data_2a1c_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 2a1c _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.999 -0.371 . . . . 0.0 109.999 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.74 -45.08 72.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 1.14 . . . . 0.0 109.263 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . 0.476 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.4 t80 -79.3 -36.16 40.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 111.008 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . 0.571 ' CD2' HG13 ' A' ' 12' ' ' ILE . 51.7 t80 -59.81 -49.0 79.43 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 110.989 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -78.02 -19.89 53.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.326 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -65.75 -15.89 63.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 109.26 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 18.2 t80 -127.54 -43.75 1.57 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 1.134 . . . . 0.0 111.014 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.571 HG13 ' CD2' ' A' ' 8' ' ' PHE . 6.9 mm -48.95 -40.06 12.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.564 1.165 . . . . 0.0 109.276 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.413 HD23 ' N ' ' A' ' 13' ' ' LEU . 1.8 pt? . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.154 . . . . 0.0 109.308 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.997 -0.372 . . . . 0.0 109.997 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -75.59 -44.98 40.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . 0.512 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.9 t80 -81.11 -24.1 37.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 111.013 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . 0.57 ' CD2' HG13 ' A' ' 12' ' ' ILE . 53.3 t80 -72.88 -48.97 32.75 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 110.969 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.56 -19.98 57.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 110.302 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.5 -16.01 63.24 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 14.0 t80 -127.94 -43.62 1.51 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.559 1.162 . . . . 0.0 110.992 -179.923 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.57 HG13 ' CD2' ' A' ' 8' ' ' PHE . 9.2 mm -48.91 -39.54 11.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 109.284 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.414 HD22 ' N ' ' A' ' 13' ' ' LEU . 1.8 pt? . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.564 1.165 . . . . 0.0 109.257 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 78.1 p . . . . . 0 N--CA 1.451 -0.377 0 N-CA-C 110.019 -0.363 . . . . 0.0 110.019 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.404 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 1.4 tmtm? -77.56 -44.99 26.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 0.0 109.335 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . 0.513 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.9 t80 -81.18 -23.89 37.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 111.044 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . 0.558 ' CD2' HG13 ' A' ' 12' ' ' ILE . 53.3 t80 -73.03 -49.03 31.11 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.463 1.102 . . . . 0.0 111.021 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -76.47 -19.98 57.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.439 1.087 . . . . 0.0 110.296 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -65.63 -15.85 63.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 109.275 -179.9 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . 0.408 ' CD1' ' C ' ' A' ' 11' ' ' PHE . 1.5 t80 -127.94 -43.59 1.51 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.13 . . . . 0.0 111.023 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.558 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.0 mm -48.97 -39.52 11.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.414 HD21 ' N ' ' A' ' 13' ' ' LEU . 1.8 pt? . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.571 1.17 . . . . 0.0 109.271 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.984 -0.376 . . . . 0.0 109.984 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 4.2 tptm -70.74 -45.03 65.6 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 109.301 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . 0.502 ' C ' ' CD1' ' A' ' 7' ' ' PHE . 1.9 t80 -77.01 -24.08 52.17 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 0.0 110.96 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . 0.561 ' CD2' HG13 ' A' ' 12' ' ' ILE . 40.5 t80 -70.39 -49.1 52.57 Favored 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.496 1.122 . . . . 0.0 111.039 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -75.93 -20.02 58.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 110.262 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.01 -15.87 62.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.338 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 4.3 t80 -127.16 -43.99 1.62 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.991 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.561 HG13 ' CD2' ' A' ' 8' ' ' PHE . 2.2 mm -48.89 -40.34 12.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.56 1.162 . . . . 0.0 109.294 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.419 HD23 ' N ' ' A' ' 13' ' ' LEU . 1.7 pt? . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.035 -0.357 . . . . 0.0 110.035 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.402 ' O ' ' CG ' ' A' ' 10' ' ' ASP . 0.0 OUTLIER -69.32 -45.04 70.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . 0.512 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.2 t80 -78.18 -26.31 47.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.15 . . . . 0.0 110.98 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . 0.566 ' CD2' HG13 ' A' ' 12' ' ' ILE . 37.2 t80 -73.14 -49.07 30.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 110.975 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.33 -19.94 52.44 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 110.306 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . 0.402 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 5.8 m-20 -65.5 -15.89 63.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.36 179.944 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 9.0 t80 -127.69 -43.78 1.54 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 111.03 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.566 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.2 mm -48.93 -39.81 11.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.243 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.41 ' N ' HD23 ' A' ' 13' ' ' LEU . 1.8 pt? . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 109.24 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.957 -0.386 . . . . 0.0 109.957 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.445 ' NZ ' ' OD2' ' A' ' 10' ' ' ASP . 0.0 OUTLIER -67.43 -45.05 77.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.283 -179.938 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . 0.513 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.1 t80 -79.75 -25.74 40.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 110.971 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . 0.562 ' CD2' HG13 ' A' ' 12' ' ' ILE . 41.7 t80 -73.11 -49.09 30.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 110.945 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 2.4 mtm180 -78.03 -19.96 53.36 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 110.276 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . 0.445 ' OD2' ' NZ ' ' A' ' 6' ' ' LYS . 1.7 m-20 -65.41 -15.82 62.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.288 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 11.0 t80 -127.31 -43.99 1.59 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 111.052 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.562 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.0 mm -48.93 -40.28 12.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.312 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.411 ' N ' HD22 ' A' ' 13' ' ' LEU . 1.7 pt? . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.292 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.974 -0.38 . . . . 0.0 109.974 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.407 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -70.71 -45.11 65.56 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 109.367 179.946 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . 0.478 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.3 t80 -77.48 -35.09 54.04 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.511 1.132 . . . . 0.0 110.964 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . 0.56 ' CE2' HG13 ' A' ' 12' ' ' ILE . 51.2 t80 -57.93 -49.04 78.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 110.958 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.65 -19.81 54.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.397 1.06 . . . . 0.0 110.309 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.9 t70 -65.11 -15.74 62.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.092 . . . . 0.0 109.351 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 13.4 t80 -126.31 -44.39 1.73 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.431 1.082 . . . . 0.0 110.957 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.56 HG13 ' CE2' ' A' ' 8' ' ' PHE . 7.8 mm -48.95 -41.51 13.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.56 1.163 . . . . 0.0 109.318 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.417 HD21 ' N ' ' A' ' 13' ' ' LEU . 1.6 pt? . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 60.5 p . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.983 -0.377 . . . . 0.0 109.983 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -77.17 -45.09 27.84 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . 0.51 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.7 t80 -77.28 -22.59 51.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 111.024 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . 0.557 ' CD2' HG13 ' A' ' 12' ' ' ILE . 43.0 t80 -71.19 -48.84 49.21 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.459 1.099 . . . . 0.0 110.997 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.19 -19.98 52.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 110.314 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 19.1 m-20 -65.58 -15.92 63.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.561 1.163 . . . . 0.0 109.296 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 13.6 t80 -127.64 -43.75 1.55 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 111.028 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.557 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.2 mm -48.87 -39.95 11.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.557 1.161 . . . . 0.0 109.311 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.415 HD21 ' N ' ' A' ' 13' ' ' LEU . 1.8 pt? . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.299 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 76.1 p . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.02 -0.363 . . . . 0.0 110.02 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -72.15 -45.12 61.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 109.237 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . 0.481 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.1 t80 -79.03 -34.19 44.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 111.026 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . 0.551 ' CD2' HG13 ' A' ' 12' ' ' ILE . 50.7 t80 -62.19 -49.07 77.27 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.13 . . . . 0.0 111.022 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 4.3 mtm180 -77.57 -19.97 54.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 110.226 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -65.66 -15.98 63.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.252 -179.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.6 t80 -128.26 -43.36 1.47 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.55 1.156 . . . . 0.0 110.972 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.551 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.9 mm -49.02 -39.06 11.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 109.285 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.414 HD22 ' N ' ' A' ' 13' ' ' LEU . 1.8 pt? . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 109.333 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.2 t . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.049 -0.352 . . . . 0.0 110.049 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.402 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 1.2 tmtm? -73.22 -44.98 58.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . 0.495 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.8 t80 -80.1 -31.14 39.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.583 1.177 . . . . 0.0 111.01 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . 0.571 ' CD2' HG13 ' A' ' 12' ' ' ILE . 57.4 t80 -61.88 -49.09 77.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 110.998 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.21 -19.86 49.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.132 . . . . 0.0 110.305 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -65.47 -15.75 62.96 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.102 . . . . 0.0 109.315 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 26.5 t80 -127.58 -43.88 1.55 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.44 1.088 . . . . 0.0 111.073 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.571 HG13 ' CD2' ' A' ' 8' ' ' PHE . 4.5 mm -48.93 -37.46 9.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.487 1.117 . . . . 0.0 109.328 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.9 pt? . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.438 1.086 . . . . 0.0 109.309 179.971 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.985 -0.376 . . . . 0.0 109.985 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.14 -44.99 64.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.602 1.189 . . . . 0.0 109.304 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 3.2 t80 -78.41 -25.92 46.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 110.976 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . 0.567 ' CE2' HG13 ' A' ' 12' ' ' ILE . 46.4 t80 -72.86 -49.0 32.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.12 . . . . 0.0 111.014 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.31 -19.93 57.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 110.351 179.933 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.2 t70 -65.46 -16.0 63.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.311 179.936 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 11.7 t80 -127.71 -43.73 1.54 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 110.953 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.567 HG13 ' CE2' ' A' ' 8' ' ' PHE . 12.5 mm -48.92 -39.74 11.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.414 HD21 ' N ' ' A' ' 13' ' ' LEU . 1.8 pt? . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.435 1.085 . . . . 0.0 109.321 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.4 t . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.965 -0.383 . . . . 0.0 109.965 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.406 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 1.4 tmtm? -71.31 -45.13 63.75 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.538 1.149 . . . . 0.0 109.27 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . 0.498 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.7 t80 -78.13 -29.99 49.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 110.994 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . 0.559 ' CD2' HG13 ' A' ' 12' ' ' ILE . 48.6 t80 -63.02 -47.07 84.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 111.053 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.7 -19.74 48.19 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 26.1 t0 -65.68 -15.81 63.15 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.523 1.14 . . . . 0.0 109.301 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . 0.419 ' CD1' ' C ' ' A' ' 11' ' ' PHE . 1.6 t80 -127.09 -44.0 1.63 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 0.0 111.055 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.559 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.2 mm -48.94 -40.49 12.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 109.315 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.416 HD21 ' N ' ' A' ' 13' ' ' LEU . 1.7 pt? . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.5 t . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.99 -0.374 . . . . 0.0 109.99 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.416 ' CE ' ' OD2' ' A' ' 10' ' ' ASP . 0.0 OUTLIER -68.4 -45.11 73.54 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.434 1.084 . . . . 0.0 109.249 -179.939 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . 0.51 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.2 t80 -78.29 -26.5 47.05 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.1 . . . . 0.0 110.977 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . 0.561 ' CE2' HG13 ' A' ' 12' ' ' ILE . 35.7 t80 -73.01 -49.02 31.25 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.125 . . . . 0.0 111.039 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.94 -19.81 53.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 110.29 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . 0.416 ' OD2' ' CE ' ' A' ' 6' ' ' LYS . 0.8 OUTLIER -65.45 -15.86 63.05 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 22.6 t80 -126.9 -44.12 1.65 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.438 1.086 . . . . 0.0 111.023 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.561 HG13 ' CE2' ' A' ' 8' ' ' PHE . 12.3 mm -48.86 -40.8 12.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.334 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.412 HD22 ' N ' ' A' ' 13' ' ' LEU . 1.7 pt? . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.611 1.195 . . . . 0.0 109.333 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.9 t . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.947 -0.39 . . . . 0.0 109.947 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.407 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 0.2 OUTLIER -71.41 -44.94 63.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 -179.959 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . 0.486 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.0 t80 -80.75 -33.16 35.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.152 . . . . 0.0 111.031 179.929 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . 0.556 ' CE2' HD13 ' A' ' 12' ' ' ILE . 61.9 t80 -59.25 -48.57 81.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 111.021 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.66 -21.31 44.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.303 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . 0.421 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 23.8 t70 -60.57 -15.97 33.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.237 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . 0.533 ' CD1' ' C ' ' A' ' 11' ' ' PHE . 0.8 OUTLIER -116.96 -38.68 3.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 110.963 -179.93 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.556 HD13 ' CE2' ' A' ' 8' ' ' PHE . 0.0 OUTLIER -49.31 -46.99 19.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.346 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.421 ' CD2' ' O ' ' A' ' 10' ' ' ASP . 2.2 pt? . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 78.1 p . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.005 -0.368 . . . . 0.0 110.005 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.407 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -68.47 -45.23 72.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . 0.46 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.9 t80 -77.05 -39.13 51.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.127 . . . . 0.0 111.001 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . 0.571 ' CD2' HG13 ' A' ' 12' ' ' ILE . 45.4 t80 -55.32 -44.07 75.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 0.0 111.048 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.16 -19.7 42.86 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.467 1.104 . . . . 0.0 110.329 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -65.18 -15.77 62.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.328 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 7.1 t80 -126.73 -44.45 1.66 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 111.045 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.571 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.2 mm -48.72 -41.1 12.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.42 HD21 ' N ' ' A' ' 13' ' ' LEU . 1.7 pt? . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 109.292 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.227 0 N-CA-C 109.966 -0.383 . . . . 0.0 109.966 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 1.4 tmtm? -71.54 -45.18 63.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.12 . . . . 0.0 109.262 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . 0.507 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.9 t80 -77.35 -24.8 50.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 111.0 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . 0.496 ' O ' ' CG1' ' A' ' 12' ' ' ILE . 32.4 t80 -73.06 -40.31 65.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 111.006 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.98 -20.01 31.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.327 179.938 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 24.7 t70 -78.17 -16.38 57.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.339 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.5 t80 -115.12 -18.01 11.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 111.041 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.496 ' CG1' ' O ' ' A' ' 8' ' ' PHE . 2.7 mm -83.1 -42.69 18.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.267 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.42 HD21 ' N ' ' A' ' 13' ' ' LEU . 1.6 pt? . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.366 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.004 -0.369 . . . . 0.0 110.004 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.33 -45.08 70.33 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . 0.489 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.8 t80 -78.09 -30.72 49.74 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 110.975 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . 0.571 ' CE2' HG12 ' A' ' 12' ' ' ILE . 38.4 t80 -67.35 -49.08 65.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.981 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.02 -19.93 61.1 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.496 1.122 . . . . 0.0 110.296 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -62.25 -15.82 49.65 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.518 1.136 . . . . 0.0 109.31 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 7.9 t80 -126.22 -43.86 1.77 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 111.017 -179.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.571 HG12 ' CE2' ' A' ' 8' ' ' PHE . 1.4 mp -49.72 -41.24 16.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 0.0 109.271 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.422 HD22 ' N ' ' A' ' 13' ' ' LEU . 1.6 pt? . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.145 . . . . 0.0 109.326 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.6 p . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.014 -0.365 . . . . 0.0 110.014 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.406 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 1.3 tmtm? -71.07 -44.97 64.65 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.455 1.097 . . . . 0.0 109.3 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . 0.484 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.0 t80 -77.87 -32.95 52.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.112 . . . . 0.0 111.002 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . 0.567 ' CE2' HG12 ' A' ' 12' ' ' ILE . 40.3 t80 -64.46 -49.09 72.78 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.467 1.104 . . . . 0.0 111.013 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.73 -19.89 60.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 110.285 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 47.7 t0 -62.74 -15.76 54.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.152 . . . . 0.0 109.314 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 28.4 t80 -126.53 -42.88 1.78 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 110.975 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.567 HG12 ' CE2' ' A' ' 8' ' ' PHE . 1.4 mp -50.55 -40.77 19.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.379 1.049 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.419 HD23 ' N ' ' A' ' 13' ' ' LEU . 1.7 pt? . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.245 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 78.1 p . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.025 -0.361 . . . . 0.0 110.025 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 1.5 tmtm? -72.92 -45.04 60.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.461 1.101 . . . . 0.0 109.285 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . 0.485 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.1 t80 -79.38 -32.65 43.14 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.508 1.13 . . . . 0.0 111.005 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . 0.57 ' CD2' HG13 ' A' ' 12' ' ' ILE . 51.7 t80 -63.46 -48.95 75.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 110.961 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.94 -19.94 56.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.579 1.174 . . . . 0.0 110.26 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.6 t0 -65.63 -15.91 63.21 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 15.3 t80 -127.89 -43.64 1.51 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 110.932 -179.936 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.57 HG13 ' CD2' ' A' ' 8' ' ' PHE . 7.8 mm -48.95 -39.59 11.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 109.355 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.416 HD21 ' N ' ' A' ' 13' ' ' LEU . 1.8 pt? . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 0.0 109.326 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.5 t . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 109.983 -0.377 . . . . 0.0 109.983 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.406 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 0.2 OUTLIER -67.07 -45.19 78.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.16 . . . . 0.0 109.271 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' PHE . . . . . 0.483 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.0 t80 -78.39 -33.1 49.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.584 1.178 . . . . 0.0 111.015 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . 0.567 ' CE2' HG12 ' A' ' 12' ' ' ILE . 39.4 t80 -64.42 -49.05 73.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.981 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.96 -19.9 60.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 110.246 -179.949 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -62.88 -15.74 56.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.33 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 18.8 t80 -125.9 -43.27 1.85 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 111.07 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.567 HG12 ' CE2' ' A' ' 8' ' ' PHE . 1.4 mp -50.37 -41.45 19.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.11 . . . . 0.0 109.285 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.418 HD23 ' N ' ' A' ' 13' ' ' LEU . 1.6 pt? . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.113 . . . . 0.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 2.4 ttm -134.18 153.95 51.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 110.959 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 1.3 ttm-85 -154.95 -57.86 0.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 110.312 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -109.22 112.69 24.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -161.36 -54.29 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.512 1.133 . . . . 0.0 109.999 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.74 -45.08 72.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 1.14 . . . . 0.0 109.263 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.476 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.4 t80 -79.3 -36.16 40.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 111.008 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . 0.571 ' CD2' HG13 ' A' ' 12' ' ' ILE . 51.7 t80 -59.81 -49.0 79.43 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 110.989 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -78.02 -19.89 53.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.326 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -65.75 -15.89 63.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 109.26 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 18.2 t80 -127.54 -43.75 1.57 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 1.134 . . . . 0.0 111.014 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.571 HG13 ' CD2' ' A' ' 8' ' ' PHE . 6.9 mm -48.95 -40.06 12.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.564 1.165 . . . . 0.0 109.276 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.413 HD23 ' N ' ' A' ' 13' ' ' LEU . 1.8 pt? -48.88 -28.43 3.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.154 . . . . 0.0 109.308 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -86.66 119.06 26.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.128 . . . . 0.0 110.295 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.7 mtp180 -60.81 -52.49 64.87 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.552 1.158 . . . . 0.0 110.303 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.38 151.13 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 109.267 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 109.317 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.241 -0.281 . . . . 0.0 110.241 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -153.18 115.2 4.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.958 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -107.47 -57.61 2.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 110.357 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.4 HD13 ' CD1' ' A' ' 7' ' ' PHE . 0.6 OUTLIER -97.52 102.38 14.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 109.293 179.91 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -149.81 -52.57 0.15 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.482 1.114 . . . . 0.0 109.997 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -75.59 -44.98 40.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.512 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.9 t80 -81.11 -24.1 37.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 111.013 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . 0.57 ' CD2' HG13 ' A' ' 12' ' ' ILE . 53.3 t80 -72.88 -48.97 32.75 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 110.969 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.56 -19.98 57.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 110.302 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.5 -16.01 63.24 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 14.0 t80 -127.94 -43.62 1.51 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.559 1.162 . . . . 0.0 110.992 -179.923 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.57 HG13 ' CD2' ' A' ' 8' ' ' PHE . 9.2 mm -48.91 -39.54 11.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 109.284 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.414 HD22 ' N ' ' A' ' 13' ' ' LEU . 1.8 pt? -48.9 -28.85 4.09 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.564 1.165 . . . . 0.0 109.257 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -80.79 146.05 31.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 0.0 110.296 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -55.09 -44.44 74.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.412 1.07 . . . . 0.0 110.265 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.487 ' CE ' ' N ' ' A' ' 16' ' ' LYS . 4.6 mmpt? -40.39 123.12 1.71 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.353 179.94 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.3 mmtp . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 -179.971 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.276 -0.268 . . . . 0.0 110.276 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -132.95 166.49 22.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.981 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 14.5 mtp180 -72.46 -56.26 5.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 110.295 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -103.33 101.58 11.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.34 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 78.1 p -152.15 -51.11 0.11 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.449 1.093 . . . . 0.0 110.019 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.404 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 1.4 tmtm? -77.56 -44.99 26.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 0.0 109.335 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.513 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.9 t80 -81.18 -23.89 37.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 111.044 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . 0.558 ' CD2' HG13 ' A' ' 12' ' ' ILE . 53.3 t80 -73.03 -49.03 31.11 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.463 1.102 . . . . 0.0 111.021 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -76.47 -19.98 57.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.439 1.087 . . . . 0.0 110.296 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -65.63 -15.85 63.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 109.275 -179.9 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . 0.408 ' CD1' ' C ' ' A' ' 11' ' ' PHE . 1.5 t80 -127.94 -43.59 1.51 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.13 . . . . 0.0 111.023 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.558 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.0 mm -48.97 -39.52 11.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.414 HD21 ' N ' ' A' ' 13' ' ' LEU . 1.8 pt? -49.0 -28.72 4.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.571 1.17 . . . . 0.0 109.271 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -88.6 99.43 12.31 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.49 1.119 . . . . 0.0 110.287 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.401 ' O ' ' C ' ' A' ' 16' ' ' LYS . 1.5 mmp_? -59.21 -49.78 76.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.549 1.156 . . . . 0.0 110.268 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 15' ' ' ARG . 0.0 OUTLIER -40.3 134.38 1.66 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.25 180.0 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.489 1.118 . . . . 0.0 109.266 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.309 -0.256 . . . . 0.0 110.309 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 3.3 mtt -144.43 134.4 23.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.947 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 2.7 ttp180 -53.85 -55.87 22.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 110.313 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -100.92 109.77 21.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -163.87 -55.73 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.528 1.143 . . . . 0.0 109.984 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 4.2 tptm -70.74 -45.03 65.6 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 109.301 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.502 ' C ' ' CD1' ' A' ' 7' ' ' PHE . 1.9 t80 -77.01 -24.08 52.17 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 0.0 110.96 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . 0.561 ' CD2' HG13 ' A' ' 12' ' ' ILE . 40.5 t80 -70.39 -49.1 52.57 Favored 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.496 1.122 . . . . 0.0 111.039 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -75.93 -20.02 58.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 110.262 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.01 -15.87 62.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.338 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 4.3 t80 -127.16 -43.99 1.62 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.991 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.561 HG13 ' CD2' ' A' ' 8' ' ' PHE . 2.2 mm -48.89 -40.34 12.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.56 1.162 . . . . 0.0 109.294 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.419 HD23 ' N ' ' A' ' 13' ' ' LEU . 1.7 pt? -48.95 -28.11 3.61 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 51.76 176.26 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.114 . . . . 0.0 110.286 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.404 ' O ' ' C ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -58.5 -54.65 44.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 110.35 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 15' ' ' ARG . 0.0 OUTLIER -40.4 136.73 1.21 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.435 1.084 . . . . 0.0 109.305 179.974 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 5.4 mmmt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.257 -179.967 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 2.5 mmt -100.05 102.63 14.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 111.013 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -87.21 -54.02 4.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 110.266 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.562 HD11 ' CD1' ' A' ' 7' ' ' PHE . 0.5 OUTLIER -96.06 103.04 14.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.385 1.053 . . . . 0.0 109.339 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -144.39 -58.29 0.37 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 110.035 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.402 ' O ' ' CG ' ' A' ' 10' ' ' ASP . 0.0 OUTLIER -69.32 -45.04 70.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.562 ' CD1' HD11 ' A' ' 4' ' ' LEU . 2.2 t80 -78.18 -26.31 47.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.15 . . . . 0.0 110.98 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . 0.566 ' CD2' HG13 ' A' ' 12' ' ' ILE . 37.2 t80 -73.14 -49.07 30.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 110.975 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.33 -19.94 52.44 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 110.306 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.402 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 5.8 m-20 -65.5 -15.89 63.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.36 179.944 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 9.0 t80 -127.69 -43.78 1.54 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 111.03 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.566 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.2 mm -48.93 -39.81 11.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.243 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.41 ' N ' HD23 ' A' ' 13' ' ' LEU . 1.8 pt? -49.01 -28.69 4.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 109.24 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 41.5 mt-30 -96.81 89.82 5.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.428 1.08 . . . . 0.0 110.243 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.08 -27.9 61.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 110.275 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.52 117.28 0.79 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.258 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 12.2 mmtm . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.384 179.945 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.253 -0.277 . . . . 0.0 110.253 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -150.1 156.6 41.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.438 1.086 . . . . 0.0 110.991 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 1.4 ttm-85 -77.02 -54.15 6.91 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.394 1.059 . . . . 0.0 110.351 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.563 HD13 ' CD1' ' A' ' 7' ' ' PHE . 0.5 OUTLIER -94.93 103.44 15.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.103 . . . . 0.0 109.381 179.915 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -144.12 -58.81 0.39 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 0.0 109.957 -179.915 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.445 ' NZ ' ' OD2' ' A' ' 10' ' ' ASP . 0.0 OUTLIER -67.43 -45.05 77.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.283 -179.938 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.563 ' CD1' HD13 ' A' ' 4' ' ' LEU . 2.1 t80 -79.75 -25.74 40.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 110.971 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . 0.562 ' CD2' HG13 ' A' ' 12' ' ' ILE . 41.7 t80 -73.11 -49.09 30.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 110.945 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 2.4 mtm180 -78.03 -19.96 53.36 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 110.276 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.445 ' OD2' ' NZ ' ' A' ' 6' ' ' LYS . 1.7 m-20 -65.41 -15.82 62.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.288 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 11.0 t80 -127.31 -43.99 1.59 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 111.052 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.562 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.0 mm -48.93 -40.28 12.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.312 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.411 ' N ' HD22 ' A' ' 13' ' ' LEU . 1.7 pt? -48.89 -28.22 3.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.292 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 23.7 tt0 -71.17 126.66 30.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.113 . . . . 0.0 110.277 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 6.3 mmp_? -72.08 -53.35 13.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 110.247 -179.937 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.33 121.3 1.36 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.446 1.091 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 4.3 mmmt . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.442 1.089 . . . . 0.0 109.245 -179.998 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 19.1 tt0 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.233 -0.284 . . . . 0.0 110.233 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -135.07 160.48 38.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 111.007 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 4.8 ttm180 -113.5 -53.32 2.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.411 1.07 . . . . 0.0 110.324 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -100.76 109.79 21.83 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.51 1.132 . . . . 0.0 109.294 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -160.21 -53.59 0.05 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.974 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.407 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -70.71 -45.11 65.56 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 109.367 179.946 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.478 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.3 t80 -77.48 -35.09 54.04 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.511 1.132 . . . . 0.0 110.964 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . 0.56 ' CE2' HG13 ' A' ' 12' ' ' ILE . 51.2 t80 -57.93 -49.04 78.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 110.958 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.65 -19.81 54.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.397 1.06 . . . . 0.0 110.309 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.9 t70 -65.11 -15.74 62.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.092 . . . . 0.0 109.351 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 13.4 t80 -126.31 -44.39 1.73 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.431 1.082 . . . . 0.0 110.957 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.56 HG13 ' CE2' ' A' ' 8' ' ' PHE . 7.8 mm -48.95 -41.51 13.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.56 1.163 . . . . 0.0 109.318 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.417 HD21 ' N ' ' A' ' 13' ' ' LEU . 1.6 pt? -48.84 -27.25 2.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 25.1 mt-30 -91.67 113.69 26.02 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.512 1.133 . . . . 0.0 110.304 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 14.4 mmm180 -53.33 -52.14 60.15 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.113 . . . . 0.0 110.342 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.42 122.55 1.61 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.278 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 109.329 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . 0.448 ' N ' ' O ' ' A' ' 4' ' ' LEU . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.322 -0.251 . . . . 0.0 110.322 . . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER 64.21 -88.88 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.995 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 12.5 ttp180 -52.72 -53.77 43.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.287 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.448 ' O ' ' N ' ' A' ' 1' ' ' GLU . 0.2 OUTLIER -98.31 108.14 20.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.311 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 60.5 p -159.81 -50.08 0.05 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.124 . . . . 0.0 109.983 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -77.17 -45.09 27.84 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.51 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.7 t80 -77.28 -22.59 51.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 111.024 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . 0.557 ' CD2' HG13 ' A' ' 12' ' ' ILE . 43.0 t80 -71.19 -48.84 49.21 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.459 1.099 . . . . 0.0 110.997 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.19 -19.98 52.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 110.314 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 19.1 m-20 -65.58 -15.92 63.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.561 1.163 . . . . 0.0 109.296 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 13.6 t80 -127.64 -43.75 1.55 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 111.028 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.557 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.2 mm -48.87 -39.95 11.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.557 1.161 . . . . 0.0 109.311 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.415 HD21 ' N ' ' A' ' 13' ' ' LEU . 1.8 pt? -48.93 -28.58 3.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.299 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 8.2 mt-30 -87.44 147.3 25.47 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.437 1.086 . . . . 0.0 110.319 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -53.35 -38.33 63.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 0.0 110.286 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.489 ' CE ' ' N ' ' A' ' 16' ' ' LYS . 4.6 mmpt? -40.47 127.69 2.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.442 1.088 . . . . 0.0 109.34 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.546 1.154 . . . . 0.0 109.298 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.326 -0.25 . . . . 0.0 110.326 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 8.2 mtt -155.43 166.39 33.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.439 1.087 . . . . 0.0 111.01 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 29.1 mtm180 -121.47 146.62 46.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 0.0 110.259 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 71.61 109.94 0.06 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.474 1.109 . . . . 0.0 109.257 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 76.1 p -153.97 -53.66 0.1 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.501 1.125 . . . . 0.0 110.02 179.941 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -72.15 -45.12 61.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 109.237 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.481 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.1 t80 -79.03 -34.19 44.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 111.026 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . 0.551 ' CD2' HG13 ' A' ' 12' ' ' ILE . 50.7 t80 -62.19 -49.07 77.27 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.13 . . . . 0.0 111.022 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 4.3 mtm180 -77.57 -19.97 54.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 110.226 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -65.66 -15.98 63.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.252 -179.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.6 t80 -128.26 -43.36 1.47 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.55 1.156 . . . . 0.0 110.972 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.551 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.9 mm -49.02 -39.06 11.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 109.285 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.414 HD22 ' N ' ' A' ' 13' ' ' LEU . 1.8 pt? -49.13 -28.93 4.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 109.333 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 26.6 mm-40 -89.45 128.7 35.99 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.146 . . . . 0.0 110.299 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 22.1 mmm-85 -55.16 -53.68 52.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.11 . . . . 0.0 110.327 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.39 101.43 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 3.1 mp0 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.333 -0.247 . . . . 0.0 110.333 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -53.63 -34.54 58.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 110.985 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 13.3 mtp180 -60.46 -56.11 25.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.479 1.112 . . . . 0.0 110.362 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -129.38 109.19 10.88 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.44 1.088 . . . . 0.0 109.314 179.903 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.2 t -158.89 -52.34 0.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.102 . . . . 0.0 110.049 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.402 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 1.2 tmtm? -73.22 -44.98 58.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.495 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.8 t80 -80.1 -31.14 39.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.583 1.177 . . . . 0.0 111.01 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . 0.571 ' CD2' HG13 ' A' ' 12' ' ' ILE . 57.4 t80 -61.88 -49.09 77.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 110.998 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.21 -19.86 49.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.132 . . . . 0.0 110.305 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -65.47 -15.75 62.96 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.102 . . . . 0.0 109.315 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . 0.438 ' O ' ' CG ' ' A' ' 14' ' ' GLN . 26.5 t80 -127.58 -43.88 1.55 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.44 1.088 . . . . 0.0 111.073 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.571 HG13 ' CD2' ' A' ' 8' ' ' PHE . 4.5 mm -48.93 -37.46 9.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.487 1.117 . . . . 0.0 109.328 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.9 pt? -48.62 -42.81 35.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.438 1.086 . . . . 0.0 109.309 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.438 ' CG ' ' O ' ' A' ' 11' ' ' PHE . 18.4 pt20 -92.32 136.0 33.56 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.446 1.091 . . . . 0.0 110.23 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -73.76 -43.01 60.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 110.257 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.491 ' CE ' ' N ' ' A' ' 16' ' ' LYS . 4.6 mmpt? -40.4 147.74 0.1 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 5.0 tptt . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 179.996 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 5.3 mtt -143.22 141.83 31.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 110.977 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 9.4 ttp85 -60.29 -59.15 5.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 110.28 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -110.18 103.92 12.68 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.457 1.098 . . . . 0.0 109.328 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -155.45 -54.4 0.09 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.148 . . . . 0.0 109.985 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.14 -44.99 64.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.602 1.189 . . . . 0.0 109.304 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 3.2 t80 -78.41 -25.92 46.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 110.976 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . 0.567 ' CE2' HG13 ' A' ' 12' ' ' ILE . 46.4 t80 -72.86 -49.0 32.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.12 . . . . 0.0 111.014 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.31 -19.93 57.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 110.351 179.933 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.2 t70 -65.46 -16.0 63.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.311 179.936 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 11.7 t80 -127.71 -43.73 1.54 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 110.953 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.567 HG13 ' CE2' ' A' ' 8' ' ' PHE . 12.5 mm -48.92 -39.74 11.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.414 HD21 ' N ' ' A' ' 13' ' ' LEU . 1.8 pt? -48.95 -28.51 3.91 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.435 1.085 . . . . 0.0 109.321 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 8.5 tt0 -71.29 114.5 9.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.296 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.1 mtt180 -72.62 -44.76 61.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 110.285 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.4 ' NZ ' ' HA ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -39.92 131.43 1.92 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.15 . . . . 0.0 109.327 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.306 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.314 -0.254 . . . . 0.0 110.314 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 37.1 mtt -89.99 -37.74 14.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.152 . . . . 0.0 111.006 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER 178.39 -58.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 110.291 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -101.08 110.07 22.05 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.465 1.103 . . . . 0.0 109.313 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.4 t -162.51 -52.73 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 0.0 109.965 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.406 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 1.4 tmtm? -71.31 -45.13 63.75 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.538 1.149 . . . . 0.0 109.27 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.498 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.7 t80 -78.13 -29.99 49.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 110.994 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . 0.559 ' CD2' HG13 ' A' ' 12' ' ' ILE . 48.6 t80 -63.02 -47.07 84.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 111.053 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.7 -19.74 48.19 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 26.1 t0 -65.68 -15.81 63.15 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.523 1.14 . . . . 0.0 109.301 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . 0.419 ' CD1' ' C ' ' A' ' 11' ' ' PHE . 1.6 t80 -127.09 -44.0 1.63 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 0.0 111.055 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.559 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.2 mm -48.94 -40.49 12.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 109.315 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.416 HD21 ' N ' ' A' ' 13' ' ' LEU . 1.7 pt? -48.96 -27.98 3.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.9 mm-40 -75.83 138.49 41.17 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.452 1.095 . . . . 0.0 110.312 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.417 ' O ' ' N ' ' A' ' 17' ' ' LYS . 7.5 mmp_? -65.6 -40.78 93.03 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.511 1.132 . . . . 0.0 110.298 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.409 ' C ' ' O ' ' A' ' 15' ' ' ARG . 0.0 OUTLIER -40.08 99.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.443 1.09 . . . . 0.0 109.352 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.417 ' N ' ' O ' ' A' ' 15' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 -179.932 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 110.294 -0.261 . . . . 0.0 110.294 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 4.6 mtt -94.77 -35.82 11.95 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 110.998 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 3.6 ttm180 -171.74 -59.94 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.129 . . . . 0.0 110.301 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.561 HD12 ' CD1' ' A' ' 7' ' ' PHE . 0.4 OUTLIER -96.72 103.72 15.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.264 -179.997 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.5 t -145.29 -58.37 0.34 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.437 1.086 . . . . 0.0 109.99 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.416 ' CE ' ' OD2' ' A' ' 10' ' ' ASP . 0.0 OUTLIER -68.4 -45.11 73.54 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.434 1.084 . . . . 0.0 109.249 -179.939 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.561 ' CD1' HD12 ' A' ' 4' ' ' LEU . 2.2 t80 -78.29 -26.5 47.05 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.1 . . . . 0.0 110.977 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . 0.561 ' CE2' HG13 ' A' ' 12' ' ' ILE . 35.7 t80 -73.01 -49.02 31.25 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.125 . . . . 0.0 111.039 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.94 -19.81 53.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 110.29 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.416 ' OD2' ' CE ' ' A' ' 6' ' ' LYS . 0.8 OUTLIER -65.45 -15.86 63.05 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 22.6 t80 -126.9 -44.12 1.65 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.438 1.086 . . . . 0.0 111.023 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.561 HG13 ' CE2' ' A' ' 8' ' ' PHE . 12.3 mm -48.86 -40.8 12.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.334 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.412 HD22 ' N ' ' A' ' 13' ' ' LEU . 1.7 pt? -48.91 -27.73 3.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.611 1.195 . . . . 0.0 109.333 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -78.77 148.07 33.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.574 1.171 . . . . 0.0 110.279 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -57.44 -46.9 83.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.099 . . . . 0.0 110.334 179.954 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 15' ' ' ARG . 0.0 OUTLIER -39.93 135.24 1.33 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 25.3 mmtm . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.567 1.167 . . . . 0.0 109.337 179.986 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 4.8 tt0 . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 110.262 -0.274 . . . . 0.0 110.262 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -158.35 160.19 36.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 111.005 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 14.6 mtt-85 -134.57 -58.24 0.83 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.352 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -125.17 105.29 9.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.364 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.9 t -150.53 -54.65 0.15 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.098 . . . . 0.0 109.947 -179.921 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.407 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 0.2 OUTLIER -71.41 -44.94 63.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 -179.959 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.486 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.0 t80 -80.75 -33.16 35.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.152 . . . . 0.0 111.031 179.929 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . 0.556 ' CE2' HD13 ' A' ' 12' ' ' ILE . 61.9 t80 -59.25 -48.57 81.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 111.021 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.66 -21.31 44.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.303 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.421 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 23.8 t70 -60.57 -15.97 33.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.237 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . 0.533 ' CD1' ' C ' ' A' ' 11' ' ' PHE . 0.8 OUTLIER -116.96 -38.68 3.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 110.963 -179.93 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.556 HD13 ' CE2' ' A' ' 8' ' ' PHE . 0.0 OUTLIER -49.31 -46.99 19.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.346 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.421 ' CD2' ' O ' ' A' ' 10' ' ' ASP . 2.2 pt? -48.69 -30.09 5.13 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 54.09 170.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.157 . . . . 0.0 110.309 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.403 ' O ' ' C ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -66.65 -57.01 8.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 110.267 -179.971 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 15' ' ' ARG . 0.1 OUTLIER -40.29 115.09 0.51 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 27.2 mmtt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.335 179.951 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 39.4 mt-10 . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.372 -0.233 . . . . 0.0 110.372 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -138.36 127.61 24.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.966 -179.937 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 21.2 mtp85 -61.01 -57.24 13.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 110.301 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.455 HD13 ' CD1' ' A' ' 7' ' ' PHE . 0.2 OUTLIER -105.57 106.62 17.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.577 1.173 . . . . 0.0 109.355 179.95 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 78.1 p -149.2 -56.93 0.2 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.493 1.12 . . . . 0.0 110.005 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.407 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -68.47 -45.23 72.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.46 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.9 t80 -77.05 -39.13 51.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.127 . . . . 0.0 111.001 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . 0.571 ' CD2' HG13 ' A' ' 12' ' ' ILE . 45.4 t80 -55.32 -44.07 75.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 0.0 111.048 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.16 -19.7 42.86 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.467 1.104 . . . . 0.0 110.329 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -65.18 -15.77 62.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.328 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 7.1 t80 -126.73 -44.45 1.66 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 111.045 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.571 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.2 mm -48.72 -41.1 12.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.42 HD21 ' N ' ' A' ' 13' ' ' LEU . 1.7 pt? -48.84 -27.68 3.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 109.292 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -77.81 150.6 34.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 110.247 -179.915 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.408 ' O ' ' C ' ' A' ' 16' ' ' LYS . 17.2 mmm180 -73.16 -48.28 36.74 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 110.232 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 15' ' ' ARG . 0.0 OUTLIER -40.03 131.85 1.92 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.56 1.163 . . . . 0.0 109.284 -179.962 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 10.7 mmtm . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 109.338 -179.958 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.327 -0.249 . . . . 0.0 110.327 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -150.09 124.35 9.51 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.47 1.106 . . . . 0.0 111.012 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 14.2 mtt180 -43.48 -67.52 0.27 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.557 1.161 . . . . 0.0 110.337 179.953 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -109.8 108.71 19.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.149 . . . . 0.0 109.261 -179.948 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -162.83 -52.72 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.547 1.155 . . . . 0.0 109.966 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 1.4 tmtm? -71.54 -45.18 63.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.12 . . . . 0.0 109.262 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.507 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.9 t80 -77.35 -24.8 50.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 111.0 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . 0.496 ' O ' ' CG1' ' A' ' 12' ' ' ILE . 32.4 t80 -73.06 -40.31 65.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 111.006 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.98 -20.01 31.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.327 179.938 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 24.7 t70 -78.17 -16.38 57.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.339 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.5 t80 -115.12 -18.01 11.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 111.041 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.496 ' CG1' ' O ' ' A' ' 8' ' ' PHE . 2.7 mm -83.1 -42.69 18.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.267 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.42 HD21 ' N ' ' A' ' 13' ' ' LEU . 1.6 pt? -48.84 -26.09 2.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.366 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 5.2 mm100 -85.18 105.94 16.25 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.534 1.146 . . . . 0.0 110.276 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -68.56 -35.18 77.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.446 1.091 . . . . 0.0 110.254 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.408 ' HA ' ' NZ ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -40.06 132.01 1.92 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.141 . . . . 0.0 109.347 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 21.5 mmtt . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.337 -179.989 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 110.306 -0.257 . . . . 0.0 110.306 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -143.32 148.28 36.06 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.981 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 2.9 ttm180 -41.68 -53.68 3.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 1.166 . . . . 0.0 110.298 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -101.36 108.95 20.71 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.293 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -160.57 -54.12 0.05 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 110.004 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.33 -45.08 70.33 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.489 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.8 t80 -78.09 -30.72 49.74 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 110.975 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . 0.571 ' CE2' HG12 ' A' ' 12' ' ' ILE . 38.4 t80 -67.35 -49.08 65.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.981 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.02 -19.93 61.1 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.496 1.122 . . . . 0.0 110.296 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -62.25 -15.82 49.65 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.518 1.136 . . . . 0.0 109.31 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 7.9 t80 -126.22 -43.86 1.77 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 111.017 -179.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.571 HG12 ' CE2' ' A' ' 8' ' ' PHE . 1.4 mp -49.72 -41.24 16.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 0.0 109.271 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.422 HD22 ' N ' ' A' ' 13' ' ' LEU . 1.6 pt? -48.84 -27.23 2.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.145 . . . . 0.0 109.326 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER 57.61 159.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 1.109 . . . . 0.0 110.264 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.8 mmp_? -57.03 -54.65 44.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 110.296 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -40.38 136.19 1.32 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 109.254 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.465 1.103 . . . . 0.0 109.233 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 110.333 -0.247 . . . . 0.0 110.333 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 5.2 mtm -135.26 102.49 5.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.429 1.08 . . . . 0.0 110.975 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 16.0 mtp180 -91.83 -56.38 3.11 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 0.0 110.344 179.952 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -107.37 107.88 18.98 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.6 p -158.56 -53.71 0.07 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.095 . . . . 0.0 110.014 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.406 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 1.3 tmtm? -71.07 -44.97 64.65 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.455 1.097 . . . . 0.0 109.3 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.484 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.0 t80 -77.87 -32.95 52.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.112 . . . . 0.0 111.002 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . 0.567 ' CE2' HG12 ' A' ' 12' ' ' ILE . 40.3 t80 -64.46 -49.09 72.78 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.467 1.104 . . . . 0.0 111.013 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.73 -19.89 60.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 110.285 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 47.7 t0 -62.74 -15.76 54.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.152 . . . . 0.0 109.314 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 28.4 t80 -126.53 -42.88 1.78 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 110.975 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.567 HG12 ' CE2' ' A' ' 8' ' ' PHE . 1.4 mp -50.55 -40.77 19.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.379 1.049 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.419 HD23 ' N ' ' A' ' 13' ' ' LEU . 1.7 pt? -48.82 -27.7 3.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.245 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 50.59 178.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 110.346 -179.934 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.3 mmp_? -54.85 -54.84 37.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 110.331 -179.927 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.47 141.29 0.55 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 109.343 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.4 tptp . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.259 -179.928 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 20.7 pt-20 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.307 -0.257 . . . . 0.0 110.307 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -114.64 -36.37 4.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 110.994 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 11.0 mtp180 -72.54 -58.92 3.0 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.436 1.085 . . . . 0.0 110.352 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.431 HD11 ' CD1' ' A' ' 7' ' ' PHE . 0.4 OUTLIER -88.11 104.09 16.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.139 . . . . 0.0 109.326 179.952 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 78.1 p -148.4 -53.97 0.19 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 0.0 110.025 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 1.5 tmtm? -72.92 -45.04 60.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.461 1.101 . . . . 0.0 109.285 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.485 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.1 t80 -79.38 -32.65 43.14 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.508 1.13 . . . . 0.0 111.005 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . 0.57 ' CD2' HG13 ' A' ' 12' ' ' ILE . 51.7 t80 -63.46 -48.95 75.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 110.961 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.94 -19.94 56.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.579 1.174 . . . . 0.0 110.26 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.6 t0 -65.63 -15.91 63.21 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 15.3 t80 -127.89 -43.64 1.51 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 110.932 -179.936 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.57 HG13 ' CD2' ' A' ' 8' ' ' PHE . 7.8 mm -48.95 -39.59 11.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 109.355 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.416 HD21 ' N ' ' A' ' 13' ' ' LEU . 1.8 pt? -48.96 -28.7 4.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 0.0 109.326 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -100.33 126.87 46.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.429 1.081 . . . . 0.0 110.359 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -73.92 -52.59 12.41 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 0.0 110.34 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -40.41 155.37 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.122 . . . . 0.0 109.275 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 4.2 mmtt . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.412 1.07 . . . . 0.0 109.259 -179.981 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.287 -0.264 . . . . 0.0 110.287 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -119.47 128.73 54.27 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.512 1.133 . . . . 0.0 111.028 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -79.62 -57.17 3.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 110.341 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -106.58 105.73 15.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 109.245 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.5 t -152.15 -57.44 0.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.983 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.406 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 0.2 OUTLIER -67.07 -45.19 78.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.16 . . . . 0.0 109.271 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.483 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.0 t80 -78.39 -33.1 49.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.584 1.178 . . . . 0.0 111.015 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . 0.567 ' CE2' HG12 ' A' ' 12' ' ' ILE . 39.4 t80 -64.42 -49.05 73.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.981 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.96 -19.9 60.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 110.246 -179.949 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -62.88 -15.74 56.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.33 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 18.8 t80 -125.9 -43.27 1.85 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 111.07 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.567 HG12 ' CE2' ' A' ' 8' ' ' PHE . 1.4 mp -50.37 -41.45 19.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.11 . . . . 0.0 109.285 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.418 HD23 ' N ' ' A' ' 13' ' ' LEU . 1.6 pt? -48.85 -27.23 2.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.113 . . . . 0.0 109.305 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 8.5 mt-30 -122.69 104.57 9.41 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.482 1.114 . . . . 0.0 110.299 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -70.08 -31.98 69.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 110.284 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.48 -76.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.582 1.176 . . . . 0.0 109.271 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.5 tppt? . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.317 -179.95 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.999 -0.371 . . . . 0.0 109.999 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.74 -45.08 72.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 1.14 . . . . 0.0 109.263 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' PHE . . . . . 0.476 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.4 t80 -79.3 -36.16 40.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 111.008 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' PHE . . . . . 0.57 ' CD2' HG13 ' A' ' 12' ' ' ILE . 51.7 t80 -59.81 -49.0 79.43 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 110.989 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.653 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.3 OUTLIER -78.02 -19.89 53.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.326 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -65.75 -15.89 63.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 109.26 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 18.2 t80 -127.54 -43.75 1.57 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 1.134 . . . . 0.0 111.014 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.57 HG13 ' CD2' ' A' ' 8' ' ' PHE . 6.9 mm -48.95 -40.06 12.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.564 1.165 . . . . 0.0 109.276 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.653 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.154 . . . . 0.0 109.308 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.997 -0.372 . . . . 0.0 109.997 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -75.59 -44.98 40.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 7' ' ' PHE . . . . . 0.512 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.9 t80 -81.11 -24.1 37.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 111.013 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' PHE . . . . . 0.57 ' CD2' HG13 ' A' ' 12' ' ' ILE . 53.3 t80 -72.88 -48.97 32.75 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 110.969 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.644 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -76.56 -19.98 57.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 110.302 179.973 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.5 -16.01 63.24 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 14.0 t80 -127.94 -43.62 1.51 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.559 1.162 . . . . 0.0 110.992 -179.923 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.57 HG13 ' CD2' ' A' ' 8' ' ' PHE . 9.2 mm -48.91 -39.54 11.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 109.284 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.644 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.564 1.165 . . . . 0.0 109.257 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 78.1 p . . . . . 0 N--CA 1.451 -0.377 0 N-CA-C 110.019 -0.363 . . . . 0.0 110.019 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.404 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 1.4 tmtm? -77.56 -44.99 26.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 0.0 109.335 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' PHE . . . . . 0.513 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.9 t80 -81.18 -23.89 37.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 111.044 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' PHE . . . . . 0.558 ' CD2' HG13 ' A' ' 12' ' ' ILE . 53.3 t80 -73.03 -49.03 31.11 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.463 1.102 . . . . 0.0 111.021 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.645 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.1 OUTLIER -76.47 -19.98 57.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.439 1.087 . . . . 0.0 110.296 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -65.63 -15.85 63.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 109.275 -179.9 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.408 ' CD1' ' C ' ' A' ' 11' ' ' PHE . 1.5 t80 -127.94 -43.59 1.51 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.13 . . . . 0.0 111.023 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.558 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.0 mm -48.97 -39.52 11.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.645 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.571 1.17 . . . . 0.0 109.271 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.984 -0.376 . . . . 0.0 109.984 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 4.2 tptm -70.74 -45.03 65.6 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 109.301 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' PHE . . . . . 0.502 ' C ' ' CD1' ' A' ' 7' ' ' PHE . 1.9 t80 -77.01 -24.08 52.17 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 0.0 110.96 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' PHE . . . . . 0.562 ' CD2' HG13 ' A' ' 12' ' ' ILE . 40.5 t80 -70.39 -49.1 52.57 Favored 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.496 1.122 . . . . 0.0 111.039 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.668 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.9 OUTLIER -75.93 -20.02 58.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 110.262 179.99 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.01 -15.87 62.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.338 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 4.3 t80 -127.16 -43.99 1.62 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.991 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.562 HG13 ' CD2' ' A' ' 8' ' ' PHE . 2.2 mm -48.89 -40.34 12.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.56 1.162 . . . . 0.0 109.294 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.668 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.7 pt? . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.035 -0.357 . . . . 0.0 110.035 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.402 ' O ' ' CG ' ' A' ' 10' ' ' ASP . 0.0 OUTLIER -69.32 -45.04 70.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 7' ' ' PHE . . . . . 0.512 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.2 t80 -78.18 -26.31 47.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.15 . . . . 0.0 110.98 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' PHE . . . . . 0.567 ' CD2' HG13 ' A' ' 12' ' ' ILE . 37.2 t80 -73.14 -49.07 30.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 110.975 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.652 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -78.33 -19.94 52.44 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 110.306 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.402 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 5.8 m-20 -65.5 -15.89 63.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.36 179.944 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 9.0 t80 -127.69 -43.78 1.54 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 111.03 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.567 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.2 mm -48.93 -39.81 11.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.243 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.652 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 109.24 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.957 -0.386 . . . . 0.0 109.957 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.404 ' O ' ' CG ' ' A' ' 10' ' ' ASP . 0.0 OUTLIER -67.43 -45.05 77.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.283 -179.938 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 7' ' ' PHE . . . . . 0.513 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.1 t80 -79.75 -25.74 40.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 110.971 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' PHE . . . . . 0.562 ' CD2' HG13 ' A' ' 12' ' ' ILE . 41.7 t80 -73.11 -49.09 30.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 110.945 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.662 ' O ' HD22 ' A' ' 13' ' ' LEU . 2.4 mtm180 -78.03 -19.96 53.36 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 110.276 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.404 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 1.7 m-20 -65.41 -15.82 62.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.288 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 11.0 t80 -127.31 -43.99 1.59 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 111.052 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.562 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.0 mm -48.93 -40.28 12.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.312 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.662 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.7 pt? . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.292 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.974 -0.38 . . . . 0.0 109.974 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.407 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -70.71 -45.11 65.56 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 109.367 179.946 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 7' ' ' PHE . . . . . 0.478 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.3 t80 -77.48 -35.09 54.04 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.511 1.132 . . . . 0.0 110.964 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' PHE . . . . . 0.56 ' CE2' HG13 ' A' ' 12' ' ' ILE . 51.2 t80 -57.93 -49.04 78.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 110.958 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.689 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -77.65 -19.81 54.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.397 1.06 . . . . 0.0 110.309 -179.99 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.9 t70 -65.11 -15.74 62.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.092 . . . . 0.0 109.351 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 13.4 t80 -126.31 -44.39 1.73 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.431 1.082 . . . . 0.0 110.957 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.56 HG13 ' CE2' ' A' ' 8' ' ' PHE . 7.8 mm -48.95 -41.51 13.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.56 1.163 . . . . 0.0 109.318 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.689 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.6 pt? . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 60.5 p . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.983 -0.377 . . . . 0.0 109.983 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -77.17 -45.09 27.84 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 7' ' ' PHE . . . . . 0.51 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.7 t80 -77.28 -22.59 51.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 111.024 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' PHE . . . . . 0.558 ' CD2' HG13 ' A' ' 12' ' ' ILE . 43.0 t80 -71.19 -48.84 49.21 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.459 1.099 . . . . 0.0 110.997 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.653 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -78.19 -19.98 52.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 110.314 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 19.1 m-20 -65.58 -15.92 63.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.561 1.163 . . . . 0.0 109.296 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 13.6 t80 -127.64 -43.75 1.55 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 111.028 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.558 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.2 mm -48.87 -39.95 11.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.557 1.161 . . . . 0.0 109.311 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.653 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.299 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 76.1 p . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.02 -0.363 . . . . 0.0 110.02 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -72.15 -45.12 61.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 109.237 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 7' ' ' PHE . . . . . 0.481 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.1 t80 -79.03 -34.19 44.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 111.026 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' PHE . . . . . 0.552 ' CD2' HG13 ' A' ' 12' ' ' ILE . 50.7 t80 -62.19 -49.07 77.27 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.13 . . . . 0.0 111.022 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.641 ' O ' HD22 ' A' ' 13' ' ' LEU . 4.3 mtm180 -77.57 -19.97 54.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 110.226 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -65.66 -15.98 63.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.252 -179.949 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.6 t80 -128.26 -43.36 1.47 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.55 1.156 . . . . 0.0 110.972 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.552 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.9 mm -49.02 -39.06 11.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 109.285 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.641 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 109.333 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.2 t . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.049 -0.352 . . . . 0.0 110.049 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.402 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 1.2 tmtm? -73.22 -44.98 58.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' PHE . . . . . 0.495 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.8 t80 -80.1 -31.14 39.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.583 1.177 . . . . 0.0 111.01 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' PHE . . . . . 0.57 ' CD2' HG13 ' A' ' 12' ' ' ILE . 57.4 t80 -61.88 -49.09 77.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 110.998 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.658 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -79.21 -19.86 49.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.132 . . . . 0.0 110.305 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -65.47 -15.75 62.96 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.102 . . . . 0.0 109.315 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 26.5 t80 -127.58 -43.88 1.55 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.44 1.088 . . . . 0.0 111.073 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.57 HG13 ' CD2' ' A' ' 8' ' ' PHE . 4.5 mm -48.93 -37.46 9.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.487 1.117 . . . . 0.0 109.328 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.658 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.9 pt? . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.438 1.086 . . . . 0.0 109.309 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.985 -0.376 . . . . 0.0 109.985 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.14 -44.99 64.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.602 1.189 . . . . 0.0 109.304 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 3.2 t80 -78.41 -25.92 46.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 110.976 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' PHE . . . . . 0.567 ' CE2' HG13 ' A' ' 12' ' ' ILE . 46.4 t80 -72.86 -49.0 32.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.12 . . . . 0.0 111.014 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.65 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -76.31 -19.93 57.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 110.351 179.933 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.2 t70 -65.46 -16.0 63.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.311 179.936 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 11.7 t80 -127.71 -43.73 1.54 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 110.953 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.567 HG13 ' CE2' ' A' ' 8' ' ' PHE . 12.5 mm -48.92 -39.74 11.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.65 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.435 1.085 . . . . 0.0 109.321 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.4 t . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.965 -0.383 . . . . 0.0 109.965 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.406 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 1.4 tmtm? -71.31 -45.13 63.75 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.538 1.149 . . . . 0.0 109.27 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 7' ' ' PHE . . . . . 0.498 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.7 t80 -78.13 -29.99 49.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 110.994 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 8' ' ' PHE . . . . . 0.559 ' CD2' HG13 ' A' ' 12' ' ' ILE . 48.6 t80 -63.02 -47.07 84.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 111.053 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.664 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -79.7 -19.74 48.19 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 26.1 t0 -65.68 -15.81 63.15 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.523 1.14 . . . . 0.0 109.301 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.419 ' CD1' ' C ' ' A' ' 11' ' ' PHE . 1.6 t80 -127.09 -44.0 1.63 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 0.0 111.055 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.559 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.2 mm -48.94 -40.49 12.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 109.315 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.664 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.7 pt? . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.5 t . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.99 -0.374 . . . . 0.0 109.99 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.416 ' CE ' ' OD2' ' A' ' 10' ' ' ASP . 0.0 OUTLIER -68.4 -45.11 73.54 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.434 1.084 . . . . 0.0 109.249 -179.939 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 7' ' ' PHE . . . . . 0.51 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.2 t80 -78.29 -26.5 47.05 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.1 . . . . 0.0 110.977 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' PHE . . . . . 0.56 ' CE2' HG13 ' A' ' 12' ' ' ILE . 35.7 t80 -73.01 -49.02 31.25 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.125 . . . . 0.0 111.039 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.672 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -77.94 -19.81 53.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 110.29 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.416 ' OD2' ' CE ' ' A' ' 6' ' ' LYS . 0.8 OUTLIER -65.45 -15.86 63.05 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 22.6 t80 -126.9 -44.12 1.65 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.438 1.086 . . . . 0.0 111.023 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.56 HG13 ' CE2' ' A' ' 8' ' ' PHE . 12.3 mm -48.86 -40.8 12.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.334 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.672 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.7 pt? . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.611 1.195 . . . . 0.0 109.333 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.9 t . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.947 -0.39 . . . . 0.0 109.947 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.407 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 0.2 OUTLIER -71.41 -44.94 63.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 -179.959 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 7' ' ' PHE . . . . . 0.486 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.0 t80 -80.75 -33.16 35.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.152 . . . . 0.0 111.031 179.929 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 8' ' ' PHE . . . . . 0.74 ' CE2' HD13 ' A' ' 12' ' ' ILE . 61.9 t80 -59.25 -48.57 81.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 111.021 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.614 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -79.66 -21.31 44.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.303 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.464 ' O ' HD21 ' A' ' 13' ' ' LEU . 23.8 t70 -60.57 -15.97 33.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.237 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.533 ' CD1' ' C ' ' A' ' 11' ' ' PHE . 0.8 OUTLIER -116.96 -38.68 3.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 110.963 -179.93 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.74 HD13 ' CE2' ' A' ' 8' ' ' PHE . 0.0 OUTLIER -49.31 -46.99 19.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.346 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.614 HD22 ' O ' ' A' ' 9' ' ' ARG . 2.2 pt? . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 78.1 p . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.005 -0.368 . . . . 0.0 110.005 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.407 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -68.47 -45.23 72.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 7' ' ' PHE . . . . . 0.46 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.9 t80 -77.05 -39.13 51.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.127 . . . . 0.0 111.001 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 8' ' ' PHE . . . . . 0.571 ' CD2' HG13 ' A' ' 12' ' ' ILE . 45.4 t80 -55.32 -44.07 75.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 0.0 111.048 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.687 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -81.16 -19.7 42.86 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.467 1.104 . . . . 0.0 110.329 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -65.18 -15.77 62.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.328 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 7.1 t80 -126.73 -44.45 1.66 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 111.045 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.571 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.2 mm -48.72 -41.1 12.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.687 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.7 pt? . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 109.292 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.227 0 N-CA-C 109.966 -0.383 . . . . 0.0 109.966 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 1.4 tmtm? -71.54 -45.18 63.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.12 . . . . 0.0 109.262 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' PHE . . . . . 0.507 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.9 t80 -77.35 -24.8 50.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 111.0 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 8' ' ' PHE . . . . . 0.496 ' O ' ' CG1' ' A' ' 12' ' ' ILE . 32.4 t80 -73.06 -40.31 65.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 111.006 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.512 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -84.98 -20.01 31.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.327 179.938 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 24.7 t70 -78.17 -16.38 57.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.339 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.5 t80 -115.12 -18.01 11.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 111.041 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.496 ' CG1' ' O ' ' A' ' 8' ' ' PHE . 2.7 mm -83.1 -42.69 18.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.267 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.512 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.6 pt? . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.366 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.004 -0.369 . . . . 0.0 110.004 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.33 -45.08 70.33 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 7' ' ' PHE . . . . . 0.489 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.8 t80 -78.09 -30.72 49.74 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 110.975 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 8' ' ' PHE . . . . . 0.685 ' O ' HD13 ' A' ' 12' ' ' ILE . 38.4 t80 -67.35 -49.08 65.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.981 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.715 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -73.02 -19.93 61.1 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.496 1.122 . . . . 0.0 110.296 179.951 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -62.25 -15.82 49.65 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.518 1.136 . . . . 0.0 109.31 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 7.9 t80 -126.22 -43.86 1.77 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 111.017 -179.953 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.685 HD13 ' O ' ' A' ' 8' ' ' PHE . 1.4 mp -49.72 -41.24 16.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 0.0 109.271 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.715 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.6 pt? . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.145 . . . . 0.0 109.326 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.6 p . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.014 -0.365 . . . . 0.0 110.014 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.406 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 1.3 tmtm? -71.07 -44.97 64.65 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.455 1.097 . . . . 0.0 109.3 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 7' ' ' PHE . . . . . 0.484 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.0 t80 -77.87 -32.95 52.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.112 . . . . 0.0 111.002 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 8' ' ' PHE . . . . . 0.726 ' O ' HD13 ' A' ' 12' ' ' ILE . 40.3 t80 -64.46 -49.09 72.78 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.467 1.104 . . . . 0.0 111.013 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.705 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -73.73 -19.89 60.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 110.285 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 47.7 t0 -62.74 -15.76 54.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.152 . . . . 0.0 109.314 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 28.4 t80 -126.53 -42.88 1.78 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 110.975 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.726 HD13 ' O ' ' A' ' 8' ' ' PHE . 1.4 mp -50.55 -40.77 19.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.379 1.049 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.705 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.7 pt? . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.245 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 78.1 p . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.025 -0.361 . . . . 0.0 110.025 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 1.5 tmtm? -72.92 -45.04 60.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.461 1.101 . . . . 0.0 109.285 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' PHE . . . . . 0.485 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.1 t80 -79.38 -32.65 43.14 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.508 1.13 . . . . 0.0 111.005 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 8' ' ' PHE . . . . . 0.57 ' CD2' HG13 ' A' ' 12' ' ' ILE . 51.7 t80 -63.46 -48.95 75.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 110.961 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.646 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -76.94 -19.94 56.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.579 1.174 . . . . 0.0 110.26 179.998 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.6 t0 -65.63 -15.91 63.21 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 15.3 t80 -127.89 -43.64 1.51 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 110.932 -179.936 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.57 HG13 ' CD2' ' A' ' 8' ' ' PHE . 7.8 mm -48.95 -39.59 11.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 109.355 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.646 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 0.0 109.326 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.5 t . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 109.983 -0.377 . . . . 0.0 109.983 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.406 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 0.2 OUTLIER -67.07 -45.19 78.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.16 . . . . 0.0 109.271 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 7' ' ' PHE . . . . . 0.483 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.0 t80 -78.39 -33.1 49.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.584 1.178 . . . . 0.0 111.015 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 8' ' ' PHE . . . . . 0.72 ' O ' HD13 ' A' ' 12' ' ' ILE . 39.4 t80 -64.42 -49.05 73.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.981 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.715 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -73.96 -19.9 60.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 110.246 -179.949 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -62.88 -15.74 56.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.33 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 18.8 t80 -125.9 -43.27 1.85 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 111.07 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.72 HD13 ' O ' ' A' ' 8' ' ' PHE . 1.4 mp -50.37 -41.45 19.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.11 . . . . 0.0 109.285 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.715 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.6 pt? . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.113 . . . . 0.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 2.4 ttm -134.18 153.95 51.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 110.959 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 1.3 ttm-85 -154.95 -57.86 0.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 110.312 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.633 HD12 ' HB2' ' A' ' 8' ' ' PHE . 0.1 OUTLIER -109.22 112.69 24.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -161.36 -54.29 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.512 1.133 . . . . 0.0 109.999 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.74 -45.08 72.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 1.14 . . . . 0.0 109.263 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.476 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.4 t80 -79.3 -36.16 40.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 111.008 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.633 ' HB2' HD12 ' A' ' 4' ' ' LEU . 51.7 t80 -59.81 -49.0 79.43 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 110.989 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.653 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.3 OUTLIER -78.02 -19.89 53.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.326 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -65.75 -15.89 63.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 109.26 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 18.2 t80 -127.54 -43.75 1.57 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 1.134 . . . . 0.0 111.014 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.57 HG13 ' CD2' ' A' ' 8' ' ' PHE . 6.9 mm -48.95 -40.06 12.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.564 1.165 . . . . 0.0 109.276 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.653 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? -48.88 -28.43 3.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.154 . . . . 0.0 109.308 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.408 ' H ' HD23 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -86.66 119.06 26.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.128 . . . . 0.0 110.295 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.7 mtp180 -60.81 -52.49 64.87 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.552 1.158 . . . . 0.0 110.303 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.38 151.13 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 109.267 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 109.317 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.241 -0.281 . . . . 0.0 110.241 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -153.18 115.2 4.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.958 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -107.47 -57.61 2.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 110.357 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.517 HD13 ' HA ' ' A' ' 4' ' ' LEU . 0.6 OUTLIER -97.52 102.38 14.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 109.293 179.91 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -149.81 -52.57 0.15 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.482 1.114 . . . . 0.0 109.997 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -75.59 -44.98 40.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.512 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.9 t80 -81.11 -24.1 37.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 111.013 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.57 ' CD2' HG13 ' A' ' 12' ' ' ILE . 53.3 t80 -72.88 -48.97 32.75 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 110.969 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.644 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -76.56 -19.98 57.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 110.302 179.973 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.5 -16.01 63.24 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 14.0 t80 -127.94 -43.62 1.51 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.559 1.162 . . . . 0.0 110.992 -179.923 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.57 HG13 ' CD2' ' A' ' 8' ' ' PHE . 9.2 mm -48.91 -39.54 11.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 109.284 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.644 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? -48.9 -28.85 4.09 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.564 1.165 . . . . 0.0 109.257 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.404 ' H ' HD23 ' A' ' 13' ' ' LEU . 0.4 OUTLIER -80.79 146.05 31.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 0.0 110.296 -179.952 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -55.09 -44.44 74.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.412 1.07 . . . . 0.0 110.265 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.487 ' CE ' ' N ' ' A' ' 16' ' ' LYS . 4.6 mmpt? -40.39 123.12 1.71 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.353 179.94 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.3 mmtp . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 -179.971 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.276 -0.268 . . . . 0.0 110.276 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -132.95 166.49 22.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.981 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 14.5 mtp180 -72.46 -56.26 5.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 110.295 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.466 HD13 ' HA ' ' A' ' 4' ' ' LEU . 0.8 OUTLIER -103.33 101.58 11.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.34 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 78.1 p -152.15 -51.11 0.11 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.449 1.093 . . . . 0.0 110.019 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.404 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 1.4 tmtm? -77.56 -44.99 26.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 0.0 109.335 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.513 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.9 t80 -81.18 -23.89 37.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 111.044 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.558 ' CD2' HG13 ' A' ' 12' ' ' ILE . 53.3 t80 -73.03 -49.03 31.11 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.463 1.102 . . . . 0.0 111.021 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.645 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.1 OUTLIER -76.47 -19.98 57.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.439 1.087 . . . . 0.0 110.296 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -65.63 -15.85 63.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 109.275 -179.9 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.408 ' CD1' ' C ' ' A' ' 11' ' ' PHE . 1.5 t80 -127.94 -43.59 1.51 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.13 . . . . 0.0 111.023 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.558 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.0 mm -48.97 -39.52 11.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.645 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? -49.0 -28.72 4.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.571 1.17 . . . . 0.0 109.271 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.404 ' H ' HD23 ' A' ' 13' ' ' LEU . 0.4 OUTLIER -88.6 99.43 12.31 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.49 1.119 . . . . 0.0 110.287 179.996 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.401 ' O ' ' C ' ' A' ' 16' ' ' LYS . 1.5 mmp_? -59.21 -49.78 76.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.549 1.156 . . . . 0.0 110.268 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 15' ' ' ARG . 0.0 OUTLIER -40.3 134.38 1.66 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.25 180.0 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.489 1.118 . . . . 0.0 109.266 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.309 -0.256 . . . . 0.0 110.309 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 3.3 mtt -144.43 134.4 23.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.947 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 2.7 ttp180 -53.85 -55.87 22.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 110.313 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.562 HD12 ' HB2' ' A' ' 8' ' ' PHE . 0.1 OUTLIER -100.92 109.77 21.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 109.298 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -163.87 -55.73 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.528 1.143 . . . . 0.0 109.984 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 4.2 tptm -70.74 -45.03 65.6 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 109.301 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.502 ' C ' ' CD1' ' A' ' 7' ' ' PHE . 1.9 t80 -77.01 -24.08 52.17 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 0.0 110.96 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.562 ' HB2' HD12 ' A' ' 4' ' ' LEU . 40.5 t80 -70.39 -49.1 52.57 Favored 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.496 1.122 . . . . 0.0 111.039 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.668 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.9 OUTLIER -75.93 -20.02 58.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 110.262 179.99 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.01 -15.87 62.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.338 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 4.3 t80 -127.16 -43.99 1.62 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.991 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.562 HG13 ' CD2' ' A' ' 8' ' ' PHE . 2.2 mm -48.89 -40.34 12.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.56 1.162 . . . . 0.0 109.294 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.668 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.7 pt? -48.95 -28.11 3.61 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.412 ' H ' HD23 ' A' ' 13' ' ' LEU . 0.0 OUTLIER 51.76 176.26 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.114 . . . . 0.0 110.286 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.404 ' O ' ' C ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -58.5 -54.65 44.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 110.35 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 15' ' ' ARG . 0.0 OUTLIER -40.4 136.73 1.21 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.435 1.084 . . . . 0.0 109.305 179.974 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 5.4 mmmt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.257 -179.967 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 2.5 mmt -100.05 102.63 14.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 111.013 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -87.21 -54.02 4.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 110.266 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.479 HD13 ' HA ' ' A' ' 4' ' ' LEU . 0.5 OUTLIER -96.06 103.04 14.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.385 1.053 . . . . 0.0 109.339 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -144.39 -58.29 0.37 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 110.035 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.402 ' O ' ' CG ' ' A' ' 10' ' ' ASP . 0.0 OUTLIER -69.32 -45.04 70.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.512 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.2 t80 -78.18 -26.31 47.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.15 . . . . 0.0 110.98 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.567 ' CD2' HG13 ' A' ' 12' ' ' ILE . 37.2 t80 -73.14 -49.07 30.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 110.975 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.652 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -78.33 -19.94 52.44 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 110.306 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.402 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 5.8 m-20 -65.5 -15.89 63.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.36 179.944 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 9.0 t80 -127.69 -43.78 1.54 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 111.03 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.567 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.2 mm -48.93 -39.81 11.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.243 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.652 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? -49.01 -28.69 4.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 109.24 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.415 ' H ' HD23 ' A' ' 13' ' ' LEU . 41.5 mt-30 -96.81 89.82 5.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.428 1.08 . . . . 0.0 110.243 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.08 -27.9 61.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 110.275 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.52 117.28 0.79 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.258 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 12.2 mmtm . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.384 179.945 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.253 -0.277 . . . . 0.0 110.253 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -150.1 156.6 41.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.438 1.086 . . . . 0.0 110.991 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 1.4 ttm-85 -77.02 -54.15 6.91 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.394 1.059 . . . . 0.0 110.351 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.453 HD13 ' HA ' ' A' ' 4' ' ' LEU . 0.5 OUTLIER -94.93 103.44 15.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.103 . . . . 0.0 109.381 179.915 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -144.12 -58.81 0.39 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 0.0 109.957 -179.915 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.404 ' O ' ' CG ' ' A' ' 10' ' ' ASP . 0.0 OUTLIER -67.43 -45.05 77.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.283 -179.938 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.513 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.1 t80 -79.75 -25.74 40.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 110.971 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.562 ' CD2' HG13 ' A' ' 12' ' ' ILE . 41.7 t80 -73.11 -49.09 30.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 110.945 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.662 ' O ' HD22 ' A' ' 13' ' ' LEU . 2.4 mtm180 -78.03 -19.96 53.36 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 110.276 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.404 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 1.7 m-20 -65.41 -15.82 62.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.288 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 11.0 t80 -127.31 -43.99 1.59 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 111.052 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.562 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.0 mm -48.93 -40.28 12.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.312 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.662 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.7 pt? -48.89 -28.22 3.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.292 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.415 ' H ' HD23 ' A' ' 13' ' ' LEU . 23.7 tt0 -71.17 126.66 30.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.113 . . . . 0.0 110.277 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 6.3 mmp_? -72.08 -53.35 13.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 110.247 -179.937 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.33 121.3 1.36 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.446 1.091 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 4.3 mmmt . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.442 1.089 . . . . 0.0 109.245 -179.998 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 19.1 tt0 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.233 -0.284 . . . . 0.0 110.233 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -135.07 160.48 38.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 111.007 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 4.8 ttm180 -113.5 -53.32 2.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.411 1.07 . . . . 0.0 110.324 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.634 HD12 ' HB2' ' A' ' 8' ' ' PHE . 0.1 OUTLIER -100.76 109.79 21.83 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.51 1.132 . . . . 0.0 109.294 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -160.21 -53.59 0.05 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.974 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.407 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -70.71 -45.11 65.56 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 109.367 179.946 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.478 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.3 t80 -77.48 -35.09 54.04 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.511 1.132 . . . . 0.0 110.964 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.634 ' HB2' HD12 ' A' ' 4' ' ' LEU . 51.2 t80 -57.93 -49.04 78.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 110.958 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.689 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -77.65 -19.81 54.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.397 1.06 . . . . 0.0 110.309 -179.99 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.9 t70 -65.11 -15.74 62.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.092 . . . . 0.0 109.351 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 13.4 t80 -126.31 -44.39 1.73 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.431 1.082 . . . . 0.0 110.957 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.56 HG13 ' CE2' ' A' ' 8' ' ' PHE . 7.8 mm -48.95 -41.51 13.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.56 1.163 . . . . 0.0 109.318 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.689 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.6 pt? -48.84 -27.25 2.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.423 ' H ' HD23 ' A' ' 13' ' ' LEU . 25.1 mt-30 -91.67 113.69 26.02 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.512 1.133 . . . . 0.0 110.304 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 14.4 mmm180 -53.33 -52.14 60.15 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.113 . . . . 0.0 110.342 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.42 122.55 1.61 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.278 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 109.329 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.322 -0.251 . . . . 0.0 110.322 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER 64.21 -88.88 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.995 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 12.5 ttp180 -52.72 -53.77 43.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.287 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.609 HD12 ' HB2' ' A' ' 8' ' ' PHE . 0.2 OUTLIER -98.31 108.14 20.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.311 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 60.5 p -159.81 -50.08 0.05 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.124 . . . . 0.0 109.983 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -77.17 -45.09 27.84 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.51 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.7 t80 -77.28 -22.59 51.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 111.024 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.609 ' HB2' HD12 ' A' ' 4' ' ' LEU . 43.0 t80 -71.19 -48.84 49.21 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.459 1.099 . . . . 0.0 110.997 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.653 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -78.19 -19.98 52.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 110.314 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 19.1 m-20 -65.58 -15.92 63.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.561 1.163 . . . . 0.0 109.296 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 13.6 t80 -127.64 -43.75 1.55 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 111.028 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.558 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.2 mm -48.87 -39.95 11.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.557 1.161 . . . . 0.0 109.311 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.653 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? -48.93 -28.58 3.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.299 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.41 ' H ' HD23 ' A' ' 13' ' ' LEU . 8.2 mt-30 -87.44 147.3 25.47 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.437 1.086 . . . . 0.0 110.319 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -53.35 -38.33 63.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 0.0 110.286 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.489 ' CE ' ' N ' ' A' ' 16' ' ' LYS . 4.6 mmpt? -40.47 127.69 2.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.442 1.088 . . . . 0.0 109.34 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.546 1.154 . . . . 0.0 109.298 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.326 -0.25 . . . . 0.0 110.326 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 8.2 mtt -155.43 166.39 33.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.439 1.087 . . . . 0.0 111.01 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 29.1 mtm180 -121.47 146.62 46.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 0.0 110.259 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.74 HD12 ' HB2' ' A' ' 8' ' ' PHE . 0.3 OUTLIER 71.61 109.94 0.06 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.474 1.109 . . . . 0.0 109.257 179.96 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 76.1 p -153.97 -53.66 0.1 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.501 1.125 . . . . 0.0 110.02 179.941 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -72.15 -45.12 61.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 109.237 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.527 ' CD1' HD11 ' A' ' 4' ' ' LEU . 3.1 t80 -79.03 -34.19 44.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 111.026 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.74 ' HB2' HD12 ' A' ' 4' ' ' LEU . 50.7 t80 -62.19 -49.07 77.27 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.13 . . . . 0.0 111.022 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.641 ' O ' HD22 ' A' ' 13' ' ' LEU . 4.3 mtm180 -77.57 -19.97 54.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 110.226 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -65.66 -15.98 63.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.252 -179.949 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.6 t80 -128.26 -43.36 1.47 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.55 1.156 . . . . 0.0 110.972 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.552 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.9 mm -49.02 -39.06 11.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 109.285 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.641 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? -49.13 -28.93 4.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 109.333 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 26.6 mm-40 -89.45 128.7 35.99 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.146 . . . . 0.0 110.299 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 22.1 mmm-85 -55.16 -53.68 52.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.11 . . . . 0.0 110.327 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.39 101.43 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 3.1 mp0 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.333 -0.247 . . . . 0.0 110.333 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -53.63 -34.54 58.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 110.985 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 13.3 mtp180 -60.46 -56.11 25.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.479 1.112 . . . . 0.0 110.362 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.526 HD12 ' HB2' ' A' ' 8' ' ' PHE . 0.3 OUTLIER -129.38 109.19 10.88 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.44 1.088 . . . . 0.0 109.314 179.903 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.2 t -158.89 -52.34 0.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.102 . . . . 0.0 110.049 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.402 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 1.2 tmtm? -73.22 -44.98 58.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.495 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.8 t80 -80.1 -31.14 39.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.583 1.177 . . . . 0.0 111.01 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.57 ' CD2' HG13 ' A' ' 12' ' ' ILE . 57.4 t80 -61.88 -49.09 77.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 110.998 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.658 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -79.21 -19.86 49.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.132 . . . . 0.0 110.305 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -65.47 -15.75 62.96 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.102 . . . . 0.0 109.315 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.438 ' O ' ' CG ' ' A' ' 14' ' ' GLN . 26.5 t80 -127.58 -43.88 1.55 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.44 1.088 . . . . 0.0 111.073 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.57 HG13 ' CD2' ' A' ' 8' ' ' PHE . 4.5 mm -48.93 -37.46 9.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.487 1.117 . . . . 0.0 109.328 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.658 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.9 pt? -48.62 -42.81 35.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.438 1.086 . . . . 0.0 109.309 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.465 ' H ' HD23 ' A' ' 13' ' ' LEU . 18.4 pt20 -92.32 136.0 33.56 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.446 1.091 . . . . 0.0 110.23 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -73.76 -43.01 60.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 110.257 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.491 ' CE ' ' N ' ' A' ' 16' ' ' LYS . 4.6 mmpt? -40.4 147.74 0.1 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 5.0 tptt . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 179.996 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 5.3 mtt -143.22 141.83 31.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 110.977 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 9.4 ttp85 -60.29 -59.15 5.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 110.28 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -110.18 103.92 12.68 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.457 1.098 . . . . 0.0 109.328 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -155.45 -54.4 0.09 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.148 . . . . 0.0 109.985 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.14 -44.99 64.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.602 1.189 . . . . 0.0 109.304 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 3.2 t80 -78.41 -25.92 46.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 110.976 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.567 ' CE2' HG13 ' A' ' 12' ' ' ILE . 46.4 t80 -72.86 -49.0 32.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.12 . . . . 0.0 111.014 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.65 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -76.31 -19.93 57.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 110.351 179.933 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.2 t70 -65.46 -16.0 63.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.311 179.936 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 11.7 t80 -127.71 -43.73 1.54 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 110.953 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.567 HG13 ' CE2' ' A' ' 8' ' ' PHE . 12.5 mm -48.92 -39.74 11.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.65 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? -48.95 -28.51 3.91 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.435 1.085 . . . . 0.0 109.321 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.404 ' H ' HD23 ' A' ' 13' ' ' LEU . 8.5 tt0 -71.29 114.5 9.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.296 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.1 mtt180 -72.62 -44.76 61.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 110.285 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -39.92 131.43 1.92 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.15 . . . . 0.0 109.327 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.306 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.314 -0.254 . . . . 0.0 110.314 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 37.1 mtt -89.99 -37.74 14.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.152 . . . . 0.0 111.006 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER 178.39 -58.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 110.291 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.636 HD12 ' HB2' ' A' ' 8' ' ' PHE . 0.1 OUTLIER -101.08 110.07 22.05 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.465 1.103 . . . . 0.0 109.313 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.4 t -162.51 -52.73 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 0.0 109.965 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.406 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 1.4 tmtm? -71.31 -45.13 63.75 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.538 1.149 . . . . 0.0 109.27 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.498 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.7 t80 -78.13 -29.99 49.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 110.994 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.636 ' HB2' HD12 ' A' ' 4' ' ' LEU . 48.6 t80 -63.02 -47.07 84.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 111.053 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.664 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -79.7 -19.74 48.19 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 26.1 t0 -65.68 -15.81 63.15 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.523 1.14 . . . . 0.0 109.301 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.419 ' CD1' ' C ' ' A' ' 11' ' ' PHE . 1.6 t80 -127.09 -44.0 1.63 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 0.0 111.055 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.559 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.2 mm -48.94 -40.49 12.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 109.315 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.664 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.7 pt? -48.96 -27.98 3.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.412 ' H ' HD23 ' A' ' 13' ' ' LEU . 2.9 mm-40 -75.83 138.49 41.17 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.452 1.095 . . . . 0.0 110.312 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.417 ' O ' ' N ' ' A' ' 17' ' ' LYS . 7.5 mmp_? -65.6 -40.78 93.03 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.511 1.132 . . . . 0.0 110.298 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.409 ' C ' ' O ' ' A' ' 15' ' ' ARG . 0.0 OUTLIER -40.08 99.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.443 1.09 . . . . 0.0 109.352 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.417 ' N ' ' O ' ' A' ' 15' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 -179.932 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 110.294 -0.261 . . . . 0.0 110.294 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 4.6 mtt -94.77 -35.82 11.95 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 110.998 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 3.6 ttm180 -171.74 -59.94 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.129 . . . . 0.0 110.301 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.481 HD13 ' HA ' ' A' ' 4' ' ' LEU . 0.4 OUTLIER -96.72 103.72 15.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.264 -179.997 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.5 t -145.29 -58.37 0.34 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.437 1.086 . . . . 0.0 109.99 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.416 ' CE ' ' OD2' ' A' ' 10' ' ' ASP . 0.0 OUTLIER -68.4 -45.11 73.54 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.434 1.084 . . . . 0.0 109.249 -179.939 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.51 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.2 t80 -78.29 -26.5 47.05 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.1 . . . . 0.0 110.977 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.56 ' CE2' HG13 ' A' ' 12' ' ' ILE . 35.7 t80 -73.01 -49.02 31.25 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.125 . . . . 0.0 111.039 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.672 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -77.94 -19.81 53.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 110.29 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.416 ' OD2' ' CE ' ' A' ' 6' ' ' LYS . 0.8 OUTLIER -65.45 -15.86 63.05 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 22.6 t80 -126.9 -44.12 1.65 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.438 1.086 . . . . 0.0 111.023 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.56 HG13 ' CE2' ' A' ' 8' ' ' PHE . 12.3 mm -48.86 -40.8 12.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.334 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.672 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.7 pt? -48.91 -27.73 3.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.611 1.195 . . . . 0.0 109.333 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.42 ' H ' HD23 ' A' ' 13' ' ' LEU . 0.1 OUTLIER -78.77 148.07 33.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.574 1.171 . . . . 0.0 110.279 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -57.44 -46.9 83.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.099 . . . . 0.0 110.334 179.954 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 15' ' ' ARG . 0.0 OUTLIER -39.93 135.24 1.33 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 25.3 mmtm . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.567 1.167 . . . . 0.0 109.337 179.986 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 4.8 tt0 . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 110.262 -0.274 . . . . 0.0 110.262 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -158.35 160.19 36.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 111.005 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 14.6 mtt-85 -134.57 -58.24 0.83 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.352 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.428 HD13 ' HA ' ' A' ' 4' ' ' LEU . 0.3 OUTLIER -125.17 105.29 9.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.364 179.965 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.9 t -150.53 -54.65 0.15 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.098 . . . . 0.0 109.947 -179.921 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.407 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 0.2 OUTLIER -71.41 -44.94 63.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 -179.959 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.486 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.0 t80 -80.75 -33.16 35.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.152 . . . . 0.0 111.031 179.929 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.74 ' CE2' HD13 ' A' ' 12' ' ' ILE . 61.9 t80 -59.25 -48.57 81.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 111.021 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.614 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -79.66 -21.31 44.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.303 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.464 ' O ' HD21 ' A' ' 13' ' ' LEU . 23.8 t70 -60.57 -15.97 33.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.237 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.533 ' CD1' ' C ' ' A' ' 11' ' ' PHE . 0.8 OUTLIER -116.96 -38.68 3.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 110.963 -179.93 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.74 HD13 ' CE2' ' A' ' 8' ' ' PHE . 0.0 OUTLIER -49.31 -46.99 19.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.346 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.614 HD22 ' O ' ' A' ' 9' ' ' ARG . 2.2 pt? -48.69 -30.09 5.13 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 54.09 170.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.157 . . . . 0.0 110.309 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.403 ' O ' ' C ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -66.65 -57.01 8.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 110.267 -179.971 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 15' ' ' ARG . 0.1 OUTLIER -40.29 115.09 0.51 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 27.2 mmtt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.335 179.951 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 39.4 mt-10 . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.372 -0.233 . . . . 0.0 110.372 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -138.36 127.61 24.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.966 -179.937 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 21.2 mtp85 -61.01 -57.24 13.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 110.301 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.538 HD13 ' HA ' ' A' ' 4' ' ' LEU . 0.2 OUTLIER -105.57 106.62 17.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.577 1.173 . . . . 0.0 109.355 179.95 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 78.1 p -149.2 -56.93 0.2 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.493 1.12 . . . . 0.0 110.005 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.407 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -68.47 -45.23 72.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.46 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.9 t80 -77.05 -39.13 51.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.127 . . . . 0.0 111.001 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.571 ' CD2' HG13 ' A' ' 12' ' ' ILE . 45.4 t80 -55.32 -44.07 75.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 0.0 111.048 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.687 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -81.16 -19.7 42.86 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.467 1.104 . . . . 0.0 110.329 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -65.18 -15.77 62.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.328 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 7.1 t80 -126.73 -44.45 1.66 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 111.045 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.571 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.2 mm -48.72 -41.1 12.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.687 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.7 pt? -48.84 -27.68 3.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 109.292 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.42 ' H ' HD23 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -77.81 150.6 34.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 110.247 -179.915 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.408 ' O ' ' C ' ' A' ' 16' ' ' LYS . 17.2 mmm180 -73.16 -48.28 36.74 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 110.232 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 15' ' ' ARG . 0.0 OUTLIER -40.03 131.85 1.92 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.56 1.163 . . . . 0.0 109.284 -179.962 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 10.7 mmtm . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 109.338 -179.958 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.327 -0.249 . . . . 0.0 110.327 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -150.09 124.35 9.51 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.47 1.106 . . . . 0.0 111.012 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 14.2 mtt180 -43.48 -67.52 0.27 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.557 1.161 . . . . 0.0 110.337 179.953 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.581 HD12 ' HB2' ' A' ' 8' ' ' PHE . 0.1 OUTLIER -109.8 108.71 19.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.149 . . . . 0.0 109.261 -179.948 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -162.83 -52.72 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.547 1.155 . . . . 0.0 109.966 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 1.4 tmtm? -71.54 -45.18 63.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.12 . . . . 0.0 109.262 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.507 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.9 t80 -77.35 -24.8 50.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 111.0 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.581 ' HB2' HD12 ' A' ' 4' ' ' LEU . 32.4 t80 -73.06 -40.31 65.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 111.006 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.512 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -84.98 -20.01 31.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.327 179.938 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 24.7 t70 -78.17 -16.38 57.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.339 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.5 t80 -115.12 -18.01 11.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 111.041 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.496 ' CG1' ' O ' ' A' ' 8' ' ' PHE . 2.7 mm -83.1 -42.69 18.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.267 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.512 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.6 pt? -48.84 -26.09 2.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.366 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.415 ' H ' HD23 ' A' ' 13' ' ' LEU . 5.2 mm100 -85.18 105.94 16.25 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.534 1.146 . . . . 0.0 110.276 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -68.56 -35.18 77.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.446 1.091 . . . . 0.0 110.254 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.06 132.01 1.92 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.141 . . . . 0.0 109.347 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 21.5 mmtt . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.337 -179.989 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 110.306 -0.257 . . . . 0.0 110.306 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -143.32 148.28 36.06 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.981 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 2.9 ttm180 -41.68 -53.68 3.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 1.166 . . . . 0.0 110.298 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.58 HD12 ' HB2' ' A' ' 8' ' ' PHE . 0.1 OUTLIER -101.36 108.95 20.71 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.293 -179.962 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -160.57 -54.12 0.05 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 110.004 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.33 -45.08 70.33 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.489 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.8 t80 -78.09 -30.72 49.74 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 110.975 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.685 ' O ' HD13 ' A' ' 12' ' ' ILE . 38.4 t80 -67.35 -49.08 65.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.981 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.715 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -73.02 -19.93 61.1 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.496 1.122 . . . . 0.0 110.296 179.951 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -62.25 -15.82 49.65 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.518 1.136 . . . . 0.0 109.31 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 7.9 t80 -126.22 -43.86 1.77 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 111.017 -179.953 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.685 HD13 ' O ' ' A' ' 8' ' ' PHE . 1.4 mp -49.72 -41.24 16.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 0.0 109.271 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.715 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.6 pt? -48.84 -27.23 2.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.145 . . . . 0.0 109.326 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.428 ' H ' HD23 ' A' ' 13' ' ' LEU . 1.0 OUTLIER 57.61 159.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 1.109 . . . . 0.0 110.264 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.8 mmp_? -57.03 -54.65 44.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 110.296 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -40.38 136.19 1.32 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 109.254 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.465 1.103 . . . . 0.0 109.233 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 110.333 -0.247 . . . . 0.0 110.333 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 5.2 mtm -135.26 102.49 5.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.429 1.08 . . . . 0.0 110.975 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 16.0 mtp180 -91.83 -56.38 3.11 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 0.0 110.344 179.952 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.543 HD12 ' HB2' ' A' ' 8' ' ' PHE . 0.2 OUTLIER -107.37 107.88 18.98 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 109.288 179.982 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.6 p -158.56 -53.71 0.07 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.095 . . . . 0.0 110.014 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.406 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 1.3 tmtm? -71.07 -44.97 64.65 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.455 1.097 . . . . 0.0 109.3 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.484 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.0 t80 -77.87 -32.95 52.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.112 . . . . 0.0 111.002 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.726 ' O ' HD13 ' A' ' 12' ' ' ILE . 40.3 t80 -64.46 -49.09 72.78 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.467 1.104 . . . . 0.0 111.013 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.705 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -73.73 -19.89 60.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 110.285 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 47.7 t0 -62.74 -15.76 54.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.152 . . . . 0.0 109.314 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 28.4 t80 -126.53 -42.88 1.78 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 110.975 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.726 HD13 ' O ' ' A' ' 8' ' ' PHE . 1.4 mp -50.55 -40.77 19.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.379 1.049 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.705 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.7 pt? -48.82 -27.7 3.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.245 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.421 ' H ' HD23 ' A' ' 13' ' ' LEU . 0.0 OUTLIER 50.59 178.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 110.346 -179.934 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.3 mmp_? -54.85 -54.84 37.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 110.331 -179.927 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.47 141.29 0.55 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 109.343 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.4 tptp . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.259 -179.928 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 20.7 pt-20 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.307 -0.257 . . . . 0.0 110.307 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -114.64 -36.37 4.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 110.994 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 11.0 mtp180 -72.54 -58.92 3.0 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.436 1.085 . . . . 0.0 110.352 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.533 HD13 ' HA ' ' A' ' 4' ' ' LEU . 0.4 OUTLIER -88.11 104.09 16.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.139 . . . . 0.0 109.326 179.952 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 78.1 p -148.4 -53.97 0.19 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 0.0 110.025 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 1.5 tmtm? -72.92 -45.04 60.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.461 1.101 . . . . 0.0 109.285 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.485 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.1 t80 -79.38 -32.65 43.14 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.508 1.13 . . . . 0.0 111.005 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.57 ' CD2' HG13 ' A' ' 12' ' ' ILE . 51.7 t80 -63.46 -48.95 75.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 110.961 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.646 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -76.94 -19.94 56.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.579 1.174 . . . . 0.0 110.26 179.998 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.6 t0 -65.63 -15.91 63.21 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 15.3 t80 -127.89 -43.64 1.51 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 110.932 -179.936 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.57 HG13 ' CD2' ' A' ' 8' ' ' PHE . 7.8 mm -48.95 -39.59 11.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 109.355 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.646 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? -48.96 -28.7 4.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 0.0 109.326 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.404 ' H ' HD23 ' A' ' 13' ' ' LEU . 0.4 OUTLIER -100.33 126.87 46.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.429 1.081 . . . . 0.0 110.359 179.961 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -73.92 -52.59 12.41 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 0.0 110.34 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -40.41 155.37 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.122 . . . . 0.0 109.275 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 4.2 mmtt . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.412 1.07 . . . . 0.0 109.259 -179.981 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.287 -0.264 . . . . 0.0 110.287 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -119.47 128.73 54.27 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.512 1.133 . . . . 0.0 111.028 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -79.62 -57.17 3.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 110.341 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.426 HD13 ' HA ' ' A' ' 4' ' ' LEU . 0.2 OUTLIER -106.58 105.73 15.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 109.245 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.5 t -152.15 -57.44 0.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.983 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.406 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 0.2 OUTLIER -67.07 -45.19 78.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.16 . . . . 0.0 109.271 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.483 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.0 t80 -78.39 -33.1 49.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.584 1.178 . . . . 0.0 111.015 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' PHE . . . . . 0.72 ' O ' HD13 ' A' ' 12' ' ' ILE . 39.4 t80 -64.42 -49.05 73.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.981 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.715 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -73.96 -19.9 60.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 110.246 -179.949 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -62.88 -15.74 56.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.33 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 18.8 t80 -125.9 -43.27 1.85 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 111.07 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.72 HD13 ' O ' ' A' ' 8' ' ' PHE . 1.4 mp -50.37 -41.45 19.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.11 . . . . 0.0 109.285 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.715 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.6 pt? -48.85 -27.23 2.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.113 . . . . 0.0 109.305 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.426 ' H ' HD23 ' A' ' 13' ' ' LEU . 8.5 mt-30 -122.69 104.57 9.41 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.482 1.114 . . . . 0.0 110.299 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -70.08 -31.98 69.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 110.284 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.48 -76.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.582 1.176 . . . . 0.0 109.271 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.5 tppt? . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.317 -179.95 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.999 -0.371 . . . . 0.0 109.999 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.74 -45.08 72.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 1.14 . . . . 0.0 109.263 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . 0.476 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.4 t80 -79.3 -36.16 40.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 111.008 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . 0.57 ' CD2' HG13 ' A' ' 12' ' ' ILE . 51.7 t80 -59.81 -49.0 79.43 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 110.989 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.653 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.3 OUTLIER -78.02 -19.89 53.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.326 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -65.75 -15.89 63.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 109.26 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 18.2 t80 -127.54 -43.75 1.57 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 1.134 . . . . 0.0 111.014 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.57 HG13 ' CD2' ' A' ' 8' ' ' PHE . 6.9 mm -48.95 -40.06 12.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.564 1.165 . . . . 0.0 109.276 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.653 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.154 . . . . 0.0 109.308 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.997 -0.372 . . . . 0.0 109.997 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -75.59 -44.98 40.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . 0.512 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.9 t80 -81.11 -24.1 37.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 111.013 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . 0.57 ' CD2' HG13 ' A' ' 12' ' ' ILE . 53.3 t80 -72.88 -48.97 32.75 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 110.969 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.644 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -76.56 -19.98 57.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 110.302 179.973 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.5 -16.01 63.24 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 14.0 t80 -127.94 -43.62 1.51 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.559 1.162 . . . . 0.0 110.992 -179.923 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.57 HG13 ' CD2' ' A' ' 8' ' ' PHE . 9.2 mm -48.91 -39.54 11.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 109.284 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.644 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.564 1.165 . . . . 0.0 109.257 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 78.1 p . . . . . 0 N--CA 1.451 -0.377 0 N-CA-C 110.019 -0.363 . . . . 0.0 110.019 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.404 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 1.4 tmtm? -77.56 -44.99 26.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 0.0 109.335 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . 0.513 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.9 t80 -81.18 -23.89 37.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 111.044 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . 0.558 ' CD2' HG13 ' A' ' 12' ' ' ILE . 53.3 t80 -73.03 -49.03 31.11 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.463 1.102 . . . . 0.0 111.021 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.645 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.1 OUTLIER -76.47 -19.98 57.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.439 1.087 . . . . 0.0 110.296 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -65.63 -15.85 63.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 109.275 -179.9 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.408 ' CD1' ' C ' ' A' ' 11' ' ' PHE . 1.5 t80 -127.94 -43.59 1.51 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.13 . . . . 0.0 111.023 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.558 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.0 mm -48.97 -39.52 11.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.645 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.571 1.17 . . . . 0.0 109.271 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.984 -0.376 . . . . 0.0 109.984 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 4.2 tptm -70.74 -45.03 65.6 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 109.301 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . 0.502 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.9 t80 -77.01 -24.08 52.17 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 0.0 110.96 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . 0.562 ' CD2' HG13 ' A' ' 12' ' ' ILE . 40.5 t80 -70.39 -49.1 52.57 Favored 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.496 1.122 . . . . 0.0 111.039 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.668 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.9 OUTLIER -75.93 -20.02 58.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 110.262 179.99 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.01 -15.87 62.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.338 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 4.3 t80 -127.16 -43.99 1.62 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.991 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.562 HG13 ' CD2' ' A' ' 8' ' ' PHE . 2.2 mm -48.89 -40.34 12.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.56 1.162 . . . . 0.0 109.294 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.668 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.7 pt? . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.035 -0.357 . . . . 0.0 110.035 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.402 ' O ' ' CG ' ' A' ' 10' ' ' ASP . 0.0 OUTLIER -69.32 -45.04 70.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . 0.512 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.2 t80 -78.18 -26.31 47.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.15 . . . . 0.0 110.98 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . 0.567 ' CD2' HG13 ' A' ' 12' ' ' ILE . 37.2 t80 -73.14 -49.07 30.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 110.975 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.652 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -78.33 -19.94 52.44 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 110.306 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . 0.402 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 5.8 m-20 -65.5 -15.89 63.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.36 179.944 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 9.0 t80 -127.69 -43.78 1.54 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 111.03 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.567 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.2 mm -48.93 -39.81 11.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.243 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.652 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 109.24 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.957 -0.386 . . . . 0.0 109.957 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.404 ' O ' ' CG ' ' A' ' 10' ' ' ASP . 0.0 OUTLIER -67.43 -45.05 77.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.283 -179.938 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . 0.513 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.1 t80 -79.75 -25.74 40.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 110.971 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . 0.562 ' CD2' HG13 ' A' ' 12' ' ' ILE . 41.7 t80 -73.11 -49.09 30.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 110.945 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.662 ' O ' HD22 ' A' ' 13' ' ' LEU . 2.4 mtm180 -78.03 -19.96 53.36 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 110.276 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . 0.404 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 1.7 m-20 -65.41 -15.82 62.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.288 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 11.0 t80 -127.31 -43.99 1.59 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 111.052 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.562 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.0 mm -48.93 -40.28 12.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.312 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.662 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.7 pt? . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.292 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.974 -0.38 . . . . 0.0 109.974 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.407 ' CD ' ' C ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -70.71 -45.11 65.56 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 109.367 179.946 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . 0.478 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.3 t80 -77.48 -35.09 54.04 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.511 1.132 . . . . 0.0 110.964 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . 0.56 ' CE2' HG13 ' A' ' 12' ' ' ILE . 51.2 t80 -57.93 -49.04 78.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 110.958 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.689 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -77.65 -19.81 54.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.397 1.06 . . . . 0.0 110.309 -179.99 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.9 t70 -65.11 -15.74 62.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.092 . . . . 0.0 109.351 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 13.4 t80 -126.31 -44.39 1.73 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.431 1.082 . . . . 0.0 110.957 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.56 HG13 ' CE2' ' A' ' 8' ' ' PHE . 7.8 mm -48.95 -41.51 13.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.56 1.163 . . . . 0.0 109.318 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.689 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.6 pt? . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 60.5 p . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.983 -0.377 . . . . 0.0 109.983 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -77.17 -45.09 27.84 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . 0.51 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.7 t80 -77.28 -22.59 51.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 111.024 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . 0.558 ' CD2' HG13 ' A' ' 12' ' ' ILE . 43.0 t80 -71.19 -48.84 49.21 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.459 1.099 . . . . 0.0 110.997 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.653 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -78.19 -19.98 52.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 110.314 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 19.1 m-20 -65.58 -15.92 63.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.561 1.163 . . . . 0.0 109.296 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 13.6 t80 -127.64 -43.75 1.55 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 111.028 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.558 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.2 mm -48.87 -39.95 11.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.557 1.161 . . . . 0.0 109.311 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.653 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.299 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 76.1 p . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.02 -0.363 . . . . 0.0 110.02 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -72.15 -45.12 61.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 109.237 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . 0.481 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.1 t80 -79.03 -34.19 44.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 111.026 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . 0.552 ' CD2' HG13 ' A' ' 12' ' ' ILE . 50.7 t80 -62.19 -49.07 77.27 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.13 . . . . 0.0 111.022 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.641 ' O ' HD22 ' A' ' 13' ' ' LEU . 4.3 mtm180 -77.57 -19.97 54.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 110.226 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -65.66 -15.98 63.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.252 -179.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.6 t80 -128.26 -43.36 1.47 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.55 1.156 . . . . 0.0 110.972 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.552 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.9 mm -49.02 -39.06 11.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 109.285 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.641 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 109.333 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.2 t . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.049 -0.352 . . . . 0.0 110.049 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.402 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 1.2 tmtm? -73.22 -44.98 58.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . 0.495 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.8 t80 -80.1 -31.14 39.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.583 1.177 . . . . 0.0 111.01 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . 0.57 ' CD2' HG13 ' A' ' 12' ' ' ILE . 57.4 t80 -61.88 -49.09 77.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 110.998 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.658 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -79.21 -19.86 49.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.132 . . . . 0.0 110.305 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -65.47 -15.75 62.96 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.102 . . . . 0.0 109.315 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 26.5 t80 -127.58 -43.88 1.55 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.44 1.088 . . . . 0.0 111.073 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.57 HG13 ' CD2' ' A' ' 8' ' ' PHE . 4.5 mm -48.93 -37.46 9.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.487 1.117 . . . . 0.0 109.328 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.658 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.9 pt? . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.438 1.086 . . . . 0.0 109.309 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.985 -0.376 . . . . 0.0 109.985 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.14 -44.99 64.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.602 1.189 . . . . 0.0 109.304 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 3.2 t80 -78.41 -25.92 46.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 110.976 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . 0.567 ' CE2' HG13 ' A' ' 12' ' ' ILE . 46.4 t80 -72.86 -49.0 32.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.12 . . . . 0.0 111.014 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.65 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -76.31 -19.93 57.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 110.351 179.933 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.2 t70 -65.46 -16.0 63.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.311 179.936 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 11.7 t80 -127.71 -43.73 1.54 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 110.953 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.567 HG13 ' CE2' ' A' ' 8' ' ' PHE . 12.5 mm -48.92 -39.74 11.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.65 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.435 1.085 . . . . 0.0 109.321 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.4 t . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.965 -0.383 . . . . 0.0 109.965 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.406 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 1.4 tmtm? -71.31 -45.13 63.75 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.538 1.149 . . . . 0.0 109.27 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . 0.498 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.7 t80 -78.13 -29.99 49.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 110.994 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . 0.559 ' CD2' HG13 ' A' ' 12' ' ' ILE . 48.6 t80 -63.02 -47.07 84.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 111.053 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.664 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -79.7 -19.74 48.19 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 26.1 t0 -65.68 -15.81 63.15 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.523 1.14 . . . . 0.0 109.301 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.419 ' CD1' ' C ' ' A' ' 11' ' ' PHE . 1.6 t80 -127.09 -44.0 1.63 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 0.0 111.055 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.559 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.2 mm -48.94 -40.49 12.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 109.315 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.664 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.7 pt? . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.5 t . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.99 -0.374 . . . . 0.0 109.99 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.416 ' CE ' ' OD2' ' A' ' 10' ' ' ASP . 0.0 OUTLIER -68.4 -45.11 73.54 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.434 1.084 . . . . 0.0 109.249 -179.939 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . 0.51 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.2 t80 -78.29 -26.5 47.05 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.1 . . . . 0.0 110.977 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . 0.56 ' CE2' HG13 ' A' ' 12' ' ' ILE . 35.7 t80 -73.01 -49.02 31.25 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.125 . . . . 0.0 111.039 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.672 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -77.94 -19.81 53.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 110.29 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . 0.416 ' OD2' ' CE ' ' A' ' 6' ' ' LYS . 0.8 OUTLIER -65.45 -15.86 63.05 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 22.6 t80 -126.9 -44.12 1.65 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.438 1.086 . . . . 0.0 111.023 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.56 HG13 ' CE2' ' A' ' 8' ' ' PHE . 12.3 mm -48.86 -40.8 12.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.334 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.672 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.7 pt? . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.611 1.195 . . . . 0.0 109.333 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.9 t . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.947 -0.39 . . . . 0.0 109.947 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.407 ' CD ' ' C ' ' A' ' 6' ' ' LYS . 0.2 OUTLIER -71.41 -44.94 63.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 -179.959 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . 0.486 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.0 t80 -80.75 -33.16 35.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.152 . . . . 0.0 111.031 179.929 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . 0.74 ' CE2' HD13 ' A' ' 12' ' ' ILE . 61.9 t80 -59.25 -48.57 81.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 111.021 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.614 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -79.66 -21.31 44.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.303 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . 0.464 ' O ' HD21 ' A' ' 13' ' ' LEU . 23.8 t70 -60.57 -15.97 33.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.237 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.533 ' CD1' ' C ' ' A' ' 11' ' ' PHE . 0.8 OUTLIER -116.96 -38.68 3.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 110.963 -179.93 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.74 HD13 ' CE2' ' A' ' 8' ' ' PHE . 0.0 OUTLIER -49.31 -46.99 19.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.346 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.614 HD22 ' O ' ' A' ' 9' ' ' ARG . 2.2 pt? . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 78.1 p . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.005 -0.368 . . . . 0.0 110.005 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.407 ' CD ' ' C ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -68.47 -45.23 72.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . 0.46 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.9 t80 -77.05 -39.13 51.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.127 . . . . 0.0 111.001 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . 0.571 ' CD2' HG13 ' A' ' 12' ' ' ILE . 45.4 t80 -55.32 -44.07 75.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 0.0 111.048 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.687 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -81.16 -19.7 42.86 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.467 1.104 . . . . 0.0 110.329 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -65.18 -15.77 62.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.328 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 7.1 t80 -126.73 -44.45 1.66 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 111.045 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.571 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.2 mm -48.72 -41.1 12.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.687 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.7 pt? . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 109.292 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.227 0 N-CA-C 109.966 -0.383 . . . . 0.0 109.966 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 1.4 tmtm? -71.54 -45.18 63.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.12 . . . . 0.0 109.262 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . 0.507 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.9 t80 -77.35 -24.8 50.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 111.0 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . 0.496 ' O ' ' CG1' ' A' ' 12' ' ' ILE . 32.4 t80 -73.06 -40.31 65.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 111.006 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.512 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -84.98 -20.01 31.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.327 179.938 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 24.7 t70 -78.17 -16.38 57.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.339 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.5 t80 -115.12 -18.01 11.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 111.041 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.496 ' CG1' ' O ' ' A' ' 8' ' ' PHE . 2.7 mm -83.1 -42.69 18.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.267 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.512 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.6 pt? . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.366 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.004 -0.369 . . . . 0.0 110.004 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.33 -45.08 70.33 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . 0.489 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.8 t80 -78.09 -30.72 49.74 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 110.975 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . 0.685 ' O ' HD13 ' A' ' 12' ' ' ILE . 38.4 t80 -67.35 -49.08 65.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.981 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.715 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -73.02 -19.93 61.1 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.496 1.122 . . . . 0.0 110.296 179.951 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -62.25 -15.82 49.65 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.518 1.136 . . . . 0.0 109.31 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 7.9 t80 -126.22 -43.86 1.77 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 111.017 -179.953 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.685 HD13 ' O ' ' A' ' 8' ' ' PHE . 1.4 mp -49.72 -41.24 16.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 0.0 109.271 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.715 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.6 pt? . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.145 . . . . 0.0 109.326 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.6 p . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.014 -0.365 . . . . 0.0 110.014 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.406 ' CD ' ' C ' ' A' ' 6' ' ' LYS . 1.3 tmtm? -71.07 -44.97 64.65 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.455 1.097 . . . . 0.0 109.3 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . 0.484 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.0 t80 -77.87 -32.95 52.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.112 . . . . 0.0 111.002 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . 0.726 ' O ' HD13 ' A' ' 12' ' ' ILE . 40.3 t80 -64.46 -49.09 72.78 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.467 1.104 . . . . 0.0 111.013 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.705 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -73.73 -19.89 60.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 110.285 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 47.7 t0 -62.74 -15.76 54.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.152 . . . . 0.0 109.314 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 28.4 t80 -126.53 -42.88 1.78 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 110.975 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.726 HD13 ' O ' ' A' ' 8' ' ' PHE . 1.4 mp -50.55 -40.77 19.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.379 1.049 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.705 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.7 pt? . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.245 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 78.1 p . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.025 -0.361 . . . . 0.0 110.025 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 1.5 tmtm? -72.92 -45.04 60.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.461 1.101 . . . . 0.0 109.285 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . 0.485 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.1 t80 -79.38 -32.65 43.14 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.508 1.13 . . . . 0.0 111.005 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . 0.57 ' CD2' HG13 ' A' ' 12' ' ' ILE . 51.7 t80 -63.46 -48.95 75.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 110.961 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.646 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -76.94 -19.94 56.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.579 1.174 . . . . 0.0 110.26 179.998 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.6 t0 -65.63 -15.91 63.21 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 15.3 t80 -127.89 -43.64 1.51 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 110.932 -179.936 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.57 HG13 ' CD2' ' A' ' 8' ' ' PHE . 7.8 mm -48.95 -39.59 11.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 109.355 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.646 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 0.0 109.326 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.5 t . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 109.983 -0.377 . . . . 0.0 109.983 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.406 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 0.2 OUTLIER -67.07 -45.19 78.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.16 . . . . 0.0 109.271 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' PHE . . . . . 0.483 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.0 t80 -78.39 -33.1 49.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.584 1.178 . . . . 0.0 111.015 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . 0.72 ' O ' HD13 ' A' ' 12' ' ' ILE . 39.4 t80 -64.42 -49.05 73.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.981 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.715 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -73.96 -19.9 60.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 110.246 -179.949 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -62.88 -15.74 56.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.33 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 18.8 t80 -125.9 -43.27 1.85 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 111.07 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.72 HD13 ' O ' ' A' ' 8' ' ' PHE . 1.4 mp -50.37 -41.45 19.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.11 . . . . 0.0 109.285 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.715 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.6 pt? . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.113 . . . . 0.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 2.4 ttm -134.18 153.95 51.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 110.959 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 1.3 ttm-85 -154.95 -57.86 0.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 110.312 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.633 HD12 ' HB2' ' A' ' 8' ' ' PHE . 0.1 OUTLIER -109.22 112.69 24.99 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -161.36 -54.29 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.512 1.133 . . . . 0.0 109.999 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.74 -45.08 72.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 1.14 . . . . 0.0 109.263 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.476 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.4 t80 -79.3 -36.16 40.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 111.008 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.633 ' HB2' HD12 ' A' ' 4' ' ' LEU . 51.7 t80 -59.81 -49.0 79.43 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 110.989 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.653 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.3 OUTLIER -78.02 -19.89 53.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.326 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -65.75 -15.89 63.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 109.26 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 18.2 t80 -127.54 -43.75 1.57 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 1.134 . . . . 0.0 111.014 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.57 HG13 ' CD2' ' A' ' 8' ' ' PHE . 6.9 mm -48.95 -40.06 12.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.564 1.165 . . . . 0.0 109.276 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.653 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? -48.88 -28.43 3.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.154 . . . . 0.0 109.308 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.408 ' H ' HD23 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -86.66 119.06 26.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.128 . . . . 0.0 110.295 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.7 mtp180 -60.81 -52.49 64.87 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.552 1.158 . . . . 0.0 110.303 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.38 151.13 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 109.267 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 109.317 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.241 -0.281 . . . . 0.0 110.241 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -153.18 115.2 4.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.958 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -107.47 -57.61 2.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 110.357 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.517 HD13 ' HA ' ' A' ' 4' ' ' LEU . 0.6 OUTLIER -97.52 102.38 14.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 109.293 179.91 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -149.81 -52.57 0.15 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.482 1.114 . . . . 0.0 109.997 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -75.59 -44.98 40.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.292 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.512 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.9 t80 -81.11 -24.1 37.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 111.013 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.57 ' CD2' HG13 ' A' ' 12' ' ' ILE . 53.3 t80 -72.88 -48.97 32.75 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 110.969 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.644 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -76.56 -19.98 57.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 110.302 179.973 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.5 -16.01 63.24 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 14.0 t80 -127.94 -43.62 1.51 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.559 1.162 . . . . 0.0 110.992 -179.923 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.57 HG13 ' CD2' ' A' ' 8' ' ' PHE . 9.2 mm -48.91 -39.54 11.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 109.284 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.644 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? -48.9 -28.85 4.09 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.564 1.165 . . . . 0.0 109.257 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.404 ' H ' HD23 ' A' ' 13' ' ' LEU . 0.4 OUTLIER -80.79 146.05 31.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 0.0 110.296 -179.952 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -55.09 -44.44 74.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.412 1.07 . . . . 0.0 110.265 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.487 ' N ' ' CE ' ' A' ' 16' ' ' LYS . 4.6 mmpt? -40.39 123.12 1.71 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.353 179.94 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.3 mmtp . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 -179.971 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.276 -0.268 . . . . 0.0 110.276 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -132.95 166.49 22.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.981 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 14.5 mtp180 -72.46 -56.26 5.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 110.295 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.466 HD13 ' HA ' ' A' ' 4' ' ' LEU . 0.8 OUTLIER -103.33 101.58 11.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.34 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 78.1 p -152.15 -51.11 0.11 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.449 1.093 . . . . 0.0 110.019 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.404 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 1.4 tmtm? -77.56 -44.99 26.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 0.0 109.335 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.513 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.9 t80 -81.18 -23.89 37.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 111.044 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.558 ' CD2' HG13 ' A' ' 12' ' ' ILE . 53.3 t80 -73.03 -49.03 31.11 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.463 1.102 . . . . 0.0 111.021 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.645 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.1 OUTLIER -76.47 -19.98 57.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.439 1.087 . . . . 0.0 110.296 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -65.63 -15.85 63.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 109.275 -179.9 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.408 ' CD1' ' C ' ' A' ' 11' ' ' PHE . 1.5 t80 -127.94 -43.59 1.51 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.13 . . . . 0.0 111.023 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.558 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.0 mm -48.97 -39.52 11.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.645 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? -49.0 -28.72 4.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.571 1.17 . . . . 0.0 109.271 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.404 ' H ' HD23 ' A' ' 13' ' ' LEU . 0.4 OUTLIER -88.6 99.43 12.31 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.49 1.119 . . . . 0.0 110.287 179.996 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.401 ' O ' ' C ' ' A' ' 16' ' ' LYS . 1.5 mmp_? -59.21 -49.78 76.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.549 1.156 . . . . 0.0 110.268 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 15' ' ' ARG . 0.0 OUTLIER -40.3 134.38 1.66 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.25 180.0 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.489 1.118 . . . . 0.0 109.266 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.309 -0.256 . . . . 0.0 110.309 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 3.3 mtt -144.43 134.4 23.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.947 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 2.7 ttp180 -53.85 -55.87 22.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 110.313 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.562 HD12 ' HB2' ' A' ' 8' ' ' PHE . 0.1 OUTLIER -100.92 109.77 21.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 109.298 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -163.87 -55.73 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.528 1.143 . . . . 0.0 109.984 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 4.2 tptm -70.74 -45.03 65.6 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 109.301 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.502 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.9 t80 -77.01 -24.08 52.17 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.546 1.154 . . . . 0.0 110.96 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.562 ' HB2' HD12 ' A' ' 4' ' ' LEU . 40.5 t80 -70.39 -49.1 52.57 Favored 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.496 1.122 . . . . 0.0 111.039 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.668 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.9 OUTLIER -75.93 -20.02 58.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 110.262 179.99 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.01 -15.87 62.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.338 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 4.3 t80 -127.16 -43.99 1.62 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.991 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.562 HG13 ' CD2' ' A' ' 8' ' ' PHE . 2.2 mm -48.89 -40.34 12.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.56 1.162 . . . . 0.0 109.294 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.668 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.7 pt? -48.95 -28.11 3.61 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.412 ' H ' HD23 ' A' ' 13' ' ' LEU . 0.0 OUTLIER 51.76 176.26 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.114 . . . . 0.0 110.286 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.404 ' O ' ' C ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -58.5 -54.65 44.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 110.35 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 15' ' ' ARG . 0.0 OUTLIER -40.4 136.73 1.21 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.435 1.084 . . . . 0.0 109.305 179.974 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 5.4 mmmt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.257 -179.967 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 2.5 mmt -100.05 102.63 14.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 111.013 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -87.21 -54.02 4.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 110.266 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.479 HD13 ' HA ' ' A' ' 4' ' ' LEU . 0.5 OUTLIER -96.06 103.04 14.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.385 1.053 . . . . 0.0 109.339 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -144.39 -58.29 0.37 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 110.035 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.402 ' O ' ' CG ' ' A' ' 10' ' ' ASP . 0.0 OUTLIER -69.32 -45.04 70.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.512 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.2 t80 -78.18 -26.31 47.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.15 . . . . 0.0 110.98 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.567 ' CD2' HG13 ' A' ' 12' ' ' ILE . 37.2 t80 -73.14 -49.07 30.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 110.975 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.652 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -78.33 -19.94 52.44 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 110.306 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.402 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 5.8 m-20 -65.5 -15.89 63.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.36 179.944 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 9.0 t80 -127.69 -43.78 1.54 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 111.03 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.567 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.2 mm -48.93 -39.81 11.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.243 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.652 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? -49.01 -28.69 4.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 109.24 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.415 ' H ' HD23 ' A' ' 13' ' ' LEU . 41.5 mt-30 -96.81 89.82 5.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.428 1.08 . . . . 0.0 110.243 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.08 -27.9 61.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 110.275 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.52 117.28 0.79 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.258 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 12.2 mmtm . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.384 179.945 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.253 -0.277 . . . . 0.0 110.253 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -150.1 156.6 41.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.438 1.086 . . . . 0.0 110.991 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 1.4 ttm-85 -77.02 -54.15 6.91 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.394 1.059 . . . . 0.0 110.351 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.453 HD13 ' HA ' ' A' ' 4' ' ' LEU . 0.5 OUTLIER -94.93 103.44 15.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.103 . . . . 0.0 109.381 179.915 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -144.12 -58.81 0.39 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.495 1.122 . . . . 0.0 109.957 -179.915 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.404 ' O ' ' CG ' ' A' ' 10' ' ' ASP . 0.0 OUTLIER -67.43 -45.05 77.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.283 -179.938 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.513 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.1 t80 -79.75 -25.74 40.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 110.971 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.562 ' CD2' HG13 ' A' ' 12' ' ' ILE . 41.7 t80 -73.11 -49.09 30.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 110.945 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.662 ' O ' HD22 ' A' ' 13' ' ' LEU . 2.4 mtm180 -78.03 -19.96 53.36 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 110.276 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.404 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 1.7 m-20 -65.41 -15.82 62.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.288 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 11.0 t80 -127.31 -43.99 1.59 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 111.052 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.562 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.0 mm -48.93 -40.28 12.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.312 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.662 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.7 pt? -48.89 -28.22 3.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.292 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.415 ' H ' HD23 ' A' ' 13' ' ' LEU . 23.7 tt0 -71.17 126.66 30.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.113 . . . . 0.0 110.277 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 6.3 mmp_? -72.08 -53.35 13.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 110.247 -179.937 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.33 121.3 1.36 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.446 1.091 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 4.3 mmmt . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.442 1.089 . . . . 0.0 109.245 -179.998 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 19.1 tt0 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.233 -0.284 . . . . 0.0 110.233 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -135.07 160.48 38.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 111.007 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 4.8 ttm180 -113.5 -53.32 2.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.411 1.07 . . . . 0.0 110.324 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.634 HD12 ' HB2' ' A' ' 8' ' ' PHE . 0.1 OUTLIER -100.76 109.79 21.83 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.51 1.132 . . . . 0.0 109.294 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -160.21 -53.59 0.05 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.974 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.407 ' CD ' ' C ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -70.71 -45.11 65.56 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 109.367 179.946 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.478 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.3 t80 -77.48 -35.09 54.04 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.511 1.132 . . . . 0.0 110.964 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.634 ' HB2' HD12 ' A' ' 4' ' ' LEU . 51.2 t80 -57.93 -49.04 78.13 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 110.958 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.689 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -77.65 -19.81 54.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.397 1.06 . . . . 0.0 110.309 -179.99 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.9 t70 -65.11 -15.74 62.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.092 . . . . 0.0 109.351 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 13.4 t80 -126.31 -44.39 1.73 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.431 1.082 . . . . 0.0 110.957 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.56 HG13 ' CE2' ' A' ' 8' ' ' PHE . 7.8 mm -48.95 -41.51 13.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.56 1.163 . . . . 0.0 109.318 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.689 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.6 pt? -48.84 -27.25 2.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.423 ' H ' HD23 ' A' ' 13' ' ' LEU . 25.1 mt-30 -91.67 113.69 26.02 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.512 1.133 . . . . 0.0 110.304 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 14.4 mmm180 -53.33 -52.14 60.15 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.113 . . . . 0.0 110.342 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.42 122.55 1.61 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.278 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 109.329 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.322 -0.251 . . . . 0.0 110.322 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER 64.21 -88.88 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.995 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 12.5 ttp180 -52.72 -53.77 43.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.287 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.609 HD12 ' HB2' ' A' ' 8' ' ' PHE . 0.2 OUTLIER -98.31 108.14 20.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.311 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 60.5 p -159.81 -50.08 0.05 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.124 . . . . 0.0 109.983 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -77.17 -45.09 27.84 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.51 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.7 t80 -77.28 -22.59 51.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 111.024 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.609 ' HB2' HD12 ' A' ' 4' ' ' LEU . 43.0 t80 -71.19 -48.84 49.21 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.459 1.099 . . . . 0.0 110.997 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.653 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -78.19 -19.98 52.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 110.314 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 19.1 m-20 -65.58 -15.92 63.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.561 1.163 . . . . 0.0 109.296 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 13.6 t80 -127.64 -43.75 1.55 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 111.028 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.558 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.2 mm -48.87 -39.95 11.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.557 1.161 . . . . 0.0 109.311 179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.653 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? -48.93 -28.58 3.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.299 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.41 ' H ' HD23 ' A' ' 13' ' ' LEU . 8.2 mt-30 -87.44 147.3 25.47 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.437 1.086 . . . . 0.0 110.319 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -53.35 -38.33 63.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 0.0 110.286 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.489 ' N ' ' CE ' ' A' ' 16' ' ' LYS . 4.6 mmpt? -40.47 127.69 2.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.442 1.088 . . . . 0.0 109.34 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.546 1.154 . . . . 0.0 109.298 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.326 -0.25 . . . . 0.0 110.326 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 8.2 mtt -155.43 166.39 33.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.439 1.087 . . . . 0.0 111.01 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 29.1 mtm180 -121.47 146.62 46.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 0.0 110.259 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.74 HD12 ' HB2' ' A' ' 8' ' ' PHE . 0.3 OUTLIER 71.61 109.94 0.06 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.474 1.109 . . . . 0.0 109.257 179.96 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 76.1 p -153.97 -53.66 0.1 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.501 1.125 . . . . 0.0 110.02 179.941 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -72.15 -45.12 61.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 109.237 -179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.527 ' CD1' HD11 ' A' ' 4' ' ' LEU . 3.1 t80 -79.03 -34.19 44.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 111.026 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.74 ' HB2' HD12 ' A' ' 4' ' ' LEU . 50.7 t80 -62.19 -49.07 77.27 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.13 . . . . 0.0 111.022 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.641 ' O ' HD22 ' A' ' 13' ' ' LEU . 4.3 mtm180 -77.57 -19.97 54.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 110.226 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -65.66 -15.98 63.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.252 -179.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.6 t80 -128.26 -43.36 1.47 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.55 1.156 . . . . 0.0 110.972 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.552 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.9 mm -49.02 -39.06 11.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 109.285 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.641 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? -49.13 -28.93 4.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 109.333 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 26.6 mm-40 -89.45 128.7 35.99 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.146 . . . . 0.0 110.299 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 22.1 mmm-85 -55.16 -53.68 52.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.11 . . . . 0.0 110.327 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.39 101.43 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 3.1 mp0 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.333 -0.247 . . . . 0.0 110.333 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -53.63 -34.54 58.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 110.985 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 13.3 mtp180 -60.46 -56.11 25.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.479 1.112 . . . . 0.0 110.362 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.526 HD12 ' HB2' ' A' ' 8' ' ' PHE . 0.3 OUTLIER -129.38 109.19 10.88 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.44 1.088 . . . . 0.0 109.314 179.903 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.2 t -158.89 -52.34 0.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.102 . . . . 0.0 110.049 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.402 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 1.2 tmtm? -73.22 -44.98 58.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.495 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.8 t80 -80.1 -31.14 39.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.583 1.177 . . . . 0.0 111.01 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.57 ' CD2' HG13 ' A' ' 12' ' ' ILE . 57.4 t80 -61.88 -49.09 77.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 110.998 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.658 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -79.21 -19.86 49.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.132 . . . . 0.0 110.305 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -65.47 -15.75 62.96 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.102 . . . . 0.0 109.315 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.438 ' O ' ' CG ' ' A' ' 14' ' ' GLN . 26.5 t80 -127.58 -43.88 1.55 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.44 1.088 . . . . 0.0 111.073 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.57 HG13 ' CD2' ' A' ' 8' ' ' PHE . 4.5 mm -48.93 -37.46 9.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.487 1.117 . . . . 0.0 109.328 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.658 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.9 pt? -48.62 -42.81 35.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.438 1.086 . . . . 0.0 109.309 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.465 ' H ' HD23 ' A' ' 13' ' ' LEU . 18.4 pt20 -92.32 136.0 33.56 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.446 1.091 . . . . 0.0 110.23 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -73.76 -43.01 60.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 110.257 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.491 ' N ' ' CE ' ' A' ' 16' ' ' LYS . 4.6 mmpt? -40.4 147.74 0.1 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 5.0 tptt . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 179.996 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 5.3 mtt -143.22 141.83 31.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 110.977 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 9.4 ttp85 -60.29 -59.15 5.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 110.28 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -110.18 103.92 12.68 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.457 1.098 . . . . 0.0 109.328 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -155.45 -54.4 0.09 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.148 . . . . 0.0 109.985 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.14 -44.99 64.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.602 1.189 . . . . 0.0 109.304 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 3.2 t80 -78.41 -25.92 46.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 110.976 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.567 ' CE2' HG13 ' A' ' 12' ' ' ILE . 46.4 t80 -72.86 -49.0 32.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.12 . . . . 0.0 111.014 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.65 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -76.31 -19.93 57.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 110.351 179.933 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.2 t70 -65.46 -16.0 63.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.311 179.936 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 11.7 t80 -127.71 -43.73 1.54 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 110.953 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.567 HG13 ' CE2' ' A' ' 8' ' ' PHE . 12.5 mm -48.92 -39.74 11.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.65 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? -48.95 -28.51 3.91 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.435 1.085 . . . . 0.0 109.321 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.404 ' H ' HD23 ' A' ' 13' ' ' LEU . 8.5 tt0 -71.29 114.5 9.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.296 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.1 mtt180 -72.62 -44.76 61.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 110.285 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -39.92 131.43 1.92 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.15 . . . . 0.0 109.327 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.306 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.314 -0.254 . . . . 0.0 110.314 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 37.1 mtt -89.99 -37.74 14.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.152 . . . . 0.0 111.006 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER 178.39 -58.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 110.291 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.636 HD12 ' HB2' ' A' ' 8' ' ' PHE . 0.1 OUTLIER -101.08 110.07 22.05 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.465 1.103 . . . . 0.0 109.313 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.4 t -162.51 -52.73 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 0.0 109.965 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.406 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 1.4 tmtm? -71.31 -45.13 63.75 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.538 1.149 . . . . 0.0 109.27 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.498 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.7 t80 -78.13 -29.99 49.08 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 0.0 110.994 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.636 ' HB2' HD12 ' A' ' 4' ' ' LEU . 48.6 t80 -63.02 -47.07 84.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 111.053 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.664 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -79.7 -19.74 48.19 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 26.1 t0 -65.68 -15.81 63.15 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.523 1.14 . . . . 0.0 109.301 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.419 ' CD1' ' C ' ' A' ' 11' ' ' PHE . 1.6 t80 -127.09 -44.0 1.63 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 0.0 111.055 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.559 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.2 mm -48.94 -40.49 12.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 109.315 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.664 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.7 pt? -48.96 -27.98 3.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.412 ' H ' HD23 ' A' ' 13' ' ' LEU . 2.9 mm-40 -75.83 138.49 41.17 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.452 1.095 . . . . 0.0 110.312 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.417 ' O ' ' N ' ' A' ' 17' ' ' LYS . 7.5 mmp_? -65.6 -40.78 93.03 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.511 1.132 . . . . 0.0 110.298 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.409 ' C ' ' O ' ' A' ' 15' ' ' ARG . 0.0 OUTLIER -40.08 99.66 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.443 1.09 . . . . 0.0 109.352 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.417 ' N ' ' O ' ' A' ' 15' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 -179.932 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 110.294 -0.261 . . . . 0.0 110.294 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 4.6 mtt -94.77 -35.82 11.95 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 110.998 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 3.6 ttm180 -171.74 -59.94 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.129 . . . . 0.0 110.301 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.481 HD13 ' HA ' ' A' ' 4' ' ' LEU . 0.4 OUTLIER -96.72 103.72 15.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.264 -179.997 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.5 t -145.29 -58.37 0.34 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.437 1.086 . . . . 0.0 109.99 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.416 ' CE ' ' OD2' ' A' ' 10' ' ' ASP . 0.0 OUTLIER -68.4 -45.11 73.54 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.434 1.084 . . . . 0.0 109.249 -179.939 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.51 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.2 t80 -78.29 -26.5 47.05 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.1 . . . . 0.0 110.977 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.56 ' CE2' HG13 ' A' ' 12' ' ' ILE . 35.7 t80 -73.01 -49.02 31.25 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.125 . . . . 0.0 111.039 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.672 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -77.94 -19.81 53.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 110.29 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.416 ' OD2' ' CE ' ' A' ' 6' ' ' LYS . 0.8 OUTLIER -65.45 -15.86 63.05 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 22.6 t80 -126.9 -44.12 1.65 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.438 1.086 . . . . 0.0 111.023 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.56 HG13 ' CE2' ' A' ' 8' ' ' PHE . 12.3 mm -48.86 -40.8 12.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.334 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.672 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.7 pt? -48.91 -27.73 3.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.611 1.195 . . . . 0.0 109.333 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.42 ' H ' HD23 ' A' ' 13' ' ' LEU . 0.1 OUTLIER -78.77 148.07 33.09 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.574 1.171 . . . . 0.0 110.279 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -57.44 -46.9 83.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.459 1.099 . . . . 0.0 110.334 179.954 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 15' ' ' ARG . 0.0 OUTLIER -39.93 135.24 1.33 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 25.3 mmtm . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.567 1.167 . . . . 0.0 109.337 179.986 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 4.8 tt0 . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 110.262 -0.274 . . . . 0.0 110.262 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -158.35 160.19 36.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 111.005 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 14.6 mtt-85 -134.57 -58.24 0.83 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.352 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.428 HD13 ' HA ' ' A' ' 4' ' ' LEU . 0.3 OUTLIER -125.17 105.29 9.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.364 179.965 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.9 t -150.53 -54.65 0.15 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.098 . . . . 0.0 109.947 -179.921 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.407 ' CD ' ' C ' ' A' ' 6' ' ' LYS . 0.2 OUTLIER -71.41 -44.94 63.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 -179.959 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.486 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.0 t80 -80.75 -33.16 35.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.152 . . . . 0.0 111.031 179.929 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.74 ' CE2' HD13 ' A' ' 12' ' ' ILE . 61.9 t80 -59.25 -48.57 81.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 111.021 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.614 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -79.66 -21.31 44.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.303 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.464 ' O ' HD21 ' A' ' 13' ' ' LEU . 23.8 t70 -60.57 -15.97 33.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.237 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.533 ' CD1' ' C ' ' A' ' 11' ' ' PHE . 0.8 OUTLIER -116.96 -38.68 3.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 110.963 -179.93 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.74 HD13 ' CE2' ' A' ' 8' ' ' PHE . 0.0 OUTLIER -49.31 -46.99 19.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.346 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.614 HD22 ' O ' ' A' ' 9' ' ' ARG . 2.2 pt? -48.69 -30.09 5.13 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 54.09 170.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.157 . . . . 0.0 110.309 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.403 ' O ' ' C ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -66.65 -57.01 8.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 110.267 -179.971 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 15' ' ' ARG . 0.1 OUTLIER -40.29 115.09 0.51 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 27.2 mmtt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.335 179.951 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 39.4 mt-10 . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.372 -0.233 . . . . 0.0 110.372 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -138.36 127.61 24.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.966 -179.937 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 21.2 mtp85 -61.01 -57.24 13.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 110.301 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.538 HD13 ' HA ' ' A' ' 4' ' ' LEU . 0.2 OUTLIER -105.57 106.62 17.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.577 1.173 . . . . 0.0 109.355 179.95 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 78.1 p -149.2 -56.93 0.2 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.493 1.12 . . . . 0.0 110.005 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.407 ' CD ' ' C ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -68.47 -45.23 72.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.46 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.9 t80 -77.05 -39.13 51.07 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.127 . . . . 0.0 111.001 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.571 ' CD2' HG13 ' A' ' 12' ' ' ILE . 45.4 t80 -55.32 -44.07 75.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 0.0 111.048 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.687 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -81.16 -19.7 42.86 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.467 1.104 . . . . 0.0 110.329 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -65.18 -15.77 62.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.518 1.136 . . . . 0.0 109.328 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 7.1 t80 -126.73 -44.45 1.66 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 111.045 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.571 HG13 ' CD2' ' A' ' 8' ' ' PHE . 3.2 mm -48.72 -41.1 12.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.687 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.7 pt? -48.84 -27.68 3.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 109.292 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.42 ' H ' HD23 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -77.81 150.6 34.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 110.247 -179.915 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.408 ' O ' ' C ' ' A' ' 16' ' ' LYS . 17.2 mmm180 -73.16 -48.28 36.74 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 110.232 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 15' ' ' ARG . 0.0 OUTLIER -40.03 131.85 1.92 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.56 1.163 . . . . 0.0 109.284 -179.962 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 10.7 mmtm . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 109.338 -179.958 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.327 -0.249 . . . . 0.0 110.327 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -150.09 124.35 9.51 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.47 1.106 . . . . 0.0 111.012 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 14.2 mtt180 -43.48 -67.52 0.27 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.557 1.161 . . . . 0.0 110.337 179.953 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.581 HD12 ' HB2' ' A' ' 8' ' ' PHE . 0.1 OUTLIER -109.8 108.71 19.14 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.149 . . . . 0.0 109.261 -179.948 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -162.83 -52.72 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.547 1.155 . . . . 0.0 109.966 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 1.4 tmtm? -71.54 -45.18 63.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.12 . . . . 0.0 109.262 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.507 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 1.9 t80 -77.35 -24.8 50.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 111.0 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.581 ' HB2' HD12 ' A' ' 4' ' ' LEU . 32.4 t80 -73.06 -40.31 65.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 111.006 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.512 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -84.98 -20.01 31.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.327 179.938 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 24.7 t70 -78.17 -16.38 57.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.339 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.5 t80 -115.12 -18.01 11.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 111.041 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.496 ' CG1' ' O ' ' A' ' 8' ' ' PHE . 2.7 mm -83.1 -42.69 18.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.267 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.512 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.6 pt? -48.84 -26.09 2.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.366 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.415 ' H ' HD23 ' A' ' 13' ' ' LEU . 5.2 mm100 -85.18 105.94 16.25 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.534 1.146 . . . . 0.0 110.276 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -68.56 -35.18 77.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.446 1.091 . . . . 0.0 110.254 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.06 132.01 1.92 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.141 . . . . 0.0 109.347 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 21.5 mmtt . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.337 -179.989 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 110.306 -0.257 . . . . 0.0 110.306 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -143.32 148.28 36.06 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 110.981 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 2.9 ttm180 -41.68 -53.68 3.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 1.166 . . . . 0.0 110.298 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.58 HD12 ' HB2' ' A' ' 8' ' ' PHE . 0.1 OUTLIER -101.36 108.95 20.71 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.293 -179.962 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -160.57 -54.12 0.05 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 110.004 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.33 -45.08 70.33 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.489 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 2.8 t80 -78.09 -30.72 49.74 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 110.975 -179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.685 ' O ' HD13 ' A' ' 12' ' ' ILE . 38.4 t80 -67.35 -49.08 65.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.981 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.715 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -73.02 -19.93 61.1 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.496 1.122 . . . . 0.0 110.296 179.951 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -62.25 -15.82 49.65 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.518 1.136 . . . . 0.0 109.31 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 7.9 t80 -126.22 -43.86 1.77 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 111.017 -179.953 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.685 HD13 ' O ' ' A' ' 8' ' ' PHE . 1.4 mp -49.72 -41.24 16.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 0.0 109.271 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.715 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.6 pt? -48.84 -27.23 2.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.145 . . . . 0.0 109.326 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.428 ' H ' HD23 ' A' ' 13' ' ' LEU . 1.0 OUTLIER 57.61 159.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 1.109 . . . . 0.0 110.264 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.8 mmp_? -57.03 -54.65 44.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.138 . . . . 0.0 110.296 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -40.38 136.19 1.32 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 109.254 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.465 1.103 . . . . 0.0 109.233 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 110.333 -0.247 . . . . 0.0 110.333 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 5.2 mtm -135.26 102.49 5.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.429 1.08 . . . . 0.0 110.975 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 16.0 mtp180 -91.83 -56.38 3.11 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 0.0 110.344 179.952 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.543 HD12 ' HB2' ' A' ' 8' ' ' PHE . 0.2 OUTLIER -107.37 107.88 18.98 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 109.288 179.982 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.6 p -158.56 -53.71 0.07 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.095 . . . . 0.0 110.014 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.406 ' CD ' ' C ' ' A' ' 6' ' ' LYS . 1.3 tmtm? -71.07 -44.97 64.65 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.455 1.097 . . . . 0.0 109.3 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.484 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.0 t80 -77.87 -32.95 52.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.112 . . . . 0.0 111.002 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.726 ' O ' HD13 ' A' ' 12' ' ' ILE . 40.3 t80 -64.46 -49.09 72.78 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.467 1.104 . . . . 0.0 111.013 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.705 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -73.73 -19.89 60.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 110.285 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 47.7 t0 -62.74 -15.76 54.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.152 . . . . 0.0 109.314 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 28.4 t80 -126.53 -42.88 1.78 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 110.975 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.726 HD13 ' O ' ' A' ' 8' ' ' PHE . 1.4 mp -50.55 -40.77 19.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.379 1.049 . . . . 0.0 109.307 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.705 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.7 pt? -48.82 -27.7 3.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.245 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.421 ' H ' HD23 ' A' ' 13' ' ' LEU . 0.0 OUTLIER 50.59 178.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 110.346 -179.934 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.3 mmp_? -54.85 -54.84 37.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 110.331 -179.927 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.47 141.29 0.55 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 109.343 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.4 tptp . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.259 -179.928 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 20.7 pt-20 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.307 -0.257 . . . . 0.0 110.307 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -114.64 -36.37 4.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 110.994 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 11.0 mtp180 -72.54 -58.92 3.0 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.436 1.085 . . . . 0.0 110.352 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.533 HD13 ' HA ' ' A' ' 4' ' ' LEU . 0.4 OUTLIER -88.11 104.09 16.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.139 . . . . 0.0 109.326 179.952 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 78.1 p -148.4 -53.97 0.19 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 0.0 110.025 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 1.5 tmtm? -72.92 -45.04 60.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.461 1.101 . . . . 0.0 109.285 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.485 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.1 t80 -79.38 -32.65 43.14 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.508 1.13 . . . . 0.0 111.005 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.57 ' CD2' HG13 ' A' ' 12' ' ' ILE . 51.7 t80 -63.46 -48.95 75.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 110.961 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.646 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -76.94 -19.94 56.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.579 1.174 . . . . 0.0 110.26 179.998 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.6 t0 -65.63 -15.91 63.21 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 15.3 t80 -127.89 -43.64 1.51 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 110.932 -179.936 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.57 HG13 ' CD2' ' A' ' 8' ' ' PHE . 7.8 mm -48.95 -39.59 11.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 109.355 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.646 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.8 pt? -48.96 -28.7 4.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 0.0 109.326 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.404 ' H ' HD23 ' A' ' 13' ' ' LEU . 0.4 OUTLIER -100.33 126.87 46.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.429 1.081 . . . . 0.0 110.359 179.961 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -73.92 -52.59 12.41 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 0.0 110.34 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -40.41 155.37 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.122 . . . . 0.0 109.275 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 4.2 mmtt . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.412 1.07 . . . . 0.0 109.259 -179.981 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.287 -0.264 . . . . 0.0 110.287 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -119.47 128.73 54.27 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.512 1.133 . . . . 0.0 111.028 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -79.62 -57.17 3.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 110.341 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.426 HD13 ' HA ' ' A' ' 4' ' ' LEU . 0.2 OUTLIER -106.58 105.73 15.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 109.245 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.5 t -152.15 -57.44 0.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.983 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.406 ' C ' ' CD ' ' A' ' 6' ' ' LYS . 0.2 OUTLIER -67.07 -45.19 78.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.16 . . . . 0.0 109.271 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.483 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 3.0 t80 -78.39 -33.1 49.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.584 1.178 . . . . 0.0 111.015 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . 0.72 ' O ' HD13 ' A' ' 12' ' ' ILE . 39.4 t80 -64.42 -49.05 73.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.981 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.715 ' O ' HD22 ' A' ' 13' ' ' LEU . 0.0 OUTLIER -73.96 -19.9 60.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 110.246 -179.949 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -62.88 -15.74 56.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.33 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 18.8 t80 -125.9 -43.27 1.85 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 111.07 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.72 HD13 ' O ' ' A' ' 8' ' ' PHE . 1.4 mp -50.37 -41.45 19.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.11 . . . . 0.0 109.285 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.715 HD22 ' O ' ' A' ' 9' ' ' ARG . 1.6 pt? -48.85 -27.23 2.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.113 . . . . 0.0 109.305 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.426 ' H ' HD23 ' A' ' 13' ' ' LEU . 8.5 mt-30 -122.69 104.57 9.41 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.482 1.114 . . . . 0.0 110.299 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -70.08 -31.98 69.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 110.284 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.48 -76.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.582 1.176 . . . . 0.0 109.271 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.5 tppt? . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 109.317 -179.95 . . . . . . . . 0 0 . 1 stop_ save_