.461 ' O ' ' CD ' ' A' ' 11' ' ' ARG . 0.5 OUTLIER -88.12 37.57 0.82 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.272 -179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.4 t -136.16 141.01 44.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 110.021 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.46 HD12 ' O ' ' A' ' 13' ' ' ILE . 1.3 pp -94.09 80.36 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.11 . . . . 0.0 109.272 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 36.1 t -144.54 112.73 6.44 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 109.94 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.418 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -142.39 21.71 2.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.316 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.418 ' C ' ' O ' ' A' ' 15' ' ' ASP . 2.9 tp -38.84 -58.18 1.12 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.093 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 1.6 m-70 -107.22 30.85 5.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.645 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -138.04 162.69 33.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.281 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 28.2 p -125.88 140.62 52.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 110.385 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 1.2 tp . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.427 1.079 . . . . 0.0 109.308 -179.976 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.9 mttt -103.35 143.12 33.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 0.0 109.287 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -138.37 158.66 43.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 109.282 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.495 HG22 ' N ' ' A' ' 5' ' ' ILE . 2.8 p -110.91 165.03 6.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.349 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.806 ' N ' HD12 ' A' ' 5' ' ' ILE . 0.0 OUTLIER -146.21 126.68 6.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.463 1.102 . . . . 0.0 109.313 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -124.35 128.59 49.32 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 109.304 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -86.9 -99.77 0.82 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.518 1.136 . . . . 0.0 111.009 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -109.38 148.5 31.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 0.772 . . . . 0.0 110.275 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -172.29 125.17 0.51 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 110.291 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.13 55.5 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 109.347 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.12 37.6 0.82 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.501 1.126 . . . . 0.0 110.282 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 10.2 t -176.3 146.18 0.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 110.022 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 3.2 mp -101.02 78.67 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.293 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 17.0 p -163.96 151.53 12.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 110.01 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.415 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.1 OUTLIER 63.5 21.8 12.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 109.286 -179.944 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.415 ' C ' ' O ' ' A' ' 15' ' ' ASP . 1.2 tp -38.94 -58.14 1.15 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 109.246 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -107.28 30.84 5.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.12 . . . . 0.0 109.596 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -138.09 151.29 47.67 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 12.6 m -154.37 -61.25 0.13 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 110.421 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.715 HD22 ' O ' ' A' ' 20' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 109.263 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.8 mttt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -141.13 80.5 1.74 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 109.283 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.53 174.01 7.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.319 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.478 ' C ' HD12 ' A' ' 5' ' ' ILE . 2.3 t -107.01 152.81 8.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 179.931 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.79 ' N ' HD12 ' A' ' 5' ' ' ILE . 0.0 OUTLIER -146.22 126.78 6.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.304 179.962 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -124.36 128.61 49.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 1.102 . . . . 0.0 109.298 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 146.48 101.1 0.28 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.512 1.133 . . . . 0.0 111.0 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -83.2 143.11 30.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 0.745 . . . . 0.0 110.281 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.3 tt0 -172.34 125.19 0.51 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 110.328 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.17 55.43 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 0.0 109.281 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.11 37.58 0.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 110.277 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 44.6 p -137.55 111.31 8.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.457 1.098 . . . . 0.0 109.998 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 2.7 tp -132.84 107.42 11.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 109.301 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 2.1 m -159.69 -65.52 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.987 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.413 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER 60.53 21.73 11.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 -179.974 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.413 ' C ' ' O ' ' A' ' 15' ' ' ASP . 11.3 mt -38.91 -58.08 1.15 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.312 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -107.34 30.85 5.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.545 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -135.78 122.62 21.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 110.291 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 52.7 m 43.91 72.52 0.19 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.526 1.141 . . . . 0.0 110.406 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 6.0 pttm . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -159.72 72.65 0.53 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 109.306 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -147.08 173.39 12.52 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.635 HG22 ' H ' ' A' ' 5' ' ' ILE . 9.9 p -86.68 175.16 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.444 1.09 . . . . 0.0 109.296 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.805 ' N ' HD12 ' A' ' 5' ' ' ILE . 0.0 OUTLIER -146.2 126.72 6.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.106 . . . . 0.0 109.298 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -124.19 128.58 49.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 90.87 61.5 1.28 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.455 1.097 . . . . 0.0 110.998 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -135.35 162.27 33.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 0.758 . . . . 0.0 110.314 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -172.25 125.18 0.52 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.534 1.146 . . . . 0.0 110.317 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -108.16 55.41 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.504 1.127 . . . . 0.0 109.299 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 18.4 ttm-85 -88.05 37.53 0.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.321 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 6.2 t -178.58 83.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 110.022 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 2.8 tp -168.07 137.99 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.102 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -106.07 86.5 2.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.127 . . . . 0.0 109.97 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.425 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -142.91 21.78 1.95 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.278 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.425 ' C ' ' O ' ' A' ' 15' ' ' ASP . 0.2 OUTLIER -38.83 -58.19 1.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.424 1.078 . . . . 0.0 109.329 179.928 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -107.27 30.83 5.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.127 . . . . 0.0 109.588 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -138.25 142.96 39.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 110.291 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 1.1 m -149.74 124.87 10.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.551 1.157 . . . . 0.0 110.332 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.277 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.75 157.83 17.43 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.328 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -168.79 83.03 0.15 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 0.0 109.288 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.465 ' C ' HD12 ' A' ' 5' ' ' ILE . 6.6 t -115.83 149.29 18.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.799 ' N ' HD12 ' A' ' 5' ' ' ILE . 0.0 OUTLIER -146.23 126.75 6.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 109.266 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -124.1 128.56 49.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.531 1.145 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 105.23 88.56 2.06 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.473 1.108 . . . . 0.0 110.966 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 18.4 tt0 -88.87 74.39 8.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 0.756 . . . . 0.0 110.288 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -172.32 125.18 0.51 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.321 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.483 ' H ' HD12 ' A' ' 10' ' ' ILE . 0.8 OUTLIER -108.53 54.12 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.319 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.0 tpt180 -88.23 37.64 0.82 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.286 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 5.0 t -166.31 138.89 3.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 110.029 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 34.3 pt 40.79 58.92 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.451 1.094 . . . . 0.0 109.298 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 32.8 t -96.02 158.9 15.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 110.025 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.415 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER 60.3 21.75 11.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.415 ' C ' ' O ' ' A' ' 15' ' ' ASP . 6.7 tp -38.85 -58.2 1.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.301 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -107.26 30.81 5.89 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.496 1.123 . . . . 0.0 109.606 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -137.89 167.09 22.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.276 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 5.5 t -150.96 131.87 14.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 110.381 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 1.3 tp . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.096 . . . . 0.0 109.321 -179.993 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 6.6 tmtt? . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.311 -0.625 . . . . 0.0 109.311 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.1 123.87 37.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.53 1.144 . . . . 0.0 109.279 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -125.65 158.09 35.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.111 . . . . 0.0 109.327 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.497 HG22 ' N ' ' A' ' 5' ' ' ILE . 3.4 p -84.81 165.61 2.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.796 ' N ' HD12 ' A' ' 5' ' ' ILE . 0.0 OUTLIER -146.23 126.76 6.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -124.21 128.62 49.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -175.55 93.18 0.09 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.507 1.13 . . . . 0.0 110.981 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -87.47 118.83 27.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 0.736 . . . . 0.0 110.337 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.447 ' OE1' ' N ' ' A' ' 11' ' ' ARG . 2.7 tp-100 -172.66 126.52 0.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 110.311 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.444 ' N ' ' OE1' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -107.78 59.64 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 109.307 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.447 ' N ' ' OE1' ' A' ' 9' ' ' GLN . 0.1 OUTLIER -89.51 37.09 0.85 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 110.292 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -90.4 169.77 10.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 110.002 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 5.8 mt -50.31 -68.63 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.549 1.156 . . . . 0.0 109.299 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -158.51 154.02 26.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.988 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . 0.42 ' O ' ' C ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -127.17 21.72 6.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.42 ' C ' ' O ' ' A' ' 15' ' ' ASP . 1.5 mm? -38.85 -58.14 1.13 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.558 1.161 . . . . 0.0 109.345 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -107.28 30.77 5.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.593 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -137.28 148.01 46.09 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.561 1.163 . . . . 0.0 110.319 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 20.5 p -129.3 153.6 47.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 110.406 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 11.1 tp . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.122 . . . . 0.0 109.327 -179.989 . . . . . . . . 0 0 . 1 stop_ save_