data_2b0y_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 2b0y _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 ' 3' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -76.77 -21.34 55.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.438 1.086 . . . . 0.0 109.287 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -62.46 -30.79 71.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 109.34 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.1 -20.6 59.38 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.478 1.111 . . . . 0.0 110.368 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 3.8 t60 -75.5 -22.4 57.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.16 . . . . 0.0 109.611 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.62 -29.94 69.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 109.281 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -70.66 -21.76 62.57 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.459 1.099 . . . . 0.0 111.04 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.06 -24.42 59.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 110.31 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.41 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -75.87 -15.48 60.21 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.468 1.105 . . . . 0.0 110.0 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -87.34 -13.55 43.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.586 1.179 . . . . 0.0 110.997 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' PHE . . . . . 0.514 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.89 -50.56 62.36 Favored Pre-proline 0 C--N 1.326 -0.414 0 O-C-N 124.471 1.107 . . . . 0.0 110.975 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' PRO . . . . . 0.514 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -74.99 -22.68 14.58 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.592 1.838 . . . . 0.0 111.024 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -85.6 -24.76 27.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 110.003 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 11.1 t -82.8 -22.07 34.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 110.042 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.142 . . . . 0.0 110.304 -179.957 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 37.1 tttt . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.52 -21.59 65.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.27 -30.91 71.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 4.6 ttp180 -75.1 -20.58 59.39 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 110.317 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 1.9 t-80 -75.49 -22.41 57.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.426 1.079 . . . . 0.0 109.609 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.36 -30.23 69.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.289 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -65.37 -23.79 67.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 111.002 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 33.8 mtt-85 -70.75 -23.36 62.41 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.409 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 24.8 t -75.77 -15.35 60.28 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.594 1.184 . . . . 0.0 109.998 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.33 -13.62 43.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.448 1.093 . . . . 0.0 111.001 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.89 -50.58 62.22 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 0.0 110.986 179.99 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.4 Cg_endo -75.0 -22.69 14.54 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.502 1.791 . . . . 0.0 110.972 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 22.1 t -85.63 -24.72 27.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 109.997 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 88.2 p -80.81 -19.17 45.29 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.458 1.099 . . . . 0.0 109.948 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.44 1.088 . . . . 0.0 110.331 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.358 -0.608 . . . . 0.0 109.358 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -78.38 -21.33 49.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.269 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.3 tt -62.51 -30.87 71.6 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.1 mpp_? -75.07 -20.69 59.41 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.501 1.126 . . . . 0.0 110.328 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -75.36 -22.46 57.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.414 1.071 . . . . 0.0 109.62 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.59 -30.01 69.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -68.18 -23.38 64.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.095 . . . . 0.0 110.968 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -72.04 -23.77 61.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.37 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.419 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 3.6 t -75.7 -15.52 60.29 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.126 . . . . 0.0 110.004 179.946 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.34 -13.54 43.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.93 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' PHE . . . . . 0.516 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.93 -50.5 62.39 Favored Pre-proline 0 C--N 1.324 -0.532 0 O-C-N 124.555 1.16 . . . . 0.0 111.01 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' PRO . . . . . 0.516 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -75.04 -22.68 14.49 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.493 1.786 . . . . 0.0 111.058 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 3.3 m -85.6 -24.69 27.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 110.016 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -67.43 -19.92 65.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.042 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 110.31 -179.989 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -70.6 -21.55 62.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -62.31 -30.8 71.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.319 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.11 -20.62 59.36 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 110.251 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -75.52 -22.36 57.2 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.464 1.102 . . . . 0.0 109.55 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.41 -30.3 70.03 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.138 . . . . 0.0 109.311 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -65.21 -23.78 67.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 110.989 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 16.7 ttm-85 -70.76 -23.42 62.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 110.313 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.409 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 28.8 t -75.67 -15.29 60.34 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.435 1.084 . . . . 0.0 110.033 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' MET . . . . . 0.418 ' HE3' ' CB ' ' A' ' 15' ' ' SER . 1.3 mmt -87.31 -13.71 42.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.962 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' PHE . . . . . 0.516 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.98 -50.48 62.09 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.433 1.083 . . . . 0.0 110.984 -179.94 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' PRO . . . . . 0.516 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -75.01 -22.72 14.5 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.441 1.759 . . . . 0.0 110.964 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' SER . . . . . 0.418 ' CB ' ' HE3' ' A' ' 12' ' ' MET . 11.8 t -85.61 -24.67 27.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.458 1.099 . . . . 0.0 110.01 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 5.0 m -74.22 -9.72 58.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 110.004 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 0.0 110.258 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -68.12 -21.36 64.94 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.473 1.108 . . . . 0.0 109.356 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.3 mt -62.55 -30.81 71.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.427 1.08 . . . . 0.0 109.285 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.2 mpt_? -75.08 -20.65 59.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 110.292 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -75.49 -22.34 57.3 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.559 1.162 . . . . 0.0 109.612 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.7 -29.9 69.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 109.304 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -70.6 -21.84 62.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 111.004 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -74.11 -24.35 59.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.135 . . . . 0.0 110.276 -179.933 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.414 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 18.0 t -75.88 -15.56 60.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.416 1.072 . . . . 0.0 109.981 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.26 -13.56 43.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 111.004 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.91 -50.58 62.12 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.118 . . . . 0.0 110.982 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -74.94 -22.65 14.73 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.461 1.769 . . . . 0.0 111.061 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.2 m -85.72 -24.69 26.85 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.955 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 29.3 t -76.11 -22.0 56.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.56 1.163 . . . . 0.0 110.01 179.943 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.395 1.059 . . . . 0.0 110.326 -179.97 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -80.84 -21.52 40.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.09 . . . . 0.0 109.273 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.4 tp -62.38 -30.85 71.49 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 0.0 109.288 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.04 -20.67 59.47 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.529 1.143 . . . . 0.0 110.309 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -75.42 -22.39 57.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.438 1.086 . . . . 0.0 109.581 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.34 -30.28 70.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 109.364 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -65.38 -23.7 67.04 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.486 1.117 . . . . 0.0 110.95 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 6.3 mmt180 -70.83 -23.28 62.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.319 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.41 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -75.75 -15.37 60.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.42 1.075 . . . . 0.0 109.964 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.32 -13.69 42.9 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.47 1.106 . . . . 0.0 110.998 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' PHE . . . . . 0.518 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.92 -50.52 62.35 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.42 1.075 . . . . 0.0 111.001 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' PRO . . . . . 0.518 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -74.97 -22.75 14.56 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.52 1.8 . . . . 0.0 111.01 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 50.5 m -85.65 -24.64 26.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 110.01 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 46.2 t -78.7 -18.21 54.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.552 1.158 . . . . 0.0 109.966 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.512 1.132 . . . . 0.0 110.284 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -67.03 -21.11 65.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.36 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.64 -30.83 71.66 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.518 1.136 . . . . 0.0 109.255 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 8.4 mmt-85 -75.05 -20.73 59.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 110.315 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -75.45 -22.34 57.39 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 0.0 109.641 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.39 -30.31 70.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 109.341 179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -65.25 -23.69 67.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 111.031 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.87 -23.22 62.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 0.0 110.307 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.413 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 26.2 t -75.77 -15.5 60.25 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.568 1.167 . . . . 0.0 109.944 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.27 -13.59 43.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.446 1.092 . . . . 0.0 111.021 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' PHE . . . . . 0.516 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.88 -50.59 62.27 Favored Pre-proline 0 C--N 1.326 -0.437 0 O-C-N 124.523 1.139 . . . . 0.0 110.99 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' PRO . . . . . 0.516 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.01 -22.74 14.48 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.486 1.782 . . . . 0.0 110.987 -179.93 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 11.4 t -85.55 -24.69 27.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 0.0 109.994 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -65.76 -14.13 60.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 109.93 -179.911 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 0.0 110.396 179.952 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -75.45 -21.18 58.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.587 1.179 . . . . 0.0 109.33 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.58 -30.83 71.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.138 . . . . 0.0 109.299 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -75.04 -20.7 59.45 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.576 1.172 . . . . 0.0 110.353 179.946 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -75.49 -22.42 57.21 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.531 1.144 . . . . 0.0 109.568 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.37 -30.3 70.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 109.272 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -65.33 -23.63 67.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 110.96 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -70.94 -23.16 62.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 110.287 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.411 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 1.0 OUTLIER -75.76 -15.45 60.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 109.995 179.948 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -87.28 -13.55 43.38 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.577 1.173 . . . . 0.0 111.014 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -65.0 -50.52 61.78 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.104 . . . . 0.0 110.96 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.1 Cg_endo -74.98 -22.69 14.58 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.485 1.781 . . . . 0.0 111.025 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -85.74 -24.57 26.86 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.545 1.153 . . . . 0.0 110.008 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -67.51 -19.98 65.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 110.039 179.879 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.507 1.129 . . . . 0.0 110.303 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 1.2 tttm . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -83.87 -21.32 32.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.42 -30.86 71.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.335 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.07 -20.6 59.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 110.337 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 4.9 m80 -75.51 -22.34 57.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 109.559 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.72 -29.97 69.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 0.0 109.255 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -69.05 -22.74 64.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.566 1.166 . . . . 0.0 110.985 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . 0.534 ' NH1' ' CD2' ' A' ' 13' ' ' PHE . 1.0 OUTLIER -72.89 -23.99 60.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 110.27 -179.938 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.415 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 2.4 t -75.74 -15.51 60.27 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.52 1.138 . . . . 0.0 110.001 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.28 -13.65 43.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.113 . . . . 0.0 111.001 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' PHE . . . . . 0.534 ' CD2' ' NH1' ' A' ' 10' ' ' ARG . 0.2 OUTLIER -64.84 -50.58 62.6 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 111.001 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.4 Cg_endo -75.01 -22.7 14.51 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.491 1.785 . . . . 0.0 110.972 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 42.5 t -85.67 -24.61 26.97 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.459 1.099 . . . . 0.0 110.042 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.2 m -73.02 -16.07 61.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.988 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 110.266 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 5.0 mmtt . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -84.49 -21.12 30.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.555 1.159 . . . . 0.0 109.301 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -62.62 -30.83 71.65 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.561 1.163 . . . . 0.0 109.289 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -75.11 -20.64 59.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.275 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 8.3 m80 -75.44 -22.35 57.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 109.674 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.39 -30.29 70.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 109.304 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -65.28 -23.8 67.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 111.0 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 11.5 ttt180 -70.74 -23.44 62.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 110.293 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.416 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.3 OUTLIER -75.65 -15.38 60.33 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.142 . . . . 0.0 109.988 -179.98 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.29 -13.66 43.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.956 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' PHE . . . . . 0.518 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.85 -50.57 62.62 Favored Pre-proline 0 C--N 1.324 -0.537 0 O-C-N 124.513 1.133 . . . . 0.0 111.073 179.945 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' PRO . . . . . 0.518 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -75.05 -22.66 14.49 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.551 1.817 . . . . 0.0 111.045 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -85.62 -24.71 27.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.981 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -67.65 -20.53 65.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 1.148 . . . . 0.0 110.002 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 110.297 -179.996 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 11.1 mtpt . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -70.95 -21.33 62.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.68 -30.74 71.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 109.305 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.09 -20.69 59.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.429 1.081 . . . . 0.0 110.264 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 15.3 m-70 -75.51 -22.31 57.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.167 . . . . 0.0 109.538 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.43 -30.33 70.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 109.272 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -65.12 -23.62 67.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.567 1.167 . . . . 0.0 110.978 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.85 -23.3 62.3 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.587 1.179 . . . . 0.0 110.248 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.408 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 4.2 t -75.77 -15.4 60.27 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.534 1.146 . . . . 0.0 109.975 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.32 -13.64 43.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 110.975 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.93 -50.52 62.24 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 110.968 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.01 -22.71 14.5 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.547 1.814 . . . . 0.0 110.998 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 21.8 t -85.59 -24.64 27.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 110.097 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 26.8 p -75.4 -22.03 57.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.994 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 58.6 tt0 . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.517 1.135 . . . . 0.0 110.325 -179.98 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 18.1 mttt . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.353 -0.61 . . . . 0.0 109.353 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -80.56 -20.87 42.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.259 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.2 mp -62.91 -30.75 71.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 109.264 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.21 -20.59 59.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.284 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 26.6 m-70 -75.49 -22.29 57.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.563 1.164 . . . . 0.0 109.614 179.911 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.44 -30.26 69.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.321 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -65.21 -23.77 67.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 111.001 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 15.3 ttt-85 -70.78 -23.34 62.38 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 110.307 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.416 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.3 OUTLIER -75.83 -15.31 60.25 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.918 -179.913 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.34 -13.62 43.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.143 . . . . 0.0 110.989 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.93 -50.52 62.28 Favored Pre-proline 0 C--N 1.324 -0.526 0 O-C-N 124.564 1.165 . . . . 0.0 110.996 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -74.99 -22.76 14.49 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.477 1.777 . . . . 0.0 110.99 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.8 t -85.6 -24.59 27.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 110.058 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 30.4 t -78.67 -21.16 48.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 110.035 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 . . . . . 0 C--N 1.326 -0.413 0 O-C-N 124.473 1.108 . . . . 0.0 110.306 179.986 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 10.1 tttt . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.268 -0.641 . . . . 0.0 109.268 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -72.07 -21.2 61.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -62.55 -30.84 71.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.305 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -75.07 -20.66 59.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.48 -22.37 57.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 109.569 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.48 -30.18 69.82 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.096 . . . . 0.0 109.279 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -65.69 -23.95 66.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 110.986 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.79 -23.24 62.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 110.371 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.411 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 29.0 t -75.76 -15.5 60.26 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.541 1.151 . . . . 0.0 109.959 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -87.29 -13.58 43.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 110.957 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.89 -50.49 62.72 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.568 1.167 . . . . 0.0 111.006 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.02 -22.7 14.49 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.575 1.829 . . . . 0.0 111.032 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -85.67 -24.66 26.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 109.956 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 20.4 t -66.22 -13.79 60.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 109.921 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.453 1.096 . . . . 0.0 110.33 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -65.57 -21.12 66.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 109.258 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.63 -30.87 71.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.264 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -75.04 -20.65 59.48 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.455 1.097 . . . . 0.0 110.331 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 25.1 m-70 -75.53 -22.38 57.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.566 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.34 -30.33 70.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 109.322 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -65.27 -23.73 67.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 110.997 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.78 -23.31 62.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.074 . . . . 0.0 110.373 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.409 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -75.76 -15.39 60.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 109.978 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.3 -13.6 43.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 110.979 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' PHE . . . . . 0.514 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.91 -50.64 61.8 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.926 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' PRO . . . . . 0.514 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.4 Cg_endo -74.93 -22.7 14.69 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.455 1.766 . . . . 0.0 111.042 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 48.0 t -85.67 -24.68 26.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 110.017 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -70.27 -17.23 63.1 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 0.0 109.981 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 110.282 -179.954 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -70.9 -21.06 62.43 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.575 1.172 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.58 -30.85 71.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.6 mtt180 -75.15 -20.61 59.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.432 1.082 . . . . 0.0 110.275 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 2.4 m80 -75.44 -22.5 57.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.391 1.057 . . . . 0.0 109.603 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.29 -30.22 70.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.324 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -65.3 -23.71 67.09 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.502 1.127 . . . . 0.0 111.024 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 21.7 mtp180 -70.76 -23.31 62.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 110.386 179.906 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.408 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 35.5 t -75.73 -15.37 60.29 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.515 1.134 . . . . 0.0 109.993 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.35 -13.6 43.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.531 1.145 . . . . 0.0 110.968 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.94 -50.56 61.94 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 110.983 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.5 Cg_endo -75.01 -22.63 14.59 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.494 1.787 . . . . 0.0 111.015 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 13.2 t -85.61 -24.69 27.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.957 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 7.6 t -84.17 -12.18 55.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.409 1.068 . . . . 0.0 109.912 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.37 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 6.1 mttt . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -82.27 -21.47 36.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.136 . . . . 0.0 109.309 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.45 -30.76 71.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.278 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -75.14 -20.62 59.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 110.291 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -75.53 -22.39 57.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.547 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.33 -30.34 70.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -65.25 -23.67 67.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 111.028 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.83 -23.26 62.31 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 1.124 . . . . 0.0 110.397 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.419 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 13.2 t -75.65 -15.46 60.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 110.035 179.898 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.7 mtm -87.29 -13.61 43.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.126 . . . . 0.0 111.02 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.9 -50.58 62.22 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.419 1.074 . . . . 0.0 110.977 -179.984 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.05 -22.64 14.52 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.497 1.788 . . . . 0.0 110.967 -179.924 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 34.7 t -85.66 -24.68 26.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.576 1.173 . . . . 0.0 109.966 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -67.07 -15.25 63.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.603 1.19 . . . . 0.0 110.028 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 11.7 tt0 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 110.312 179.975 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 31.3 mttp . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -69.75 -21.48 63.45 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.582 1.176 . . . . 0.0 109.305 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 10.2 tp -62.32 -30.78 71.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 109.379 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -75.14 -20.62 59.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.147 . . . . 0.0 110.309 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 3.9 m80 -75.5 -22.32 57.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 109.535 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.43 -30.33 70.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.438 1.086 . . . . 0.0 109.201 -179.945 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -65.25 -23.79 67.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 0.0 110.945 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 96.2 mtt180 -70.75 -23.37 62.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.409 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 2.4 t -75.73 -15.44 60.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.13 . . . . 0.0 109.998 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.25 -13.61 43.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 0.0 111.021 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' PHE . . . . . 0.516 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.9 -50.54 62.37 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 110.993 179.996 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' PRO . . . . . 0.516 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.4 Cg_endo -75.03 -22.66 14.53 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.406 1.74 . . . . 0.0 111.009 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.4 t -85.64 -24.73 26.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 110.041 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.88 -18.13 65.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.024 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 110.394 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -71.48 -21.33 61.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.235 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.9 mm? -62.53 -30.83 71.58 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.501 1.126 . . . . 0.0 109.293 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.3 mtm180 -75.09 -20.64 59.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.119 . . . . 0.0 110.293 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 12.5 m80 -75.45 -22.42 57.31 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.553 1.158 . . . . 0.0 109.601 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.36 -30.27 70.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 109.323 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.7 m-85 -65.3 -23.68 67.09 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.479 1.112 . . . . 0.0 111.017 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.95 -23.27 62.2 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 110.236 -179.944 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.42 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 8.0 t -75.69 -15.45 60.3 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 0.0 110.037 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -87.28 -13.63 43.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.152 . . . . 0.0 110.979 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' PHE . . . . . 0.514 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.92 -50.54 62.25 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 111.002 -179.958 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' PRO . . . . . 0.514 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.1 Cg_endo -75.06 -22.65 14.49 Favored 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.585 1.834 . . . . 0.0 110.965 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.7 t -85.63 -24.65 27.03 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.427 1.079 . . . . 0.0 110.037 179.945 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.97 -16.19 63.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.922 -179.924 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 110.292 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 13.4 mttt . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 109.241 -0.652 . . . . 0.0 109.241 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -73.88 -21.5 60.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -62.33 -30.79 71.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.299 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.19 -20.64 59.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.415 1.072 . . . . 0.0 110.22 -179.929 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.48 -22.29 57.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.518 1.136 . . . . 0.0 109.657 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.42 -30.31 70.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.15 . . . . 0.0 109.277 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -65.29 -23.7 67.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.44 1.087 . . . . 0.0 110.96 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -70.91 -23.16 62.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.306 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.411 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 46.9 t -75.88 -15.35 60.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.957 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.3 -13.59 43.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.103 . . . . 0.0 110.98 179.954 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.94 -50.5 62.29 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.44 1.088 . . . . 0.0 111.027 -179.97 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -75.05 -22.63 14.52 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.533 1.807 . . . . 0.0 111.035 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 18.0 m -85.65 -24.74 26.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.554 1.159 . . . . 0.0 109.969 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 40.1 t -81.51 -10.31 59.5 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 0.0 109.989 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 110.239 -179.957 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -72.96 -21.27 60.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.326 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.53 -30.81 71.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.525 1.141 . . . . 0.0 109.282 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.11 -20.64 59.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.315 179.941 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.43 -22.43 57.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.122 . . . . 0.0 109.561 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.48 -30.17 69.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 0.0 109.259 -179.901 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -65.48 -23.93 67.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 110.978 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 4.3 mmm180 -73.16 -24.07 60.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.485 1.115 . . . . 0.0 110.279 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.408 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.0 OUTLIER -75.85 -15.79 60.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.969 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -87.26 -13.52 43.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 110.991 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' PHE . . . . . 0.518 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.84 -50.53 62.88 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.438 1.087 . . . . 0.0 111.052 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' PRO . . . . . 0.518 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.09 -22.6 14.49 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.497 1.788 . . . . 0.0 111.012 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 40.2 t -85.68 -24.7 26.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.426 1.079 . . . . 0.0 109.957 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -69.56 -21.29 63.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.12 . . . . 0.0 110.005 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 24.0 mt-10 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.288 179.983 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.7 mpt_? . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.325 -0.25 . . . . 0.0 110.325 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 50.2 m -85.49 -18.11 34.48 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.518 1.136 . . . . 0.0 109.971 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -76.43 -19.16 58.37 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.543 1.152 . . . . 0.0 109.294 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -76.77 -21.34 55.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.438 1.086 . . . . 0.0 109.287 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -62.46 -30.79 71.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 109.34 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.1 -20.6 59.38 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.478 1.111 . . . . 0.0 110.368 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 3.8 t60 -75.5 -22.4 57.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.16 . . . . 0.0 109.611 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.62 -29.94 69.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 109.281 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -70.66 -21.76 62.57 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.459 1.099 . . . . 0.0 111.04 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.06 -24.42 59.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 110.31 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.41 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -75.87 -15.48 60.21 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.468 1.105 . . . . 0.0 110.0 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -87.34 -13.55 43.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.586 1.179 . . . . 0.0 110.997 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' PHE . . . . . 0.514 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.89 -50.56 62.36 Favored Pre-proline 0 C--N 1.326 -0.414 0 O-C-N 124.471 1.107 . . . . 0.0 110.975 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . 0.514 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -74.99 -22.68 14.58 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.592 1.838 . . . . 0.0 111.024 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -85.6 -24.76 27.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 110.003 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 11.1 t -82.8 -22.07 34.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 110.042 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.142 . . . . 0.0 110.304 -179.957 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -94.33 9.6 37.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.995 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 37.1 tttt -65.01 -22.32 66.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 109.283 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.52 -21.59 65.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.27 -30.91 71.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 4.6 ttp180 -75.1 -20.58 59.39 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 110.317 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 1.9 t-80 -75.49 -22.41 57.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.426 1.079 . . . . 0.0 109.609 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.36 -30.23 69.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.289 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -65.37 -23.79 67.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 111.002 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 33.8 mtt-85 -70.75 -23.36 62.41 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.409 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 24.8 t -75.77 -15.35 60.28 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.594 1.184 . . . . 0.0 109.998 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.33 -13.62 43.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.448 1.093 . . . . 0.0 111.001 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.89 -50.58 62.22 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 0.0 110.986 179.99 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.4 Cg_endo -75.0 -22.69 14.54 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.502 1.791 . . . . 0.0 110.972 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 22.1 t -85.63 -24.72 27.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 109.997 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 88.2 p -80.81 -19.17 45.29 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.458 1.099 . . . . 0.0 109.948 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.44 1.088 . . . . 0.0 110.331 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.314 -0.254 . . . . 0.0 110.314 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 62.2 m -79.73 -6.12 56.62 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 109.955 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -85.0 7.87 19.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.104 . . . . 0.0 109.358 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -78.38 -21.33 49.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.269 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.3 tt -62.51 -30.87 71.6 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.1 mpp_? -75.07 -20.69 59.41 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.501 1.126 . . . . 0.0 110.328 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -75.36 -22.46 57.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.414 1.071 . . . . 0.0 109.62 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.59 -30.01 69.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -68.18 -23.38 64.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.095 . . . . 0.0 110.968 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -72.04 -23.77 61.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.37 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.419 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 3.6 t -75.7 -15.52 60.29 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.126 . . . . 0.0 110.004 179.946 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.34 -13.54 43.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.93 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' PHE . . . . . 0.516 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.93 -50.5 62.39 Favored Pre-proline 0 C--N 1.324 -0.532 0 O-C-N 124.555 1.16 . . . . 0.0 111.01 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . 0.516 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -75.04 -22.68 14.49 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.493 1.786 . . . . 0.0 111.058 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 3.3 m -85.6 -24.69 27.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 110.016 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -67.43 -19.92 65.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.042 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 110.31 -179.989 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 6.1 mmm180 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.327 -0.249 . . . . 0.0 110.327 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -81.71 -20.63 39.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 0.0 109.979 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -66.65 -19.64 65.81 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.515 1.135 . . . . 0.0 109.329 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -70.6 -21.55 62.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -62.31 -30.8 71.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.319 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.11 -20.62 59.36 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 110.251 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -75.52 -22.36 57.2 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.464 1.102 . . . . 0.0 109.55 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.41 -30.3 70.03 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.138 . . . . 0.0 109.311 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -65.21 -23.78 67.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 110.989 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 16.7 ttm-85 -70.76 -23.42 62.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 110.313 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.409 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 28.8 t -75.67 -15.29 60.34 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.435 1.084 . . . . 0.0 110.033 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.418 ' HE3' ' CB ' ' A' ' 15' ' ' SER . 1.3 mmt -87.31 -13.71 42.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.962 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' PHE . . . . . 0.516 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.98 -50.48 62.09 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.433 1.083 . . . . 0.0 110.984 -179.94 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . 0.516 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -75.01 -22.72 14.5 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.441 1.759 . . . . 0.0 110.964 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' SER . . . . . 0.418 ' CB ' ' HE3' ' A' ' 12' ' ' MET . 11.8 t -85.61 -24.67 27.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.458 1.099 . . . . 0.0 110.01 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 5.0 m -74.22 -9.72 58.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 110.004 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 0.0 110.258 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.318 -0.253 . . . . 0.0 110.318 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -87.92 9.37 22.36 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.541 1.15 . . . . 0.0 110.004 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -82.51 -21.93 35.27 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.556 1.16 . . . . 0.0 109.311 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -68.12 -21.36 64.94 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.473 1.108 . . . . 0.0 109.356 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.3 mt -62.55 -30.81 71.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.427 1.08 . . . . 0.0 109.285 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.2 mpt_? -75.08 -20.65 59.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 110.292 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -75.49 -22.34 57.3 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.559 1.162 . . . . 0.0 109.612 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.7 -29.9 69.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 109.304 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -70.6 -21.84 62.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 111.004 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -74.11 -24.35 59.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.135 . . . . 0.0 110.276 -179.933 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.414 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 18.0 t -75.88 -15.56 60.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.416 1.072 . . . . 0.0 109.981 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.26 -13.56 43.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 111.004 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.91 -50.58 62.12 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.118 . . . . 0.0 110.982 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -74.94 -22.65 14.73 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.461 1.769 . . . . 0.0 111.061 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.2 m -85.72 -24.69 26.85 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.955 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 29.3 t -76.11 -22.0 56.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.56 1.163 . . . . 0.0 110.01 179.943 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.395 1.059 . . . . 0.0 110.326 -179.97 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.3 mtp85 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.328 -0.249 . . . . 0.0 110.328 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -86.13 9.08 18.45 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 0.0 110.028 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -71.18 -20.61 62.26 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.438 1.086 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -80.84 -21.52 40.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.09 . . . . 0.0 109.273 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.4 tp -62.38 -30.85 71.49 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 0.0 109.288 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.04 -20.67 59.47 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.529 1.143 . . . . 0.0 110.309 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -75.42 -22.39 57.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.438 1.086 . . . . 0.0 109.581 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.34 -30.28 70.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 109.364 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -65.38 -23.7 67.04 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.486 1.117 . . . . 0.0 110.95 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 6.3 mmt180 -70.83 -23.28 62.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.319 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.41 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -75.75 -15.37 60.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.42 1.075 . . . . 0.0 109.964 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.32 -13.69 42.9 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.47 1.106 . . . . 0.0 110.998 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' PHE . . . . . 0.518 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.92 -50.52 62.35 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.42 1.075 . . . . 0.0 111.001 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . 0.518 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -74.97 -22.75 14.56 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.52 1.8 . . . . 0.0 111.01 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 50.5 m -85.65 -24.64 26.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 110.01 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 46.2 t -78.7 -18.21 54.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.552 1.158 . . . . 0.0 109.966 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.512 1.132 . . . . 0.0 110.284 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.362 0 N-CA-C 110.375 -0.231 . . . . 0.0 110.375 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -85.67 8.43 19.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 110.034 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.3 -16.53 63.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.328 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -67.03 -21.11 65.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.36 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.64 -30.83 71.66 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.518 1.136 . . . . 0.0 109.255 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 8.4 mmt-85 -75.05 -20.73 59.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 110.315 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -75.45 -22.34 57.39 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 0.0 109.641 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.39 -30.31 70.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 109.341 179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -65.25 -23.69 67.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 111.031 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.87 -23.22 62.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 0.0 110.307 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.413 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 26.2 t -75.77 -15.5 60.25 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.568 1.167 . . . . 0.0 109.944 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.27 -13.59 43.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.446 1.092 . . . . 0.0 111.021 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' PHE . . . . . 0.516 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.88 -50.59 62.27 Favored Pre-proline 0 C--N 1.326 -0.437 0 O-C-N 124.523 1.139 . . . . 0.0 110.99 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . 0.516 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.01 -22.74 14.48 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.486 1.782 . . . . 0.0 110.987 -179.93 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 11.4 t -85.55 -24.69 27.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 0.0 109.994 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -65.76 -14.13 60.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 109.93 -179.911 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 0.0 110.396 179.952 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 110.382 -0.229 . . . . 0.0 110.382 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -94.68 10.85 33.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.972 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.78 -21.18 59.46 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 109.295 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -75.45 -21.18 58.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.587 1.179 . . . . 0.0 109.33 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.58 -30.83 71.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.138 . . . . 0.0 109.299 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -75.04 -20.7 59.45 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.576 1.172 . . . . 0.0 110.353 179.946 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -75.49 -22.42 57.21 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.531 1.144 . . . . 0.0 109.568 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.37 -30.3 70.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 109.272 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -65.33 -23.63 67.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 110.96 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -70.94 -23.16 62.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 110.287 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.411 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 1.0 OUTLIER -75.76 -15.45 60.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 109.995 179.948 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -87.28 -13.55 43.38 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.577 1.173 . . . . 0.0 111.014 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -65.0 -50.52 61.78 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.104 . . . . 0.0 110.96 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.1 Cg_endo -74.98 -22.69 14.58 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.485 1.781 . . . . 0.0 111.025 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -85.74 -24.57 26.86 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.545 1.153 . . . . 0.0 110.008 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -67.51 -19.98 65.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 110.039 179.879 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.507 1.129 . . . . 0.0 110.303 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.355 -0.239 . . . . 0.0 110.355 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -94.94 12.42 28.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 1.102 . . . . 0.0 110.046 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 1.2 tttm -69.77 -20.96 63.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.275 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -83.87 -21.32 32.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.42 -30.86 71.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.335 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.07 -20.6 59.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 110.337 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 4.9 m80 -75.51 -22.34 57.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 109.559 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.72 -29.97 69.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 0.0 109.255 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -69.05 -22.74 64.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.566 1.166 . . . . 0.0 110.985 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.534 ' NH1' ' CD2' ' A' ' 13' ' ' PHE . 1.0 OUTLIER -72.89 -23.99 60.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 110.27 -179.938 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.415 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 2.4 t -75.74 -15.51 60.27 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.52 1.138 . . . . 0.0 110.001 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.28 -13.65 43.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.113 . . . . 0.0 111.001 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' PHE . . . . . 0.534 ' CD2' ' NH1' ' A' ' 10' ' ' ARG . 0.2 OUTLIER -64.84 -50.58 62.6 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 111.001 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.4 Cg_endo -75.01 -22.7 14.51 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.491 1.785 . . . . 0.0 110.972 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 42.5 t -85.67 -24.61 26.97 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.459 1.099 . . . . 0.0 110.042 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.2 m -73.02 -16.07 61.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.988 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 110.266 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 8.6 ptm180 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.333 -0.247 . . . . 0.0 110.333 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -94.85 9.71 38.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 109.945 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 5.0 mmtt -74.56 -18.37 60.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -84.49 -21.12 30.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.555 1.159 . . . . 0.0 109.301 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -62.62 -30.83 71.65 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.561 1.163 . . . . 0.0 109.289 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -75.11 -20.64 59.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.275 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 8.3 m80 -75.44 -22.35 57.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 109.674 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.39 -30.29 70.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 109.304 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -65.28 -23.8 67.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 111.0 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 11.5 ttt180 -70.74 -23.44 62.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 110.293 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.416 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.3 OUTLIER -75.65 -15.38 60.33 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.142 . . . . 0.0 109.988 -179.98 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.29 -13.66 43.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.956 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' PHE . . . . . 0.518 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.85 -50.57 62.62 Favored Pre-proline 0 C--N 1.324 -0.537 0 O-C-N 124.513 1.133 . . . . 0.0 111.073 179.945 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . 0.518 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -75.05 -22.66 14.49 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.551 1.817 . . . . 0.0 111.045 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -85.62 -24.71 27.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.981 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -67.65 -20.53 65.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 1.148 . . . . 0.0 110.002 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 110.297 -179.996 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.385 -0.228 . . . . 0.0 110.385 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -94.81 -20.55 19.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.41 1.069 . . . . 0.0 109.937 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 11.1 mtpt -73.15 -21.48 60.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 109.327 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -70.95 -21.33 62.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.68 -30.74 71.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 109.305 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.09 -20.69 59.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.429 1.081 . . . . 0.0 110.264 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 15.3 m-70 -75.51 -22.31 57.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.167 . . . . 0.0 109.538 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.43 -30.33 70.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 109.272 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -65.12 -23.62 67.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.567 1.167 . . . . 0.0 110.978 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.85 -23.3 62.3 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.587 1.179 . . . . 0.0 110.248 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.408 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 4.2 t -75.77 -15.4 60.27 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.534 1.146 . . . . 0.0 109.975 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.32 -13.64 43.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 110.975 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.93 -50.52 62.24 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 110.968 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.01 -22.71 14.5 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.547 1.814 . . . . 0.0 110.998 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 21.8 t -85.59 -24.64 27.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 110.097 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 26.8 p -75.4 -22.03 57.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.994 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 58.6 tt0 . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.517 1.135 . . . . 0.0 110.325 -179.98 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.46 ' H1 ' ' HG2' ' A' ' 1' ' ' ARG . 2.5 mmm180 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.33 -0.248 . . . . 0.0 110.33 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -85.91 -22.83 27.26 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 110.005 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 18.1 mttt -84.94 7.78 19.93 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.466 1.104 . . . . 0.0 109.353 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -80.56 -20.87 42.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.259 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.2 mp -62.91 -30.75 71.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 109.264 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.21 -20.59 59.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.284 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 26.6 m-70 -75.49 -22.29 57.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.563 1.164 . . . . 0.0 109.614 179.911 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.44 -30.26 69.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.321 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -65.21 -23.77 67.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 111.001 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 15.3 ttt-85 -70.78 -23.34 62.38 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 110.307 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.416 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.3 OUTLIER -75.83 -15.31 60.25 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.918 -179.913 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.34 -13.62 43.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.143 . . . . 0.0 110.989 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.93 -50.52 62.28 Favored Pre-proline 0 C--N 1.324 -0.526 0 O-C-N 124.564 1.165 . . . . 0.0 110.996 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -74.99 -22.76 14.49 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.477 1.777 . . . . 0.0 110.99 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.8 t -85.6 -24.59 27.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 110.058 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 30.4 t -78.67 -21.16 48.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 110.035 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 . . . . . 0 C--N 1.326 -0.413 0 O-C-N 124.473 1.108 . . . . 0.0 110.306 179.986 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -88.53 11.15 17.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 0.0 110.02 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 10.1 tttt -82.1 -20.83 37.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.268 -179.935 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -72.07 -21.2 61.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -62.55 -30.84 71.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.305 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -75.07 -20.66 59.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.48 -22.37 57.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 109.569 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.48 -30.18 69.82 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.096 . . . . 0.0 109.279 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -65.69 -23.95 66.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 110.986 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.79 -23.24 62.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 110.371 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.411 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 29.0 t -75.76 -15.5 60.26 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.541 1.151 . . . . 0.0 109.959 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -87.29 -13.58 43.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 110.957 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.89 -50.49 62.72 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.568 1.167 . . . . 0.0 111.006 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.02 -22.7 14.49 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.575 1.829 . . . . 0.0 111.032 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -85.67 -24.66 26.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 109.956 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 20.4 t -66.22 -13.79 60.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 109.921 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.453 1.096 . . . . 0.0 110.33 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.3 ptp85 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.29 -0.263 . . . . 0.0 110.29 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 14.1 m -93.91 -12.81 28.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.431 1.082 . . . . 0.0 109.998 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.89 -22.98 29.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.157 . . . . 0.0 109.27 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -65.57 -21.12 66.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 109.258 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.63 -30.87 71.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.264 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -75.04 -20.65 59.48 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.455 1.097 . . . . 0.0 110.331 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 25.1 m-70 -75.53 -22.38 57.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.566 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.34 -30.33 70.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 109.322 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -65.27 -23.73 67.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 110.997 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.78 -23.31 62.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.074 . . . . 0.0 110.373 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.409 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -75.76 -15.39 60.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 109.978 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.3 -13.6 43.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 110.979 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' PHE . . . . . 0.514 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.91 -50.64 61.8 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.926 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . 0.514 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.4 Cg_endo -74.93 -22.7 14.69 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.455 1.766 . . . . 0.0 111.042 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 48.0 t -85.67 -24.68 26.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 110.017 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -70.27 -17.23 63.1 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 0.0 109.981 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 110.282 -179.954 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 110.272 -0.27 . . . . 0.0 110.272 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -94.08 -15.24 24.92 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 110.052 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -67.67 -22.65 65.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 109.318 179.947 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -70.9 -21.06 62.43 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.575 1.172 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.58 -30.85 71.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.6 mtt180 -75.15 -20.61 59.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.432 1.082 . . . . 0.0 110.275 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 2.4 m80 -75.44 -22.5 57.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.391 1.057 . . . . 0.0 109.603 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.29 -30.22 70.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.324 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -65.3 -23.71 67.09 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.502 1.127 . . . . 0.0 111.024 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 21.7 mtp180 -70.76 -23.31 62.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 110.386 179.906 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.408 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 35.5 t -75.73 -15.37 60.29 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.515 1.134 . . . . 0.0 109.993 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.35 -13.6 43.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.531 1.145 . . . . 0.0 110.968 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.94 -50.56 61.94 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 110.983 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.5 Cg_endo -75.01 -22.63 14.59 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.494 1.787 . . . . 0.0 111.015 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 13.2 t -85.61 -24.69 27.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.957 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 7.6 t -84.17 -12.18 55.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.409 1.068 . . . . 0.0 109.912 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.37 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.367 0 N-CA-C 110.38 -0.23 . . . . 0.0 110.38 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -89.21 11.5 18.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 110.03 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 6.1 mttt -85.07 7.87 19.98 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.445 1.09 . . . . 0.0 109.317 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -82.27 -21.47 36.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.136 . . . . 0.0 109.309 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.45 -30.76 71.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.278 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -75.14 -20.62 59.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 110.291 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -75.53 -22.39 57.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.547 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.33 -30.34 70.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -65.25 -23.67 67.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 111.028 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.83 -23.26 62.31 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 1.124 . . . . 0.0 110.397 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.419 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 13.2 t -75.65 -15.46 60.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 110.035 179.898 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.7 mtm -87.29 -13.61 43.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.126 . . . . 0.0 111.02 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.9 -50.58 62.22 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.419 1.074 . . . . 0.0 110.977 -179.984 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.05 -22.64 14.52 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.497 1.788 . . . . 0.0 110.967 -179.924 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 34.7 t -85.66 -24.68 26.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.576 1.173 . . . . 0.0 109.966 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -67.07 -15.25 63.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.603 1.19 . . . . 0.0 110.028 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 11.7 tt0 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 110.312 179.975 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.22 -21.09 22.32 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.45 1.094 . . . . 0.0 110.036 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 31.3 mttp -65.21 -20.86 66.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.272 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -69.75 -21.48 63.45 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.582 1.176 . . . . 0.0 109.305 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 10.2 tp -62.32 -30.78 71.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 109.379 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -75.14 -20.62 59.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.147 . . . . 0.0 110.309 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 3.9 m80 -75.5 -22.32 57.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 109.535 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.43 -30.33 70.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.438 1.086 . . . . 0.0 109.201 -179.945 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -65.25 -23.79 67.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 0.0 110.945 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 96.2 mtt180 -70.75 -23.37 62.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.409 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 2.4 t -75.73 -15.44 60.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.13 . . . . 0.0 109.998 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.25 -13.61 43.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 0.0 111.021 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' PHE . . . . . 0.516 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.9 -50.54 62.37 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 110.993 179.996 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . 0.516 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.4 Cg_endo -75.03 -22.66 14.53 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.406 1.74 . . . . 0.0 111.009 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.4 t -85.64 -24.73 26.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 110.041 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.88 -18.13 65.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.024 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 110.394 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 66.0 mtp180 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.28 -0.267 . . . . 0.0 110.28 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -87.25 -18.3 30.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.0 109.979 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.11 7.86 20.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 179.943 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -71.48 -21.33 61.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.235 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.9 mm? -62.53 -30.83 71.58 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.501 1.126 . . . . 0.0 109.293 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.3 mtm180 -75.09 -20.64 59.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.119 . . . . 0.0 110.293 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 12.5 m80 -75.45 -22.42 57.31 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.553 1.158 . . . . 0.0 109.601 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.36 -30.27 70.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 109.323 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.7 m-85 -65.3 -23.68 67.09 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.479 1.112 . . . . 0.0 111.017 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.95 -23.27 62.2 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 110.236 -179.944 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.42 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 8.0 t -75.69 -15.45 60.3 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 0.0 110.037 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -87.28 -13.63 43.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.152 . . . . 0.0 110.979 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' PHE . . . . . 0.514 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.92 -50.54 62.25 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 111.002 -179.958 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . 0.514 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.1 Cg_endo -75.06 -22.65 14.49 Favored 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.585 1.834 . . . . 0.0 110.965 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.7 t -85.63 -24.65 27.03 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.427 1.079 . . . . 0.0 110.037 179.945 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.97 -16.19 63.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.922 -179.924 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 110.292 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 21.4 mtt180 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -94.05 8.29 42.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.974 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 13.4 mttt -65.95 -19.55 65.9 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 109.241 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -73.88 -21.5 60.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -62.33 -30.79 71.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.299 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.19 -20.64 59.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.415 1.072 . . . . 0.0 110.22 -179.929 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.48 -22.29 57.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.518 1.136 . . . . 0.0 109.657 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.42 -30.31 70.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.15 . . . . 0.0 109.277 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -65.29 -23.7 67.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.44 1.087 . . . . 0.0 110.96 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -70.91 -23.16 62.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.306 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.411 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 46.9 t -75.88 -15.35 60.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.957 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.3 -13.59 43.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.103 . . . . 0.0 110.98 179.954 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.94 -50.5 62.29 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.44 1.088 . . . . 0.0 111.027 -179.97 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -75.05 -22.63 14.52 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.533 1.807 . . . . 0.0 111.035 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 18.0 m -85.65 -24.74 26.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.554 1.159 . . . . 0.0 109.969 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 40.1 t -81.51 -10.31 59.5 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 0.0 109.989 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 110.239 -179.957 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 3.1 mtm-85 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -89.0 -21.96 23.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.456 1.097 . . . . 0.0 110.015 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.07 -17.25 43.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.142 . . . . 0.0 109.304 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -72.96 -21.27 60.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.326 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.53 -30.81 71.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.525 1.141 . . . . 0.0 109.282 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.11 -20.64 59.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.315 179.941 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.43 -22.43 57.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.122 . . . . 0.0 109.561 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.48 -30.17 69.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 0.0 109.259 -179.901 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -65.48 -23.93 67.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 110.978 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 4.3 mmm180 -73.16 -24.07 60.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.485 1.115 . . . . 0.0 110.279 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.408 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.0 OUTLIER -75.85 -15.79 60.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.969 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -87.26 -13.52 43.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 110.991 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' PHE . . . . . 0.518 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.84 -50.53 62.88 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.438 1.087 . . . . 0.0 111.052 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . 0.518 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.09 -22.6 14.49 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.497 1.788 . . . . 0.0 111.012 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 40.2 t -85.68 -24.7 26.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.426 1.079 . . . . 0.0 109.957 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -69.56 -21.29 63.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.12 . . . . 0.0 110.005 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 24.0 mt-10 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.288 179.983 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -76.77 -21.34 55.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.438 1.086 . . . . 0.0 109.287 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -62.46 -30.79 71.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 109.34 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.1 -20.6 59.38 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.478 1.111 . . . . 0.0 110.368 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 3.8 t60 -75.5 -22.4 57.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.16 . . . . 0.0 109.611 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.62 -29.94 69.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 109.281 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -70.66 -21.76 62.57 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.459 1.099 . . . . 0.0 111.04 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.06 -24.42 59.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 110.31 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.449 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -75.87 -15.48 60.21 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.468 1.105 . . . . 0.0 110.0 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -87.34 -13.55 43.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.586 1.179 . . . . 0.0 110.997 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 13' ' ' PHE . . . . . 0.514 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.89 -50.56 62.36 Favored Pre-proline 0 C--N 1.326 -0.414 0 O-C-N 124.471 1.107 . . . . 0.0 110.975 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 14' ' ' PRO . . . . . 0.514 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -74.99 -22.68 14.58 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.592 1.838 . . . . 0.0 111.024 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -85.6 -24.76 27.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 110.003 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 11.1 t -82.8 -22.07 34.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 110.042 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.142 . . . . 0.0 110.304 -179.957 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 37.1 tttt . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.52 -21.59 65.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.27 -30.91 71.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 4.6 ttp180 -75.1 -20.58 59.39 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 110.317 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 1.9 t-80 -75.49 -22.41 57.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.426 1.079 . . . . 0.0 109.609 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.36 -30.23 69.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.289 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -65.37 -23.79 67.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 111.002 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 33.8 mtt-85 -70.75 -23.36 62.41 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.448 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 24.8 t -75.77 -15.35 60.28 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.594 1.184 . . . . 0.0 109.998 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.33 -13.62 43.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.448 1.093 . . . . 0.0 111.001 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.89 -50.58 62.22 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 0.0 110.986 179.99 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.4 Cg_endo -75.0 -22.69 14.54 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.502 1.791 . . . . 0.0 110.972 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 22.1 t -85.63 -24.72 27.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 109.997 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 88.2 p -80.81 -19.17 45.29 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.458 1.099 . . . . 0.0 109.948 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.44 1.088 . . . . 0.0 110.331 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.358 -0.608 . . . . 0.0 109.358 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -78.38 -21.33 49.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.269 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.3 tt -62.51 -30.87 71.6 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.1 mpp_? -75.07 -20.69 59.41 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.501 1.126 . . . . 0.0 110.328 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -75.36 -22.46 57.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.414 1.071 . . . . 0.0 109.62 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.59 -30.01 69.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -68.18 -23.38 64.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.095 . . . . 0.0 110.968 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -72.04 -23.77 61.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.37 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.452 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 3.6 t -75.7 -15.52 60.29 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.126 . . . . 0.0 110.004 179.946 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.34 -13.54 43.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.93 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.93 -50.5 62.39 Favored Pre-proline 0 C--N 1.324 -0.532 0 O-C-N 124.555 1.16 . . . . 0.0 111.01 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -75.04 -22.68 14.49 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.493 1.786 . . . . 0.0 111.058 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 3.3 m -85.6 -24.69 27.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 110.016 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -67.43 -19.92 65.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.042 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 110.31 -179.989 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -70.6 -21.55 62.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -62.31 -30.8 71.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.319 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.11 -20.62 59.36 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 110.251 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -75.52 -22.36 57.2 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.464 1.102 . . . . 0.0 109.55 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.41 -30.3 70.03 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.138 . . . . 0.0 109.311 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -65.21 -23.78 67.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 110.989 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 16.7 ttm-85 -70.76 -23.42 62.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 110.313 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.446 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 28.8 t -75.67 -15.29 60.34 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.435 1.084 . . . . 0.0 110.033 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.3 mmt -87.31 -13.71 42.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.962 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' PHE . . . . . 0.516 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.98 -50.48 62.09 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.433 1.083 . . . . 0.0 110.984 -179.94 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 14' ' ' PRO . . . . . 0.516 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -75.01 -22.72 14.5 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.441 1.759 . . . . 0.0 110.964 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 11.8 t -85.61 -24.67 27.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.458 1.099 . . . . 0.0 110.01 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 5.0 m -74.22 -9.72 58.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 110.004 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 0.0 110.258 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -68.12 -21.36 64.94 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.473 1.108 . . . . 0.0 109.356 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.3 mt -62.55 -30.81 71.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.427 1.08 . . . . 0.0 109.285 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.2 mpt_? -75.08 -20.65 59.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 110.292 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -75.49 -22.34 57.3 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.559 1.162 . . . . 0.0 109.612 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.7 -29.9 69.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 109.304 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -70.6 -21.84 62.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 111.004 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -74.11 -24.35 59.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.135 . . . . 0.0 110.276 -179.933 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.45 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 18.0 t -75.88 -15.56 60.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.416 1.072 . . . . 0.0 109.981 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.26 -13.56 43.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 111.004 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.91 -50.58 62.12 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.118 . . . . 0.0 110.982 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -74.94 -22.65 14.73 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.461 1.769 . . . . 0.0 111.061 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.2 m -85.72 -24.69 26.85 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.955 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 29.3 t -76.11 -22.0 56.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.56 1.163 . . . . 0.0 110.01 179.943 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.395 1.059 . . . . 0.0 110.326 -179.97 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -80.84 -21.52 40.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.09 . . . . 0.0 109.273 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.4 tp -62.38 -30.85 71.49 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 0.0 109.288 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.04 -20.67 59.47 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.529 1.143 . . . . 0.0 110.309 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -75.42 -22.39 57.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.438 1.086 . . . . 0.0 109.581 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.34 -30.28 70.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 109.364 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -65.38 -23.7 67.04 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.486 1.117 . . . . 0.0 110.95 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 6.3 mmt180 -70.83 -23.28 62.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.319 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.449 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -75.75 -15.37 60.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.42 1.075 . . . . 0.0 109.964 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.32 -13.69 42.9 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.47 1.106 . . . . 0.0 110.998 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' PHE . . . . . 0.519 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.92 -50.52 62.35 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.42 1.075 . . . . 0.0 111.001 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 14' ' ' PRO . . . . . 0.519 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -74.97 -22.75 14.56 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.52 1.8 . . . . 0.0 111.01 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 50.5 m -85.65 -24.64 26.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 110.01 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 46.2 t -78.7 -18.21 54.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.552 1.158 . . . . 0.0 109.966 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.512 1.132 . . . . 0.0 110.284 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -67.03 -21.11 65.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.36 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.64 -30.83 71.66 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.518 1.136 . . . . 0.0 109.255 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 8.4 mmt-85 -75.05 -20.73 59.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 110.315 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -75.45 -22.34 57.39 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 0.0 109.641 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.39 -30.31 70.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 109.341 179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -65.25 -23.69 67.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 111.031 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.87 -23.22 62.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 0.0 110.307 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.449 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 26.2 t -75.77 -15.5 60.25 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.568 1.167 . . . . 0.0 109.944 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.27 -13.59 43.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.446 1.092 . . . . 0.0 111.021 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' PHE . . . . . 0.518 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.88 -50.59 62.27 Favored Pre-proline 0 C--N 1.326 -0.437 0 O-C-N 124.523 1.139 . . . . 0.0 110.99 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 14' ' ' PRO . . . . . 0.518 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.01 -22.74 14.48 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.486 1.782 . . . . 0.0 110.987 -179.93 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 11.4 t -85.55 -24.69 27.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 0.0 109.994 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -65.76 -14.13 60.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 109.93 -179.911 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 0.0 110.396 179.952 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -75.45 -21.18 58.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.587 1.179 . . . . 0.0 109.33 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.58 -30.83 71.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.138 . . . . 0.0 109.299 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -75.04 -20.7 59.45 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.576 1.172 . . . . 0.0 110.353 179.946 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -75.49 -22.42 57.21 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.531 1.144 . . . . 0.0 109.568 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.37 -30.3 70.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 109.272 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -65.33 -23.63 67.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 110.96 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -70.94 -23.16 62.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 110.287 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.449 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 1.0 OUTLIER -75.76 -15.45 60.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 109.995 179.948 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -87.28 -13.55 43.38 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.577 1.173 . . . . 0.0 111.014 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 13' ' ' PHE . . . . . 0.516 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -65.0 -50.52 61.78 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.104 . . . . 0.0 110.96 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 14' ' ' PRO . . . . . 0.516 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.1 Cg_endo -74.98 -22.69 14.58 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.485 1.781 . . . . 0.0 111.025 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -85.74 -24.57 26.86 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.545 1.153 . . . . 0.0 110.008 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -67.51 -19.98 65.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 110.039 179.879 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.507 1.129 . . . . 0.0 110.303 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 1.2 tttm . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -83.87 -21.32 32.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.42 -30.86 71.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.335 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.07 -20.6 59.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 110.337 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 4.9 m80 -75.51 -22.34 57.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 109.559 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.72 -29.97 69.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 0.0 109.255 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -69.05 -22.74 64.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.566 1.166 . . . . 0.0 110.985 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ARG . . . . . 0.534 ' NH1' ' CD2' ' A' ' 13' ' ' PHE . 1.0 OUTLIER -72.89 -23.99 60.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 110.27 -179.938 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.453 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 2.4 t -75.74 -15.51 60.27 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.52 1.138 . . . . 0.0 110.001 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.28 -13.65 43.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.113 . . . . 0.0 111.001 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 13' ' ' PHE . . . . . 0.534 ' CD2' ' NH1' ' A' ' 10' ' ' ARG . 0.2 OUTLIER -64.84 -50.58 62.6 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 111.001 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 14' ' ' PRO . . . . . 0.514 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.4 Cg_endo -75.01 -22.7 14.51 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.491 1.785 . . . . 0.0 110.972 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 42.5 t -85.67 -24.61 26.97 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.459 1.099 . . . . 0.0 110.042 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.2 m -73.02 -16.07 61.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.988 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 110.266 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 5.0 mmtt . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -84.49 -21.12 30.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.555 1.159 . . . . 0.0 109.301 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -62.62 -30.83 71.65 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.561 1.163 . . . . 0.0 109.289 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -75.11 -20.64 59.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.275 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 8.3 m80 -75.44 -22.35 57.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 109.674 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.39 -30.29 70.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 109.304 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -65.28 -23.8 67.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 111.0 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 11.5 ttt180 -70.74 -23.44 62.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 110.293 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.453 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.3 OUTLIER -75.65 -15.38 60.33 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.142 . . . . 0.0 109.988 -179.98 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.29 -13.66 43.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.956 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' PHE . . . . . 0.518 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.85 -50.57 62.62 Favored Pre-proline 0 C--N 1.324 -0.537 0 O-C-N 124.513 1.133 . . . . 0.0 111.073 179.945 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 14' ' ' PRO . . . . . 0.518 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -75.05 -22.66 14.49 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.551 1.817 . . . . 0.0 111.045 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -85.62 -24.71 27.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.981 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -67.65 -20.53 65.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 1.148 . . . . 0.0 110.002 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 110.297 -179.996 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 11.1 mtpt . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -70.95 -21.33 62.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.68 -30.74 71.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 109.305 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.09 -20.69 59.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.429 1.081 . . . . 0.0 110.264 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 15.3 m-70 -75.51 -22.31 57.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.167 . . . . 0.0 109.538 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.43 -30.33 70.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 109.272 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -65.12 -23.62 67.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.567 1.167 . . . . 0.0 110.978 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.85 -23.3 62.3 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.587 1.179 . . . . 0.0 110.248 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.447 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 4.2 t -75.77 -15.4 60.27 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.534 1.146 . . . . 0.0 109.975 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.32 -13.64 43.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 110.975 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 13' ' ' PHE . . . . . 0.516 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.93 -50.52 62.24 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 110.968 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 14' ' ' PRO . . . . . 0.516 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.01 -22.71 14.5 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.547 1.814 . . . . 0.0 110.998 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 21.8 t -85.59 -24.64 27.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 110.097 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 26.8 p -75.4 -22.03 57.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.994 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 58.6 tt0 . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.517 1.135 . . . . 0.0 110.325 -179.98 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 18.1 mttt . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.353 -0.61 . . . . 0.0 109.353 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -80.56 -20.87 42.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.259 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.2 mp -62.91 -30.75 71.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 109.264 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.21 -20.59 59.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.284 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 26.6 m-70 -75.49 -22.29 57.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.563 1.164 . . . . 0.0 109.614 179.911 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.44 -30.26 69.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.321 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -65.21 -23.77 67.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 111.001 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 15.3 ttt-85 -70.78 -23.34 62.38 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 110.307 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.453 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.3 OUTLIER -75.83 -15.31 60.25 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.918 -179.913 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.34 -13.62 43.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.143 . . . . 0.0 110.989 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.93 -50.52 62.28 Favored Pre-proline 0 C--N 1.324 -0.526 0 O-C-N 124.564 1.165 . . . . 0.0 110.996 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -74.99 -22.76 14.49 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.477 1.777 . . . . 0.0 110.99 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.8 t -85.6 -24.59 27.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 110.058 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 30.4 t -78.67 -21.16 48.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 110.035 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 . . . . . 0 C--N 1.326 -0.413 0 O-C-N 124.473 1.108 . . . . 0.0 110.306 179.986 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 10.1 tttt . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.268 -0.641 . . . . 0.0 109.268 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -72.07 -21.2 61.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -62.55 -30.84 71.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.305 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -75.07 -20.66 59.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.48 -22.37 57.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 109.569 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.48 -30.18 69.82 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.096 . . . . 0.0 109.279 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -65.69 -23.95 66.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 110.986 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.79 -23.24 62.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 110.371 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.448 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 29.0 t -75.76 -15.5 60.26 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.541 1.151 . . . . 0.0 109.959 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -87.29 -13.58 43.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 110.957 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.89 -50.49 62.72 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.568 1.167 . . . . 0.0 111.006 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.02 -22.7 14.49 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.575 1.829 . . . . 0.0 111.032 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -85.67 -24.66 26.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 109.956 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 20.4 t -66.22 -13.79 60.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 109.921 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.453 1.096 . . . . 0.0 110.33 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -65.57 -21.12 66.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 109.258 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.63 -30.87 71.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.264 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -75.04 -20.65 59.48 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.455 1.097 . . . . 0.0 110.331 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 25.1 m-70 -75.53 -22.38 57.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.566 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.34 -30.33 70.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 109.322 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -65.27 -23.73 67.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 110.997 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.78 -23.31 62.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.074 . . . . 0.0 110.373 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.447 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -75.76 -15.39 60.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 109.978 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.3 -13.6 43.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 110.979 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 13' ' ' PHE . . . . . 0.514 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.91 -50.64 61.8 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.926 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 14' ' ' PRO . . . . . 0.514 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.4 Cg_endo -74.93 -22.7 14.69 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.455 1.766 . . . . 0.0 111.042 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 48.0 t -85.67 -24.68 26.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 110.017 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -70.27 -17.23 63.1 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 0.0 109.981 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 110.282 -179.954 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -70.9 -21.06 62.43 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.575 1.172 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.58 -30.85 71.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.6 mtt180 -75.15 -20.61 59.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.432 1.082 . . . . 0.0 110.275 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 2.4 m80 -75.44 -22.5 57.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.391 1.057 . . . . 0.0 109.603 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.29 -30.22 70.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.324 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -65.3 -23.71 67.09 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.502 1.127 . . . . 0.0 111.024 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 21.7 mtp180 -70.76 -23.31 62.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 110.386 179.906 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.448 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 35.5 t -75.73 -15.37 60.29 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.515 1.134 . . . . 0.0 109.993 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.35 -13.6 43.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.531 1.145 . . . . 0.0 110.968 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 13' ' ' PHE . . . . . 0.516 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.94 -50.56 61.94 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 110.983 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 14' ' ' PRO . . . . . 0.516 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.5 Cg_endo -75.01 -22.63 14.59 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.494 1.787 . . . . 0.0 111.015 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 13.2 t -85.61 -24.69 27.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.957 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 7.6 t -84.17 -12.18 55.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.409 1.068 . . . . 0.0 109.912 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.37 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 6.1 mttt . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -82.27 -21.47 36.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.136 . . . . 0.0 109.309 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.45 -30.76 71.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.278 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -75.14 -20.62 59.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 110.291 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -75.53 -22.39 57.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.547 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.33 -30.34 70.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -65.25 -23.67 67.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 111.028 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.83 -23.26 62.31 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 1.124 . . . . 0.0 110.397 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.452 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 13.2 t -75.65 -15.46 60.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 110.035 179.898 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.7 mtm -87.29 -13.61 43.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.126 . . . . 0.0 111.02 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.9 -50.58 62.22 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.419 1.074 . . . . 0.0 110.977 -179.984 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.05 -22.64 14.52 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.497 1.788 . . . . 0.0 110.967 -179.924 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 34.7 t -85.66 -24.68 26.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.576 1.173 . . . . 0.0 109.966 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -67.07 -15.25 63.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.603 1.19 . . . . 0.0 110.028 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 11.7 tt0 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 110.312 179.975 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 31.3 mttp . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -69.75 -21.48 63.45 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.582 1.176 . . . . 0.0 109.305 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 10.2 tp -62.32 -30.78 71.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 109.379 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -75.14 -20.62 59.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.147 . . . . 0.0 110.309 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 3.9 m80 -75.5 -22.32 57.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 109.535 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.43 -30.33 70.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.438 1.086 . . . . 0.0 109.201 -179.945 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -65.25 -23.79 67.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 0.0 110.945 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 96.2 mtt180 -70.75 -23.37 62.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.446 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 2.4 t -75.73 -15.44 60.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.13 . . . . 0.0 109.998 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.25 -13.61 43.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 0.0 111.021 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.9 -50.54 62.37 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 110.993 179.996 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.4 Cg_endo -75.03 -22.66 14.53 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.406 1.74 . . . . 0.0 111.009 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.4 t -85.64 -24.73 26.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 110.041 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.88 -18.13 65.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.024 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 110.394 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -71.48 -21.33 61.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.235 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.9 mm? -62.53 -30.83 71.58 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.501 1.126 . . . . 0.0 109.293 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.3 mtm180 -75.09 -20.64 59.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.119 . . . . 0.0 110.293 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 12.5 m80 -75.45 -22.42 57.31 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.553 1.158 . . . . 0.0 109.601 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.36 -30.27 70.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 109.323 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.7 m-85 -65.3 -23.68 67.09 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.479 1.112 . . . . 0.0 111.017 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.95 -23.27 62.2 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 110.236 -179.944 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.453 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 8.0 t -75.69 -15.45 60.3 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 0.0 110.037 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -87.28 -13.63 43.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.152 . . . . 0.0 110.979 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.92 -50.54 62.25 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 111.002 -179.958 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.1 Cg_endo -75.06 -22.65 14.49 Favored 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.585 1.834 . . . . 0.0 110.965 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.7 t -85.63 -24.65 27.03 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.427 1.079 . . . . 0.0 110.037 179.945 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.97 -16.19 63.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.922 -179.924 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 110.292 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 13.4 mttt . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 109.241 -0.652 . . . . 0.0 109.241 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -73.88 -21.5 60.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -62.33 -30.79 71.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.299 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.19 -20.64 59.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.415 1.072 . . . . 0.0 110.22 -179.929 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.48 -22.29 57.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.518 1.136 . . . . 0.0 109.657 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.42 -30.31 70.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.15 . . . . 0.0 109.277 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -65.29 -23.7 67.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.44 1.087 . . . . 0.0 110.96 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -70.91 -23.16 62.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.306 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.448 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 46.9 t -75.88 -15.35 60.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.957 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.3 -13.59 43.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.103 . . . . 0.0 110.98 179.954 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.94 -50.5 62.29 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.44 1.088 . . . . 0.0 111.027 -179.97 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -75.05 -22.63 14.52 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.533 1.807 . . . . 0.0 111.035 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 18.0 m -85.65 -24.74 26.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.554 1.159 . . . . 0.0 109.969 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 40.1 t -81.51 -10.31 59.5 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 0.0 109.989 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 110.239 -179.957 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -72.96 -21.27 60.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.326 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.53 -30.81 71.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.525 1.141 . . . . 0.0 109.282 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.11 -20.64 59.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.315 179.941 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.43 -22.43 57.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.122 . . . . 0.0 109.561 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.48 -30.17 69.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 0.0 109.259 -179.901 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -65.48 -23.93 67.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 110.978 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 4.3 mmm180 -73.16 -24.07 60.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.485 1.115 . . . . 0.0 110.279 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.444 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.0 OUTLIER -75.85 -15.79 60.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.969 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -87.26 -13.52 43.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 110.991 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.84 -50.53 62.88 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.438 1.087 . . . . 0.0 111.052 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.09 -22.6 14.49 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.497 1.788 . . . . 0.0 111.012 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 40.2 t -85.68 -24.7 26.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.426 1.079 . . . . 0.0 109.957 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -69.56 -21.29 63.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.12 . . . . 0.0 110.005 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 24.0 mt-10 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.288 179.983 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.7 mpt_? . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.325 -0.25 . . . . 0.0 110.325 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 50.2 m -85.49 -18.11 34.48 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.518 1.136 . . . . 0.0 109.971 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -76.43 -19.16 58.37 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.543 1.152 . . . . 0.0 109.294 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -76.77 -21.34 55.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.438 1.086 . . . . 0.0 109.287 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -62.46 -30.79 71.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 109.34 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.1 -20.6 59.38 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.478 1.111 . . . . 0.0 110.368 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 3.8 t60 -75.5 -22.4 57.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.16 . . . . 0.0 109.611 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.62 -29.94 69.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 109.281 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -70.66 -21.76 62.57 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.459 1.099 . . . . 0.0 111.04 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.06 -24.42 59.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 110.31 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.449 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -75.87 -15.48 60.21 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.468 1.105 . . . . 0.0 110.0 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -87.34 -13.55 43.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.586 1.179 . . . . 0.0 110.997 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' PHE . . . . . 0.514 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.89 -50.56 62.36 Favored Pre-proline 0 C--N 1.326 -0.414 0 O-C-N 124.471 1.107 . . . . 0.0 110.975 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.514 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -74.99 -22.68 14.58 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.592 1.838 . . . . 0.0 111.024 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -85.6 -24.76 27.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 110.003 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 11.1 t -82.8 -22.07 34.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 110.042 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.142 . . . . 0.0 110.304 -179.957 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -94.33 9.6 37.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.995 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 37.1 tttt -65.01 -22.32 66.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 109.283 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.52 -21.59 65.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.27 -30.91 71.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 4.6 ttp180 -75.1 -20.58 59.39 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 110.317 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 1.9 t-80 -75.49 -22.41 57.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.426 1.079 . . . . 0.0 109.609 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.36 -30.23 69.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.289 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -65.37 -23.79 67.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 111.002 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 33.8 mtt-85 -70.75 -23.36 62.41 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.448 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 24.8 t -75.77 -15.35 60.28 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.594 1.184 . . . . 0.0 109.998 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.33 -13.62 43.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.448 1.093 . . . . 0.0 111.001 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.89 -50.58 62.22 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 0.0 110.986 179.99 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.4 Cg_endo -75.0 -22.69 14.54 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.502 1.791 . . . . 0.0 110.972 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 22.1 t -85.63 -24.72 27.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 109.997 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 88.2 p -80.81 -19.17 45.29 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.458 1.099 . . . . 0.0 109.948 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.44 1.088 . . . . 0.0 110.331 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.405 ' NH1' ' HA ' ' A' ' 1' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.314 -0.254 . . . . 0.0 110.314 . . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 62.2 m -79.73 -6.12 56.62 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 109.955 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -85.0 7.87 19.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.104 . . . . 0.0 109.358 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -78.38 -21.33 49.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.269 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.3 tt -62.51 -30.87 71.6 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.1 mpp_? -75.07 -20.69 59.41 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.501 1.126 . . . . 0.0 110.328 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -75.36 -22.46 57.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.414 1.071 . . . . 0.0 109.62 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.59 -30.01 69.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -68.18 -23.38 64.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.095 . . . . 0.0 110.968 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -72.04 -23.77 61.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.37 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.452 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 3.6 t -75.7 -15.52 60.29 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.126 . . . . 0.0 110.004 179.946 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.34 -13.54 43.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.93 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.93 -50.5 62.39 Favored Pre-proline 0 C--N 1.324 -0.532 0 O-C-N 124.555 1.16 . . . . 0.0 111.01 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -75.04 -22.68 14.49 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.493 1.786 . . . . 0.0 111.058 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 3.3 m -85.6 -24.69 27.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 110.016 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -67.43 -19.92 65.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.042 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 110.31 -179.989 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 6.1 mmm180 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.327 -0.249 . . . . 0.0 110.327 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -81.71 -20.63 39.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 0.0 109.979 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -66.65 -19.64 65.81 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.515 1.135 . . . . 0.0 109.329 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -70.6 -21.55 62.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -62.31 -30.8 71.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.319 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.11 -20.62 59.36 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 110.251 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -75.52 -22.36 57.2 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.464 1.102 . . . . 0.0 109.55 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.41 -30.3 70.03 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.138 . . . . 0.0 109.311 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -65.21 -23.78 67.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 110.989 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 16.7 ttm-85 -70.76 -23.42 62.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 110.313 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.446 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 28.8 t -75.67 -15.29 60.34 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.435 1.084 . . . . 0.0 110.033 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.3 mmt -87.31 -13.71 42.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.962 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' PHE . . . . . 0.516 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.98 -50.48 62.09 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.433 1.083 . . . . 0.0 110.984 -179.94 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.516 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -75.01 -22.72 14.5 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.441 1.759 . . . . 0.0 110.964 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 11.8 t -85.61 -24.67 27.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.458 1.099 . . . . 0.0 110.01 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 5.0 m -74.22 -9.72 58.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 110.004 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 0.0 110.258 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.318 -0.253 . . . . 0.0 110.318 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -87.92 9.37 22.36 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.541 1.15 . . . . 0.0 110.004 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -82.51 -21.93 35.27 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.556 1.16 . . . . 0.0 109.311 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -68.12 -21.36 64.94 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.473 1.108 . . . . 0.0 109.356 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.3 mt -62.55 -30.81 71.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.427 1.08 . . . . 0.0 109.285 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.2 mpt_? -75.08 -20.65 59.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 110.292 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -75.49 -22.34 57.3 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.559 1.162 . . . . 0.0 109.612 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.7 -29.9 69.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 109.304 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -70.6 -21.84 62.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 111.004 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -74.11 -24.35 59.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.135 . . . . 0.0 110.276 -179.933 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.45 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 18.0 t -75.88 -15.56 60.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.416 1.072 . . . . 0.0 109.981 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.26 -13.56 43.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 111.004 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.91 -50.58 62.12 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.118 . . . . 0.0 110.982 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -74.94 -22.65 14.73 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.461 1.769 . . . . 0.0 111.061 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.2 m -85.72 -24.69 26.85 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.955 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 29.3 t -76.11 -22.0 56.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.56 1.163 . . . . 0.0 110.01 179.943 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.395 1.059 . . . . 0.0 110.326 -179.97 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.3 mtp85 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.328 -0.249 . . . . 0.0 110.328 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -86.13 9.08 18.45 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 0.0 110.028 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -71.18 -20.61 62.26 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.438 1.086 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -80.84 -21.52 40.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.09 . . . . 0.0 109.273 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.4 tp -62.38 -30.85 71.49 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 0.0 109.288 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.04 -20.67 59.47 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.529 1.143 . . . . 0.0 110.309 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -75.42 -22.39 57.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.438 1.086 . . . . 0.0 109.581 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.34 -30.28 70.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 109.364 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -65.38 -23.7 67.04 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.486 1.117 . . . . 0.0 110.95 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 6.3 mmt180 -70.83 -23.28 62.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.319 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.449 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -75.75 -15.37 60.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.42 1.075 . . . . 0.0 109.964 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.32 -13.69 42.9 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.47 1.106 . . . . 0.0 110.998 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' PHE . . . . . 0.519 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.92 -50.52 62.35 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.42 1.075 . . . . 0.0 111.001 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.519 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -74.97 -22.75 14.56 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.52 1.8 . . . . 0.0 111.01 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 50.5 m -85.65 -24.64 26.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 110.01 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 46.2 t -78.7 -18.21 54.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.552 1.158 . . . . 0.0 109.966 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.512 1.132 . . . . 0.0 110.284 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.362 0 N-CA-C 110.375 -0.231 . . . . 0.0 110.375 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -85.67 8.43 19.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 110.034 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.3 -16.53 63.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.328 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -67.03 -21.11 65.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.36 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.64 -30.83 71.66 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.518 1.136 . . . . 0.0 109.255 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 8.4 mmt-85 -75.05 -20.73 59.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 110.315 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -75.45 -22.34 57.39 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 0.0 109.641 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.39 -30.31 70.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 109.341 179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -65.25 -23.69 67.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 111.031 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.87 -23.22 62.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 0.0 110.307 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.449 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 26.2 t -75.77 -15.5 60.25 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.568 1.167 . . . . 0.0 109.944 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.27 -13.59 43.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.446 1.092 . . . . 0.0 111.021 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' PHE . . . . . 0.518 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.88 -50.59 62.27 Favored Pre-proline 0 C--N 1.326 -0.437 0 O-C-N 124.523 1.139 . . . . 0.0 110.99 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.518 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.01 -22.74 14.48 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.486 1.782 . . . . 0.0 110.987 -179.93 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 11.4 t -85.55 -24.69 27.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 0.0 109.994 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -65.76 -14.13 60.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 109.93 -179.911 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 0.0 110.396 179.952 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 110.382 -0.229 . . . . 0.0 110.382 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -94.68 10.85 33.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.972 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.78 -21.18 59.46 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 109.295 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -75.45 -21.18 58.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.587 1.179 . . . . 0.0 109.33 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.58 -30.83 71.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.138 . . . . 0.0 109.299 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -75.04 -20.7 59.45 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.576 1.172 . . . . 0.0 110.353 179.946 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -75.49 -22.42 57.21 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.531 1.144 . . . . 0.0 109.568 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.37 -30.3 70.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 109.272 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -65.33 -23.63 67.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 110.96 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -70.94 -23.16 62.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 110.287 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.449 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 1.0 OUTLIER -75.76 -15.45 60.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 109.995 179.948 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -87.28 -13.55 43.38 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.577 1.173 . . . . 0.0 111.014 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' PHE . . . . . 0.516 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -65.0 -50.52 61.78 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.104 . . . . 0.0 110.96 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.516 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.1 Cg_endo -74.98 -22.69 14.58 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.485 1.781 . . . . 0.0 111.025 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -85.74 -24.57 26.86 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.545 1.153 . . . . 0.0 110.008 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -67.51 -19.98 65.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 110.039 179.879 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.507 1.129 . . . . 0.0 110.303 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.355 -0.239 . . . . 0.0 110.355 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -94.94 12.42 28.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 1.102 . . . . 0.0 110.046 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 1.2 tttm -69.77 -20.96 63.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.275 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -83.87 -21.32 32.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.42 -30.86 71.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.335 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.07 -20.6 59.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 110.337 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 4.9 m80 -75.51 -22.34 57.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 109.559 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.72 -29.97 69.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 0.0 109.255 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -69.05 -22.74 64.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.566 1.166 . . . . 0.0 110.985 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.534 ' NH1' ' CD2' ' A' ' 13' ' ' PHE . 1.0 OUTLIER -72.89 -23.99 60.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 110.27 -179.938 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.453 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 2.4 t -75.74 -15.51 60.27 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.52 1.138 . . . . 0.0 110.001 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.28 -13.65 43.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.113 . . . . 0.0 111.001 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' PHE . . . . . 0.534 ' CD2' ' NH1' ' A' ' 10' ' ' ARG . 0.2 OUTLIER -64.84 -50.58 62.6 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 111.001 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.514 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.4 Cg_endo -75.01 -22.7 14.51 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.491 1.785 . . . . 0.0 110.972 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 42.5 t -85.67 -24.61 26.97 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.459 1.099 . . . . 0.0 110.042 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.2 m -73.02 -16.07 61.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.988 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 110.266 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 8.6 ptm180 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.333 -0.247 . . . . 0.0 110.333 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -94.85 9.71 38.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 109.945 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 5.0 mmtt -74.56 -18.37 60.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -84.49 -21.12 30.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.555 1.159 . . . . 0.0 109.301 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -62.62 -30.83 71.65 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.561 1.163 . . . . 0.0 109.289 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -75.11 -20.64 59.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.275 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 8.3 m80 -75.44 -22.35 57.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 109.674 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.39 -30.29 70.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 109.304 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -65.28 -23.8 67.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 111.0 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 11.5 ttt180 -70.74 -23.44 62.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 110.293 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.453 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.3 OUTLIER -75.65 -15.38 60.33 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.142 . . . . 0.0 109.988 -179.98 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.29 -13.66 43.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.956 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' PHE . . . . . 0.518 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.85 -50.57 62.62 Favored Pre-proline 0 C--N 1.324 -0.537 0 O-C-N 124.513 1.133 . . . . 0.0 111.073 179.945 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.518 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -75.05 -22.66 14.49 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.551 1.817 . . . . 0.0 111.045 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -85.62 -24.71 27.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.981 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -67.65 -20.53 65.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 1.148 . . . . 0.0 110.002 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 110.297 -179.996 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.385 -0.228 . . . . 0.0 110.385 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -94.81 -20.55 19.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.41 1.069 . . . . 0.0 109.937 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 11.1 mtpt -73.15 -21.48 60.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 109.327 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -70.95 -21.33 62.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.68 -30.74 71.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 109.305 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.09 -20.69 59.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.429 1.081 . . . . 0.0 110.264 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 15.3 m-70 -75.51 -22.31 57.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.167 . . . . 0.0 109.538 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.43 -30.33 70.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 109.272 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -65.12 -23.62 67.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.567 1.167 . . . . 0.0 110.978 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.85 -23.3 62.3 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.587 1.179 . . . . 0.0 110.248 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.447 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 4.2 t -75.77 -15.4 60.27 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.534 1.146 . . . . 0.0 109.975 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.32 -13.64 43.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 110.975 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' PHE . . . . . 0.516 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.93 -50.52 62.24 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 110.968 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.516 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.01 -22.71 14.5 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.547 1.814 . . . . 0.0 110.998 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 21.8 t -85.59 -24.64 27.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 110.097 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 26.8 p -75.4 -22.03 57.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.994 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 58.6 tt0 . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.517 1.135 . . . . 0.0 110.325 -179.98 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.5 mmm180 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.33 -0.248 . . . . 0.0 110.33 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -85.91 -22.83 27.26 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 110.005 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 18.1 mttt -84.94 7.78 19.93 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.466 1.104 . . . . 0.0 109.353 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -80.56 -20.87 42.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.259 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.2 mp -62.91 -30.75 71.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 109.264 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.21 -20.59 59.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.284 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 26.6 m-70 -75.49 -22.29 57.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.563 1.164 . . . . 0.0 109.614 179.911 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.44 -30.26 69.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.321 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -65.21 -23.77 67.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 111.001 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 15.3 ttt-85 -70.78 -23.34 62.38 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 110.307 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.453 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.3 OUTLIER -75.83 -15.31 60.25 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.918 -179.913 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.34 -13.62 43.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.143 . . . . 0.0 110.989 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.93 -50.52 62.28 Favored Pre-proline 0 C--N 1.324 -0.526 0 O-C-N 124.564 1.165 . . . . 0.0 110.996 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -74.99 -22.76 14.49 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.477 1.777 . . . . 0.0 110.99 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.8 t -85.6 -24.59 27.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 110.058 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 30.4 t -78.67 -21.16 48.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 110.035 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 . . . . . 0 C--N 1.326 -0.413 0 O-C-N 124.473 1.108 . . . . 0.0 110.306 179.986 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -88.53 11.15 17.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 0.0 110.02 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 10.1 tttt -82.1 -20.83 37.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.268 -179.935 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -72.07 -21.2 61.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -62.55 -30.84 71.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.305 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -75.07 -20.66 59.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.48 -22.37 57.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 109.569 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.48 -30.18 69.82 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.096 . . . . 0.0 109.279 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -65.69 -23.95 66.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 110.986 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.79 -23.24 62.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 110.371 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.448 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 29.0 t -75.76 -15.5 60.26 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.541 1.151 . . . . 0.0 109.959 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -87.29 -13.58 43.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 110.957 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.89 -50.49 62.72 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.568 1.167 . . . . 0.0 111.006 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.02 -22.7 14.49 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.575 1.829 . . . . 0.0 111.032 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -85.67 -24.66 26.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 109.956 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 20.4 t -66.22 -13.79 60.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 109.921 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.453 1.096 . . . . 0.0 110.33 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.3 ptp85 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.29 -0.263 . . . . 0.0 110.29 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 14.1 m -93.91 -12.81 28.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.431 1.082 . . . . 0.0 109.998 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.89 -22.98 29.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.157 . . . . 0.0 109.27 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -65.57 -21.12 66.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 109.258 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.63 -30.87 71.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.264 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -75.04 -20.65 59.48 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.455 1.097 . . . . 0.0 110.331 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 25.1 m-70 -75.53 -22.38 57.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.566 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.34 -30.33 70.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 109.322 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -65.27 -23.73 67.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 110.997 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.78 -23.31 62.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.074 . . . . 0.0 110.373 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.447 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -75.76 -15.39 60.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 109.978 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.3 -13.6 43.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 110.979 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' PHE . . . . . 0.514 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.91 -50.64 61.8 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.926 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.514 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.4 Cg_endo -74.93 -22.7 14.69 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.455 1.766 . . . . 0.0 111.042 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 48.0 t -85.67 -24.68 26.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 110.017 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -70.27 -17.23 63.1 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 0.0 109.981 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 110.282 -179.954 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 110.272 -0.27 . . . . 0.0 110.272 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -94.08 -15.24 24.92 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 110.052 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -67.67 -22.65 65.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 109.318 179.947 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -70.9 -21.06 62.43 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.575 1.172 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.58 -30.85 71.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.6 mtt180 -75.15 -20.61 59.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.432 1.082 . . . . 0.0 110.275 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 2.4 m80 -75.44 -22.5 57.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.391 1.057 . . . . 0.0 109.603 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.29 -30.22 70.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.324 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -65.3 -23.71 67.09 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.502 1.127 . . . . 0.0 111.024 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 21.7 mtp180 -70.76 -23.31 62.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 110.386 179.906 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.448 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 35.5 t -75.73 -15.37 60.29 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.515 1.134 . . . . 0.0 109.993 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.35 -13.6 43.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.531 1.145 . . . . 0.0 110.968 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' PHE . . . . . 0.516 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.94 -50.56 61.94 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 110.983 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.516 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.5 Cg_endo -75.01 -22.63 14.59 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.494 1.787 . . . . 0.0 111.015 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 13.2 t -85.61 -24.69 27.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.957 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 7.6 t -84.17 -12.18 55.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.409 1.068 . . . . 0.0 109.912 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.37 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.367 0 N-CA-C 110.38 -0.23 . . . . 0.0 110.38 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -89.21 11.5 18.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 110.03 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 6.1 mttt -85.07 7.87 19.98 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.445 1.09 . . . . 0.0 109.317 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -82.27 -21.47 36.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.136 . . . . 0.0 109.309 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.45 -30.76 71.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.278 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -75.14 -20.62 59.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 110.291 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -75.53 -22.39 57.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.547 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.33 -30.34 70.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -65.25 -23.67 67.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 111.028 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.83 -23.26 62.31 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 1.124 . . . . 0.0 110.397 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.452 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 13.2 t -75.65 -15.46 60.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 110.035 179.898 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.7 mtm -87.29 -13.61 43.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.126 . . . . 0.0 111.02 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.9 -50.58 62.22 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.419 1.074 . . . . 0.0 110.977 -179.984 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.05 -22.64 14.52 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.497 1.788 . . . . 0.0 110.967 -179.924 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 34.7 t -85.66 -24.68 26.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.576 1.173 . . . . 0.0 109.966 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -67.07 -15.25 63.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.603 1.19 . . . . 0.0 110.028 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 11.7 tt0 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 110.312 179.975 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.22 -21.09 22.32 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.45 1.094 . . . . 0.0 110.036 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 31.3 mttp -65.21 -20.86 66.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.272 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -69.75 -21.48 63.45 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.582 1.176 . . . . 0.0 109.305 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 10.2 tp -62.32 -30.78 71.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 109.379 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -75.14 -20.62 59.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.147 . . . . 0.0 110.309 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 3.9 m80 -75.5 -22.32 57.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 109.535 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.43 -30.33 70.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.438 1.086 . . . . 0.0 109.201 -179.945 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -65.25 -23.79 67.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 0.0 110.945 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 96.2 mtt180 -70.75 -23.37 62.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.446 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 2.4 t -75.73 -15.44 60.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.13 . . . . 0.0 109.998 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.25 -13.61 43.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 0.0 111.021 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.9 -50.54 62.37 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 110.993 179.996 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.4 Cg_endo -75.03 -22.66 14.53 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.406 1.74 . . . . 0.0 111.009 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.4 t -85.64 -24.73 26.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 110.041 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.88 -18.13 65.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.024 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 110.394 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 66.0 mtp180 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.28 -0.267 . . . . 0.0 110.28 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -87.25 -18.3 30.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.0 109.979 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.11 7.86 20.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 179.943 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -71.48 -21.33 61.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.235 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.9 mm? -62.53 -30.83 71.58 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.501 1.126 . . . . 0.0 109.293 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.3 mtm180 -75.09 -20.64 59.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.119 . . . . 0.0 110.293 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 12.5 m80 -75.45 -22.42 57.31 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.553 1.158 . . . . 0.0 109.601 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.36 -30.27 70.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 109.323 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.7 m-85 -65.3 -23.68 67.09 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.479 1.112 . . . . 0.0 111.017 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.95 -23.27 62.2 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 110.236 -179.944 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.453 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 8.0 t -75.69 -15.45 60.3 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 0.0 110.037 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -87.28 -13.63 43.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.152 . . . . 0.0 110.979 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.92 -50.54 62.25 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 111.002 -179.958 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.1 Cg_endo -75.06 -22.65 14.49 Favored 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.585 1.834 . . . . 0.0 110.965 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.7 t -85.63 -24.65 27.03 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.427 1.079 . . . . 0.0 110.037 179.945 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.97 -16.19 63.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.922 -179.924 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 110.292 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 21.4 mtt180 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -94.05 8.29 42.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.974 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 13.4 mttt -65.95 -19.55 65.9 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 109.241 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -73.88 -21.5 60.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -62.33 -30.79 71.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.299 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.19 -20.64 59.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.415 1.072 . . . . 0.0 110.22 -179.929 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.48 -22.29 57.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.518 1.136 . . . . 0.0 109.657 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.42 -30.31 70.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.15 . . . . 0.0 109.277 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -65.29 -23.7 67.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.44 1.087 . . . . 0.0 110.96 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -70.91 -23.16 62.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.306 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.448 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 46.9 t -75.88 -15.35 60.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.957 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.3 -13.59 43.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.103 . . . . 0.0 110.98 179.954 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.94 -50.5 62.29 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.44 1.088 . . . . 0.0 111.027 -179.97 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -75.05 -22.63 14.52 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.533 1.807 . . . . 0.0 111.035 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 18.0 m -85.65 -24.74 26.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.554 1.159 . . . . 0.0 109.969 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 40.1 t -81.51 -10.31 59.5 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 0.0 109.989 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 110.239 -179.957 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 3.1 mtm-85 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -89.0 -21.96 23.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.456 1.097 . . . . 0.0 110.015 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.07 -17.25 43.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.142 . . . . 0.0 109.304 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -72.96 -21.27 60.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.326 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.53 -30.81 71.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.525 1.141 . . . . 0.0 109.282 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.11 -20.64 59.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.315 179.941 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.43 -22.43 57.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.122 . . . . 0.0 109.561 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.48 -30.17 69.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 0.0 109.259 -179.901 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -65.48 -23.93 67.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 110.978 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 4.3 mmm180 -73.16 -24.07 60.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.485 1.115 . . . . 0.0 110.279 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.444 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.0 OUTLIER -75.85 -15.79 60.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.969 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -87.26 -13.52 43.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 110.991 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.84 -50.53 62.88 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.438 1.087 . . . . 0.0 111.052 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.09 -22.6 14.49 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.497 1.788 . . . . 0.0 111.012 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 40.2 t -85.68 -24.7 26.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.426 1.079 . . . . 0.0 109.957 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -69.56 -21.29 63.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.12 . . . . 0.0 110.005 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 24.0 mt-10 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.288 179.983 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -76.77 -21.34 55.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.438 1.086 . . . . 0.0 109.287 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -62.46 -30.79 71.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 109.34 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.1 -20.6 59.38 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.478 1.111 . . . . 0.0 110.368 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 3.8 t60 -75.5 -22.4 57.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.16 . . . . 0.0 109.611 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.62 -29.94 69.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 109.281 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -70.66 -21.76 62.57 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.459 1.099 . . . . 0.0 111.04 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.06 -24.42 59.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 110.31 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.449 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -75.87 -15.48 60.21 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.468 1.105 . . . . 0.0 110.0 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -87.34 -13.55 43.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.586 1.179 . . . . 0.0 110.997 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' PHE . . . . . 0.514 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.89 -50.56 62.36 Favored Pre-proline 0 C--N 1.326 -0.414 0 O-C-N 124.471 1.107 . . . . 0.0 110.975 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' PRO . . . . . 0.514 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -74.99 -22.68 14.58 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.592 1.838 . . . . 0.0 111.024 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -85.6 -24.76 27.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 110.003 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 11.1 t -82.8 -22.07 34.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 110.042 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.142 . . . . 0.0 110.304 -179.957 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 37.1 tttt . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.52 -21.59 65.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.27 -30.91 71.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 4.6 ttp180 -75.1 -20.58 59.39 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 110.317 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 1.9 t-80 -75.49 -22.41 57.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.426 1.079 . . . . 0.0 109.609 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.36 -30.23 69.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.289 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -65.37 -23.79 67.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 111.002 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 33.8 mtt-85 -70.75 -23.36 62.41 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.448 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 24.8 t -75.77 -15.35 60.28 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.594 1.184 . . . . 0.0 109.998 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.33 -13.62 43.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.448 1.093 . . . . 0.0 111.001 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.89 -50.58 62.22 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 0.0 110.986 179.99 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.4 Cg_endo -75.0 -22.69 14.54 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.502 1.791 . . . . 0.0 110.972 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 22.1 t -85.63 -24.72 27.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 109.997 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 88.2 p -80.81 -19.17 45.29 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.458 1.099 . . . . 0.0 109.948 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.44 1.088 . . . . 0.0 110.331 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.358 -0.608 . . . . 0.0 109.358 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -78.38 -21.33 49.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.269 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.3 tt -62.51 -30.87 71.6 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.1 mpp_? -75.07 -20.69 59.41 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.501 1.126 . . . . 0.0 110.328 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -75.36 -22.46 57.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.414 1.071 . . . . 0.0 109.62 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.59 -30.01 69.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -68.18 -23.38 64.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.095 . . . . 0.0 110.968 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -72.04 -23.77 61.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.37 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.452 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 3.6 t -75.7 -15.52 60.29 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.126 . . . . 0.0 110.004 179.946 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.34 -13.54 43.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.93 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.93 -50.5 62.39 Favored Pre-proline 0 C--N 1.324 -0.532 0 O-C-N 124.555 1.16 . . . . 0.0 111.01 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -75.04 -22.68 14.49 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.493 1.786 . . . . 0.0 111.058 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 3.3 m -85.6 -24.69 27.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 110.016 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -67.43 -19.92 65.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.042 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 110.31 -179.989 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -70.6 -21.55 62.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -62.31 -30.8 71.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.319 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.11 -20.62 59.36 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 110.251 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -75.52 -22.36 57.2 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.464 1.102 . . . . 0.0 109.55 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.41 -30.3 70.03 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.138 . . . . 0.0 109.311 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -65.21 -23.78 67.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 110.989 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 16.7 ttm-85 -70.76 -23.42 62.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 110.313 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.446 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 28.8 t -75.67 -15.29 60.34 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.435 1.084 . . . . 0.0 110.033 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.3 mmt -87.31 -13.71 42.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.962 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' PHE . . . . . 0.516 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.98 -50.48 62.09 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.433 1.083 . . . . 0.0 110.984 -179.94 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' PRO . . . . . 0.516 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -75.01 -22.72 14.5 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.441 1.759 . . . . 0.0 110.964 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 11.8 t -85.61 -24.67 27.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.458 1.099 . . . . 0.0 110.01 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 5.0 m -74.22 -9.72 58.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 110.004 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 0.0 110.258 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -68.12 -21.36 64.94 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.473 1.108 . . . . 0.0 109.356 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.3 mt -62.55 -30.81 71.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.427 1.08 . . . . 0.0 109.285 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.2 mpt_? -75.08 -20.65 59.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 110.292 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -75.49 -22.34 57.3 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.559 1.162 . . . . 0.0 109.612 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.7 -29.9 69.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 109.304 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -70.6 -21.84 62.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 111.004 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -74.11 -24.35 59.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.135 . . . . 0.0 110.276 -179.933 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.45 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 18.0 t -75.88 -15.56 60.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.416 1.072 . . . . 0.0 109.981 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.26 -13.56 43.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 111.004 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.91 -50.58 62.12 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.118 . . . . 0.0 110.982 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -74.94 -22.65 14.73 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.461 1.769 . . . . 0.0 111.061 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.2 m -85.72 -24.69 26.85 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.955 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 29.3 t -76.11 -22.0 56.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.56 1.163 . . . . 0.0 110.01 179.943 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.395 1.059 . . . . 0.0 110.326 -179.97 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -80.84 -21.52 40.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.09 . . . . 0.0 109.273 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.4 tp -62.38 -30.85 71.49 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 0.0 109.288 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.04 -20.67 59.47 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.529 1.143 . . . . 0.0 110.309 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -75.42 -22.39 57.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.438 1.086 . . . . 0.0 109.581 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.34 -30.28 70.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 109.364 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -65.38 -23.7 67.04 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.486 1.117 . . . . 0.0 110.95 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 6.3 mmt180 -70.83 -23.28 62.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.319 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.449 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -75.75 -15.37 60.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.42 1.075 . . . . 0.0 109.964 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.32 -13.69 42.9 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.47 1.106 . . . . 0.0 110.998 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' PHE . . . . . 0.519 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.92 -50.52 62.35 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.42 1.075 . . . . 0.0 111.001 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' PRO . . . . . 0.519 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -74.97 -22.75 14.56 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.52 1.8 . . . . 0.0 111.01 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 50.5 m -85.65 -24.64 26.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 110.01 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 46.2 t -78.7 -18.21 54.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.552 1.158 . . . . 0.0 109.966 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.512 1.132 . . . . 0.0 110.284 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -67.03 -21.11 65.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.36 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.64 -30.83 71.66 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.518 1.136 . . . . 0.0 109.255 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 8.4 mmt-85 -75.05 -20.73 59.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 110.315 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -75.45 -22.34 57.39 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 0.0 109.641 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.39 -30.31 70.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 109.341 179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -65.25 -23.69 67.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 111.031 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.87 -23.22 62.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 0.0 110.307 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.449 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 26.2 t -75.77 -15.5 60.25 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.568 1.167 . . . . 0.0 109.944 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.27 -13.59 43.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.446 1.092 . . . . 0.0 111.021 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' PHE . . . . . 0.518 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.88 -50.59 62.27 Favored Pre-proline 0 C--N 1.326 -0.437 0 O-C-N 124.523 1.139 . . . . 0.0 110.99 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' PRO . . . . . 0.518 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.01 -22.74 14.48 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.486 1.782 . . . . 0.0 110.987 -179.93 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 11.4 t -85.55 -24.69 27.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 0.0 109.994 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -65.76 -14.13 60.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 109.93 -179.911 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 0.0 110.396 179.952 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -75.45 -21.18 58.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.587 1.179 . . . . 0.0 109.33 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.58 -30.83 71.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.138 . . . . 0.0 109.299 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -75.04 -20.7 59.45 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.576 1.172 . . . . 0.0 110.353 179.946 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -75.49 -22.42 57.21 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.531 1.144 . . . . 0.0 109.568 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.37 -30.3 70.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 109.272 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -65.33 -23.63 67.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 110.96 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -70.94 -23.16 62.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 110.287 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.449 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 1.0 OUTLIER -75.76 -15.45 60.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 109.995 179.948 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -87.28 -13.55 43.38 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.577 1.173 . . . . 0.0 111.014 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' PHE . . . . . 0.516 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -65.0 -50.52 61.78 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.104 . . . . 0.0 110.96 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' PRO . . . . . 0.516 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.1 Cg_endo -74.98 -22.69 14.58 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.485 1.781 . . . . 0.0 111.025 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -85.74 -24.57 26.86 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.545 1.153 . . . . 0.0 110.008 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -67.51 -19.98 65.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 110.039 179.879 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.507 1.129 . . . . 0.0 110.303 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 1.2 tttm . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -83.87 -21.32 32.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.42 -30.86 71.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.335 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.07 -20.6 59.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 110.337 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 4.9 m80 -75.51 -22.34 57.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 109.559 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.72 -29.97 69.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 0.0 109.255 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -69.05 -22.74 64.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.566 1.166 . . . . 0.0 110.985 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . 0.534 ' NH1' ' CD2' ' A' ' 13' ' ' PHE . 1.0 OUTLIER -72.89 -23.99 60.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 110.27 -179.938 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.453 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 2.4 t -75.74 -15.51 60.27 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.52 1.138 . . . . 0.0 110.001 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.28 -13.65 43.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.113 . . . . 0.0 111.001 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' PHE . . . . . 0.534 ' CD2' ' NH1' ' A' ' 10' ' ' ARG . 0.2 OUTLIER -64.84 -50.58 62.6 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 111.001 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' PRO . . . . . 0.514 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.4 Cg_endo -75.01 -22.7 14.51 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.491 1.785 . . . . 0.0 110.972 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 42.5 t -85.67 -24.61 26.97 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.459 1.099 . . . . 0.0 110.042 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.2 m -73.02 -16.07 61.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.988 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 110.266 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 5.0 mmtt . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -84.49 -21.12 30.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.555 1.159 . . . . 0.0 109.301 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -62.62 -30.83 71.65 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.561 1.163 . . . . 0.0 109.289 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -75.11 -20.64 59.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.275 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 8.3 m80 -75.44 -22.35 57.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 109.674 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.39 -30.29 70.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 109.304 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -65.28 -23.8 67.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 111.0 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 11.5 ttt180 -70.74 -23.44 62.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 110.293 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.453 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.3 OUTLIER -75.65 -15.38 60.33 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.142 . . . . 0.0 109.988 -179.98 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.29 -13.66 43.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.956 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' PHE . . . . . 0.518 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.85 -50.57 62.62 Favored Pre-proline 0 C--N 1.324 -0.537 0 O-C-N 124.513 1.133 . . . . 0.0 111.073 179.945 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' PRO . . . . . 0.518 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -75.05 -22.66 14.49 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.551 1.817 . . . . 0.0 111.045 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -85.62 -24.71 27.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.981 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -67.65 -20.53 65.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 1.148 . . . . 0.0 110.002 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 110.297 -179.996 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 11.1 mtpt . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -70.95 -21.33 62.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.68 -30.74 71.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 109.305 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.09 -20.69 59.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.429 1.081 . . . . 0.0 110.264 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 15.3 m-70 -75.51 -22.31 57.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.167 . . . . 0.0 109.538 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.43 -30.33 70.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 109.272 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -65.12 -23.62 67.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.567 1.167 . . . . 0.0 110.978 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.85 -23.3 62.3 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.587 1.179 . . . . 0.0 110.248 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.447 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 4.2 t -75.77 -15.4 60.27 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.534 1.146 . . . . 0.0 109.975 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.32 -13.64 43.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 110.975 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' PHE . . . . . 0.516 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.93 -50.52 62.24 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 110.968 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' PRO . . . . . 0.516 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.01 -22.71 14.5 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.547 1.814 . . . . 0.0 110.998 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 21.8 t -85.59 -24.64 27.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 110.097 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 26.8 p -75.4 -22.03 57.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.994 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 58.6 tt0 . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.517 1.135 . . . . 0.0 110.325 -179.98 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 18.1 mttt . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.353 -0.61 . . . . 0.0 109.353 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -80.56 -20.87 42.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.259 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.2 mp -62.91 -30.75 71.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 109.264 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.21 -20.59 59.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.284 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 26.6 m-70 -75.49 -22.29 57.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.563 1.164 . . . . 0.0 109.614 179.911 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.44 -30.26 69.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.321 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -65.21 -23.77 67.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 111.001 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 15.3 ttt-85 -70.78 -23.34 62.38 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 110.307 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.453 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.3 OUTLIER -75.83 -15.31 60.25 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.918 -179.913 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.34 -13.62 43.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.143 . . . . 0.0 110.989 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.93 -50.52 62.28 Favored Pre-proline 0 C--N 1.324 -0.526 0 O-C-N 124.564 1.165 . . . . 0.0 110.996 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -74.99 -22.76 14.49 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.477 1.777 . . . . 0.0 110.99 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.8 t -85.6 -24.59 27.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 110.058 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 30.4 t -78.67 -21.16 48.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 110.035 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 . . . . . 0 C--N 1.326 -0.413 0 O-C-N 124.473 1.108 . . . . 0.0 110.306 179.986 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 10.1 tttt . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.268 -0.641 . . . . 0.0 109.268 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -72.07 -21.2 61.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -62.55 -30.84 71.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.305 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -75.07 -20.66 59.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.48 -22.37 57.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 109.569 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.48 -30.18 69.82 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.096 . . . . 0.0 109.279 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -65.69 -23.95 66.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 110.986 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.79 -23.24 62.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 110.371 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.448 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 29.0 t -75.76 -15.5 60.26 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.541 1.151 . . . . 0.0 109.959 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -87.29 -13.58 43.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 110.957 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.89 -50.49 62.72 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.568 1.167 . . . . 0.0 111.006 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.02 -22.7 14.49 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.575 1.829 . . . . 0.0 111.032 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -85.67 -24.66 26.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 109.956 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 20.4 t -66.22 -13.79 60.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 109.921 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.453 1.096 . . . . 0.0 110.33 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -65.57 -21.12 66.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 109.258 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.63 -30.87 71.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.264 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -75.04 -20.65 59.48 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.455 1.097 . . . . 0.0 110.331 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 25.1 m-70 -75.53 -22.38 57.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.566 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.34 -30.33 70.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 109.322 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -65.27 -23.73 67.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 110.997 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.78 -23.31 62.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.074 . . . . 0.0 110.373 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.447 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -75.76 -15.39 60.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 109.978 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.3 -13.6 43.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 110.979 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' PHE . . . . . 0.514 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.91 -50.64 61.8 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.926 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' PRO . . . . . 0.514 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.4 Cg_endo -74.93 -22.7 14.69 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.455 1.766 . . . . 0.0 111.042 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 48.0 t -85.67 -24.68 26.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 110.017 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -70.27 -17.23 63.1 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 0.0 109.981 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 110.282 -179.954 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -70.9 -21.06 62.43 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.575 1.172 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.58 -30.85 71.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.6 mtt180 -75.15 -20.61 59.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.432 1.082 . . . . 0.0 110.275 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 2.4 m80 -75.44 -22.5 57.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.391 1.057 . . . . 0.0 109.603 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.29 -30.22 70.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.324 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -65.3 -23.71 67.09 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.502 1.127 . . . . 0.0 111.024 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 21.7 mtp180 -70.76 -23.31 62.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 110.386 179.906 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.448 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 35.5 t -75.73 -15.37 60.29 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.515 1.134 . . . . 0.0 109.993 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.35 -13.6 43.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.531 1.145 . . . . 0.0 110.968 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' PHE . . . . . 0.516 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.94 -50.56 61.94 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 110.983 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' PRO . . . . . 0.516 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.5 Cg_endo -75.01 -22.63 14.59 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.494 1.787 . . . . 0.0 111.015 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 13.2 t -85.61 -24.69 27.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.957 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 7.6 t -84.17 -12.18 55.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.409 1.068 . . . . 0.0 109.912 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.37 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 6.1 mttt . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -82.27 -21.47 36.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.136 . . . . 0.0 109.309 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.45 -30.76 71.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.278 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -75.14 -20.62 59.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 110.291 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -75.53 -22.39 57.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.547 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.33 -30.34 70.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -65.25 -23.67 67.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 111.028 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.83 -23.26 62.31 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 1.124 . . . . 0.0 110.397 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.452 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 13.2 t -75.65 -15.46 60.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 110.035 179.898 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.7 mtm -87.29 -13.61 43.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.126 . . . . 0.0 111.02 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.9 -50.58 62.22 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.419 1.074 . . . . 0.0 110.977 -179.984 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.05 -22.64 14.52 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.497 1.788 . . . . 0.0 110.967 -179.924 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 34.7 t -85.66 -24.68 26.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.576 1.173 . . . . 0.0 109.966 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -67.07 -15.25 63.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.603 1.19 . . . . 0.0 110.028 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 11.7 tt0 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 110.312 179.975 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 31.3 mttp . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -69.75 -21.48 63.45 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.582 1.176 . . . . 0.0 109.305 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 10.2 tp -62.32 -30.78 71.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 109.379 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -75.14 -20.62 59.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.147 . . . . 0.0 110.309 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 3.9 m80 -75.5 -22.32 57.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 109.535 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.43 -30.33 70.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.438 1.086 . . . . 0.0 109.201 -179.945 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -65.25 -23.79 67.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 0.0 110.945 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 96.2 mtt180 -70.75 -23.37 62.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.446 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 2.4 t -75.73 -15.44 60.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.13 . . . . 0.0 109.998 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.25 -13.61 43.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 0.0 111.021 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.9 -50.54 62.37 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 110.993 179.996 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.4 Cg_endo -75.03 -22.66 14.53 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.406 1.74 . . . . 0.0 111.009 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.4 t -85.64 -24.73 26.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 110.041 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.88 -18.13 65.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.024 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 110.394 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -71.48 -21.33 61.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.235 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.9 mm? -62.53 -30.83 71.58 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.501 1.126 . . . . 0.0 109.293 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.3 mtm180 -75.09 -20.64 59.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.119 . . . . 0.0 110.293 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 12.5 m80 -75.45 -22.42 57.31 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.553 1.158 . . . . 0.0 109.601 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.36 -30.27 70.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 109.323 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.7 m-85 -65.3 -23.68 67.09 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.479 1.112 . . . . 0.0 111.017 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.95 -23.27 62.2 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 110.236 -179.944 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.453 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 8.0 t -75.69 -15.45 60.3 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 0.0 110.037 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -87.28 -13.63 43.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.152 . . . . 0.0 110.979 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.92 -50.54 62.25 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 111.002 -179.958 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.1 Cg_endo -75.06 -22.65 14.49 Favored 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.585 1.834 . . . . 0.0 110.965 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.7 t -85.63 -24.65 27.03 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.427 1.079 . . . . 0.0 110.037 179.945 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.97 -16.19 63.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.922 -179.924 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 110.292 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 13.4 mttt . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 109.241 -0.652 . . . . 0.0 109.241 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -73.88 -21.5 60.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -62.33 -30.79 71.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.299 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.19 -20.64 59.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.415 1.072 . . . . 0.0 110.22 -179.929 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.48 -22.29 57.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.518 1.136 . . . . 0.0 109.657 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.42 -30.31 70.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.15 . . . . 0.0 109.277 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -65.29 -23.7 67.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.44 1.087 . . . . 0.0 110.96 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -70.91 -23.16 62.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.306 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.448 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 46.9 t -75.88 -15.35 60.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.957 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.3 -13.59 43.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.103 . . . . 0.0 110.98 179.954 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.94 -50.5 62.29 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.44 1.088 . . . . 0.0 111.027 -179.97 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -75.05 -22.63 14.52 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.533 1.807 . . . . 0.0 111.035 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 18.0 m -85.65 -24.74 26.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.554 1.159 . . . . 0.0 109.969 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 40.1 t -81.51 -10.31 59.5 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 0.0 109.989 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 110.239 -179.957 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -72.96 -21.27 60.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.326 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.53 -30.81 71.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.525 1.141 . . . . 0.0 109.282 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.11 -20.64 59.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.315 179.941 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.43 -22.43 57.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.122 . . . . 0.0 109.561 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.48 -30.17 69.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 0.0 109.259 -179.901 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -65.48 -23.93 67.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 110.978 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 4.3 mmm180 -73.16 -24.07 60.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.485 1.115 . . . . 0.0 110.279 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.444 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.0 OUTLIER -75.85 -15.79 60.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.969 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -87.26 -13.52 43.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 110.991 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.84 -50.53 62.88 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.438 1.087 . . . . 0.0 111.052 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.09 -22.6 14.49 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.497 1.788 . . . . 0.0 111.012 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 40.2 t -85.68 -24.7 26.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.426 1.079 . . . . 0.0 109.957 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -69.56 -21.29 63.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.12 . . . . 0.0 110.005 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 24.0 mt-10 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.288 179.983 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.7 mpt_? . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.325 -0.25 . . . . 0.0 110.325 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 50.2 m -85.49 -18.11 34.48 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.518 1.136 . . . . 0.0 109.971 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -76.43 -19.16 58.37 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.543 1.152 . . . . 0.0 109.294 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -76.77 -21.34 55.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.438 1.086 . . . . 0.0 109.287 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -62.46 -30.79 71.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 109.34 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.1 -20.6 59.38 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.478 1.111 . . . . 0.0 110.368 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 3.8 t60 -75.5 -22.4 57.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.16 . . . . 0.0 109.611 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.62 -29.94 69.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 109.281 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -70.66 -21.76 62.57 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.459 1.099 . . . . 0.0 111.04 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.06 -24.42 59.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 110.31 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.449 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -75.87 -15.48 60.21 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.468 1.105 . . . . 0.0 110.0 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -87.34 -13.55 43.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.586 1.179 . . . . 0.0 110.997 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' PHE . . . . . 0.514 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.89 -50.56 62.36 Favored Pre-proline 0 C--N 1.326 -0.414 0 O-C-N 124.471 1.107 . . . . 0.0 110.975 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.514 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -74.99 -22.68 14.58 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.592 1.838 . . . . 0.0 111.024 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -85.6 -24.76 27.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 110.003 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 11.1 t -82.8 -22.07 34.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 110.042 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.142 . . . . 0.0 110.304 -179.957 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -94.33 9.6 37.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.995 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 37.1 tttt -65.01 -22.32 66.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 109.283 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.52 -21.59 65.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.27 -30.91 71.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 4.6 ttp180 -75.1 -20.58 59.39 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 110.317 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 1.9 t-80 -75.49 -22.41 57.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.426 1.079 . . . . 0.0 109.609 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.36 -30.23 69.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.289 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -65.37 -23.79 67.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 111.002 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 33.8 mtt-85 -70.75 -23.36 62.41 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.448 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 24.8 t -75.77 -15.35 60.28 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.594 1.184 . . . . 0.0 109.998 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.33 -13.62 43.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.448 1.093 . . . . 0.0 111.001 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.89 -50.58 62.22 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 0.0 110.986 179.99 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.4 Cg_endo -75.0 -22.69 14.54 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.502 1.791 . . . . 0.0 110.972 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 22.1 t -85.63 -24.72 27.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 109.997 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 88.2 p -80.81 -19.17 45.29 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.458 1.099 . . . . 0.0 109.948 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.44 1.088 . . . . 0.0 110.331 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.405 ' NH1' ' HA ' ' A' ' 1' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.314 -0.254 . . . . 0.0 110.314 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 62.2 m -79.73 -6.12 56.62 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 109.955 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -85.0 7.87 19.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.104 . . . . 0.0 109.358 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -78.38 -21.33 49.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.269 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.3 tt -62.51 -30.87 71.6 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.1 mpp_? -75.07 -20.69 59.41 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.501 1.126 . . . . 0.0 110.328 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -75.36 -22.46 57.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.414 1.071 . . . . 0.0 109.62 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.59 -30.01 69.5 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -68.18 -23.38 64.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 1.095 . . . . 0.0 110.968 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -72.04 -23.77 61.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.37 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.452 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 3.6 t -75.7 -15.52 60.29 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.126 . . . . 0.0 110.004 179.946 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.34 -13.54 43.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.93 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.93 -50.5 62.39 Favored Pre-proline 0 C--N 1.324 -0.532 0 O-C-N 124.555 1.16 . . . . 0.0 111.01 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -75.04 -22.68 14.49 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.493 1.786 . . . . 0.0 111.058 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 3.3 m -85.6 -24.69 27.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 110.016 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -67.43 -19.92 65.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.042 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 110.31 -179.989 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 6.1 mmm180 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.327 -0.249 . . . . 0.0 110.327 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -81.71 -20.63 39.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 0.0 109.979 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -66.65 -19.64 65.81 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.515 1.135 . . . . 0.0 109.329 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -70.6 -21.55 62.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -62.31 -30.8 71.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.319 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.11 -20.62 59.36 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 110.251 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -75.52 -22.36 57.2 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.464 1.102 . . . . 0.0 109.55 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.41 -30.3 70.03 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.138 . . . . 0.0 109.311 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -65.21 -23.78 67.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 110.989 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 16.7 ttm-85 -70.76 -23.42 62.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 110.313 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.446 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 28.8 t -75.67 -15.29 60.34 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.435 1.084 . . . . 0.0 110.033 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.3 mmt -87.31 -13.71 42.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.962 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' PHE . . . . . 0.516 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.98 -50.48 62.09 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.433 1.083 . . . . 0.0 110.984 -179.94 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.516 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -75.01 -22.72 14.5 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.441 1.759 . . . . 0.0 110.964 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 11.8 t -85.61 -24.67 27.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.458 1.099 . . . . 0.0 110.01 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 5.0 m -74.22 -9.72 58.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 110.004 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 0.0 110.258 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.318 -0.253 . . . . 0.0 110.318 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -87.92 9.37 22.36 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.541 1.15 . . . . 0.0 110.004 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -82.51 -21.93 35.27 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.556 1.16 . . . . 0.0 109.311 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -68.12 -21.36 64.94 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.473 1.108 . . . . 0.0 109.356 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.3 mt -62.55 -30.81 71.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.427 1.08 . . . . 0.0 109.285 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.2 mpt_? -75.08 -20.65 59.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 110.292 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -75.49 -22.34 57.3 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.559 1.162 . . . . 0.0 109.612 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.7 -29.9 69.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 109.304 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -70.6 -21.84 62.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 111.004 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -74.11 -24.35 59.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.135 . . . . 0.0 110.276 -179.933 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.45 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 18.0 t -75.88 -15.56 60.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.416 1.072 . . . . 0.0 109.981 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.26 -13.56 43.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 111.004 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.91 -50.58 62.12 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.118 . . . . 0.0 110.982 -179.983 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -74.94 -22.65 14.73 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.461 1.769 . . . . 0.0 111.061 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.2 m -85.72 -24.69 26.85 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.955 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 29.3 t -76.11 -22.0 56.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.56 1.163 . . . . 0.0 110.01 179.943 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.395 1.059 . . . . 0.0 110.326 -179.97 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.3 mtp85 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.328 -0.249 . . . . 0.0 110.328 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -86.13 9.08 18.45 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 0.0 110.028 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -71.18 -20.61 62.26 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.438 1.086 . . . . 0.0 109.282 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -80.84 -21.52 40.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.09 . . . . 0.0 109.273 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.4 tp -62.38 -30.85 71.49 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 0.0 109.288 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.04 -20.67 59.47 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.529 1.143 . . . . 0.0 110.309 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -75.42 -22.39 57.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.438 1.086 . . . . 0.0 109.581 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.34 -30.28 70.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 109.364 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -65.38 -23.7 67.04 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.486 1.117 . . . . 0.0 110.95 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 6.3 mmt180 -70.83 -23.28 62.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.319 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.449 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -75.75 -15.37 60.28 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.42 1.075 . . . . 0.0 109.964 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.32 -13.69 42.9 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.47 1.106 . . . . 0.0 110.998 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' PHE . . . . . 0.519 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.92 -50.52 62.35 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.42 1.075 . . . . 0.0 111.001 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.519 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -74.97 -22.75 14.56 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.52 1.8 . . . . 0.0 111.01 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 50.5 m -85.65 -24.64 26.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 110.01 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 46.2 t -78.7 -18.21 54.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.552 1.158 . . . . 0.0 109.966 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.512 1.132 . . . . 0.0 110.284 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.362 0 N-CA-C 110.375 -0.231 . . . . 0.0 110.375 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -85.67 8.43 19.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 110.034 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.3 -16.53 63.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.328 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -67.03 -21.11 65.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.36 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.64 -30.83 71.66 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.518 1.136 . . . . 0.0 109.255 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 8.4 mmt-85 -75.05 -20.73 59.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 110.315 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -75.45 -22.34 57.39 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.132 . . . . 0.0 109.641 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.39 -30.31 70.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 109.341 179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -65.25 -23.69 67.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 111.031 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.87 -23.22 62.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 0.0 110.307 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.449 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 26.2 t -75.77 -15.5 60.25 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.568 1.167 . . . . 0.0 109.944 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.27 -13.59 43.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.446 1.092 . . . . 0.0 111.021 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' PHE . . . . . 0.518 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.88 -50.59 62.27 Favored Pre-proline 0 C--N 1.326 -0.437 0 O-C-N 124.523 1.139 . . . . 0.0 110.99 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.518 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.01 -22.74 14.48 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.486 1.782 . . . . 0.0 110.987 -179.93 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 11.4 t -85.55 -24.69 27.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 0.0 109.994 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -65.76 -14.13 60.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 109.93 -179.911 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 0.0 110.396 179.952 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 110.382 -0.229 . . . . 0.0 110.382 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -94.68 10.85 33.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.972 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.78 -21.18 59.46 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.138 . . . . 0.0 109.295 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -75.45 -21.18 58.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.587 1.179 . . . . 0.0 109.33 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.58 -30.83 71.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.138 . . . . 0.0 109.299 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -75.04 -20.7 59.45 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.576 1.172 . . . . 0.0 110.353 179.946 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -75.49 -22.42 57.21 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.531 1.144 . . . . 0.0 109.568 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.37 -30.3 70.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 109.272 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -65.33 -23.63 67.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 110.96 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -70.94 -23.16 62.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 110.287 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.449 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 1.0 OUTLIER -75.76 -15.45 60.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 109.995 179.948 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -87.28 -13.55 43.38 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.577 1.173 . . . . 0.0 111.014 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' PHE . . . . . 0.516 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -65.0 -50.52 61.78 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.104 . . . . 0.0 110.96 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.516 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.1 Cg_endo -74.98 -22.69 14.58 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.485 1.781 . . . . 0.0 111.025 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -85.74 -24.57 26.86 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.545 1.153 . . . . 0.0 110.008 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -67.51 -19.98 65.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 110.039 179.879 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.507 1.129 . . . . 0.0 110.303 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.355 -0.239 . . . . 0.0 110.355 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -94.94 12.42 28.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 1.102 . . . . 0.0 110.046 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 1.2 tttm -69.77 -20.96 63.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.275 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -83.87 -21.32 32.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.42 -30.86 71.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.335 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.07 -20.6 59.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 110.337 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 4.9 m80 -75.51 -22.34 57.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 109.559 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.72 -29.97 69.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.125 . . . . 0.0 109.255 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -69.05 -22.74 64.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.566 1.166 . . . . 0.0 110.985 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.534 ' NH1' ' CD2' ' A' ' 13' ' ' PHE . 1.0 OUTLIER -72.89 -23.99 60.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 110.27 -179.938 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.453 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 2.4 t -75.74 -15.51 60.27 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.52 1.138 . . . . 0.0 110.001 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.28 -13.65 43.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.113 . . . . 0.0 111.001 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' PHE . . . . . 0.534 ' CD2' ' NH1' ' A' ' 10' ' ' ARG . 0.2 OUTLIER -64.84 -50.58 62.6 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 111.001 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.514 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.4 Cg_endo -75.01 -22.7 14.51 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.491 1.785 . . . . 0.0 110.972 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 42.5 t -85.67 -24.61 26.97 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.459 1.099 . . . . 0.0 110.042 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.2 m -73.02 -16.07 61.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.988 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 110.266 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 8.6 ptm180 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.333 -0.247 . . . . 0.0 110.333 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -94.85 9.71 38.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 109.945 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 5.0 mmtt -74.56 -18.37 60.59 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 109.284 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -84.49 -21.12 30.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.555 1.159 . . . . 0.0 109.301 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -62.62 -30.83 71.65 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.561 1.163 . . . . 0.0 109.289 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -75.11 -20.64 59.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.275 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 8.3 m80 -75.44 -22.35 57.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 109.674 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.39 -30.29 70.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 109.304 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -65.28 -23.8 67.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 111.0 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 11.5 ttt180 -70.74 -23.44 62.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 110.293 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.453 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.3 OUTLIER -75.65 -15.38 60.33 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.142 . . . . 0.0 109.988 -179.98 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.29 -13.66 43.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.956 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' PHE . . . . . 0.518 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.85 -50.57 62.62 Favored Pre-proline 0 C--N 1.324 -0.537 0 O-C-N 124.513 1.133 . . . . 0.0 111.073 179.945 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.518 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -75.05 -22.66 14.49 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.551 1.817 . . . . 0.0 111.045 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -85.62 -24.71 27.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.981 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -67.65 -20.53 65.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 1.148 . . . . 0.0 110.002 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 110.297 -179.996 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.385 -0.228 . . . . 0.0 110.385 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -94.81 -20.55 19.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.41 1.069 . . . . 0.0 109.937 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 11.1 mtpt -73.15 -21.48 60.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 109.327 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -70.95 -21.33 62.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 109.316 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.68 -30.74 71.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 109.305 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.09 -20.69 59.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.429 1.081 . . . . 0.0 110.264 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 15.3 m-70 -75.51 -22.31 57.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.568 1.167 . . . . 0.0 109.538 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.43 -30.33 70.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 109.272 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -65.12 -23.62 67.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.567 1.167 . . . . 0.0 110.978 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.85 -23.3 62.3 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.587 1.179 . . . . 0.0 110.248 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.447 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 4.2 t -75.77 -15.4 60.27 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.534 1.146 . . . . 0.0 109.975 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.32 -13.64 43.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 110.975 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' PHE . . . . . 0.516 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.93 -50.52 62.24 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 110.968 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.516 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.01 -22.71 14.5 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.547 1.814 . . . . 0.0 110.998 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 21.8 t -85.59 -24.64 27.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 110.097 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 26.8 p -75.4 -22.03 57.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.994 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 58.6 tt0 . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.517 1.135 . . . . 0.0 110.325 -179.98 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.5 mmm180 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.33 -0.248 . . . . 0.0 110.33 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -85.91 -22.83 27.26 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 110.005 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 18.1 mttt -84.94 7.78 19.93 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.466 1.104 . . . . 0.0 109.353 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -80.56 -20.87 42.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.259 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.2 mp -62.91 -30.75 71.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 109.264 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.21 -20.59 59.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.284 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 26.6 m-70 -75.49 -22.29 57.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.563 1.164 . . . . 0.0 109.614 179.911 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.44 -30.26 69.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.321 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -65.21 -23.77 67.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 111.001 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 15.3 ttt-85 -70.78 -23.34 62.38 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.509 1.131 . . . . 0.0 110.307 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.453 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.3 OUTLIER -75.83 -15.31 60.25 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.918 -179.913 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.34 -13.62 43.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.143 . . . . 0.0 110.989 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.93 -50.52 62.28 Favored Pre-proline 0 C--N 1.324 -0.526 0 O-C-N 124.564 1.165 . . . . 0.0 110.996 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -74.99 -22.76 14.49 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.477 1.777 . . . . 0.0 110.99 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.8 t -85.6 -24.59 27.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 110.058 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 30.4 t -78.67 -21.16 48.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 110.035 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 . . . . . 0 C--N 1.326 -0.413 0 O-C-N 124.473 1.108 . . . . 0.0 110.306 179.986 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -88.53 11.15 17.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 0.0 110.02 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 10.1 tttt -82.1 -20.83 37.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 109.268 -179.935 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -72.07 -21.2 61.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -62.55 -30.84 71.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 109.305 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -75.07 -20.66 59.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.48 -22.37 57.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 109.569 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.48 -30.18 69.82 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.096 . . . . 0.0 109.279 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -65.69 -23.95 66.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 110.986 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.79 -23.24 62.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 110.371 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.448 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 29.0 t -75.76 -15.5 60.26 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.541 1.151 . . . . 0.0 109.959 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -87.29 -13.58 43.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 110.957 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.89 -50.49 62.72 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.568 1.167 . . . . 0.0 111.006 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.02 -22.7 14.49 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.575 1.829 . . . . 0.0 111.032 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -85.67 -24.66 26.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 109.956 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 20.4 t -66.22 -13.79 60.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 109.921 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.453 1.096 . . . . 0.0 110.33 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.3 ptp85 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.29 -0.263 . . . . 0.0 110.29 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 14.1 m -93.91 -12.81 28.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.431 1.082 . . . . 0.0 109.998 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.89 -22.98 29.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.157 . . . . 0.0 109.27 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -65.57 -21.12 66.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 109.258 -179.943 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.63 -30.87 71.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.264 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -75.04 -20.65 59.48 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.455 1.097 . . . . 0.0 110.331 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 25.1 m-70 -75.53 -22.38 57.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.566 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.34 -30.33 70.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 109.322 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -65.27 -23.73 67.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 110.997 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.78 -23.31 62.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.419 1.074 . . . . 0.0 110.373 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.447 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -75.76 -15.39 60.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 109.978 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.3 -13.6 43.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 110.979 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' PHE . . . . . 0.514 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.91 -50.64 61.8 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.926 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.514 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.4 Cg_endo -74.93 -22.7 14.69 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.455 1.766 . . . . 0.0 111.042 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 48.0 t -85.67 -24.68 26.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 110.017 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -70.27 -17.23 63.1 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 0.0 109.981 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 110.282 -179.954 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 110.272 -0.27 . . . . 0.0 110.272 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -94.08 -15.24 24.92 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 110.052 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -67.67 -22.65 65.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 109.318 179.947 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -70.9 -21.06 62.43 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.575 1.172 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.58 -30.85 71.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.6 mtt180 -75.15 -20.61 59.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.432 1.082 . . . . 0.0 110.275 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 2.4 m80 -75.44 -22.5 57.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.391 1.057 . . . . 0.0 109.603 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.29 -30.22 70.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.324 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -65.3 -23.71 67.09 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.502 1.127 . . . . 0.0 111.024 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 21.7 mtp180 -70.76 -23.31 62.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 110.386 179.906 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.448 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 35.5 t -75.73 -15.37 60.29 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.515 1.134 . . . . 0.0 109.993 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.35 -13.6 43.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.531 1.145 . . . . 0.0 110.968 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' PHE . . . . . 0.516 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.94 -50.56 61.94 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 110.983 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.516 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.5 Cg_endo -75.01 -22.63 14.59 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.494 1.787 . . . . 0.0 111.015 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 13.2 t -85.61 -24.69 27.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.957 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 7.6 t -84.17 -12.18 55.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.409 1.068 . . . . 0.0 109.912 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 110.37 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.367 0 N-CA-C 110.38 -0.23 . . . . 0.0 110.38 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -89.21 11.5 18.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 110.03 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 6.1 mttt -85.07 7.87 19.98 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.445 1.09 . . . . 0.0 109.317 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -82.27 -21.47 36.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.136 . . . . 0.0 109.309 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.45 -30.76 71.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.278 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -75.14 -20.62 59.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 110.291 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -75.53 -22.39 57.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.547 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.33 -30.34 70.14 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -65.25 -23.67 67.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 111.028 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.83 -23.26 62.31 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 1.124 . . . . 0.0 110.397 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.452 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 13.2 t -75.65 -15.46 60.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 110.035 179.898 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.7 mtm -87.29 -13.61 43.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.126 . . . . 0.0 111.02 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.9 -50.58 62.22 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.419 1.074 . . . . 0.0 110.977 -179.984 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.05 -22.64 14.52 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.497 1.788 . . . . 0.0 110.967 -179.924 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 34.7 t -85.66 -24.68 26.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.576 1.173 . . . . 0.0 109.966 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -67.07 -15.25 63.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.603 1.19 . . . . 0.0 110.028 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 11.7 tt0 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 110.312 179.975 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.22 -21.09 22.32 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.45 1.094 . . . . 0.0 110.036 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 31.3 mttp -65.21 -20.86 66.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.272 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -69.75 -21.48 63.45 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.582 1.176 . . . . 0.0 109.305 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 10.2 tp -62.32 -30.78 71.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 109.379 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -75.14 -20.62 59.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.147 . . . . 0.0 110.309 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 3.9 m80 -75.5 -22.32 57.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 109.535 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.43 -30.33 70.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.438 1.086 . . . . 0.0 109.201 -179.945 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -65.25 -23.79 67.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 0.0 110.945 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 96.2 mtt180 -70.75 -23.37 62.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.298 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.446 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 2.4 t -75.73 -15.44 60.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.13 . . . . 0.0 109.998 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.25 -13.61 43.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 0.0 111.021 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.9 -50.54 62.37 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 110.993 179.996 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.4 Cg_endo -75.03 -22.66 14.53 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.406 1.74 . . . . 0.0 111.009 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.4 t -85.64 -24.73 26.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 110.041 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.88 -18.13 65.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.024 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 110.394 179.954 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 66.0 mtp180 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.28 -0.267 . . . . 0.0 110.28 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -87.25 -18.3 30.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.0 109.979 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.11 7.86 20.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.301 179.943 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -71.48 -21.33 61.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.235 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.9 mm? -62.53 -30.83 71.58 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.501 1.126 . . . . 0.0 109.293 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.3 mtm180 -75.09 -20.64 59.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.119 . . . . 0.0 110.293 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 12.5 m80 -75.45 -22.42 57.31 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.553 1.158 . . . . 0.0 109.601 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.36 -30.27 70.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 109.323 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 1.7 m-85 -65.3 -23.68 67.09 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.479 1.112 . . . . 0.0 111.017 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.95 -23.27 62.2 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 110.236 -179.944 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.453 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 8.0 t -75.69 -15.45 60.3 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.13 . . . . 0.0 110.037 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -87.28 -13.63 43.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.152 . . . . 0.0 110.979 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.92 -50.54 62.25 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 111.002 -179.958 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.1 Cg_endo -75.06 -22.65 14.49 Favored 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.585 1.834 . . . . 0.0 110.965 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.7 t -85.63 -24.65 27.03 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.427 1.079 . . . . 0.0 110.037 179.945 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.97 -16.19 63.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.922 -179.924 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 110.292 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 21.4 mtt180 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -94.05 8.29 42.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.974 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 13.4 mttt -65.95 -19.55 65.9 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 109.241 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -73.88 -21.5 60.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -62.33 -30.79 71.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.299 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.19 -20.64 59.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.415 1.072 . . . . 0.0 110.22 -179.929 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.48 -22.29 57.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.518 1.136 . . . . 0.0 109.657 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.42 -30.31 70.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.15 . . . . 0.0 109.277 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -65.29 -23.7 67.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.44 1.087 . . . . 0.0 110.96 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -70.91 -23.16 62.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.306 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.448 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 46.9 t -75.88 -15.35 60.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.957 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.3 -13.59 43.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.103 . . . . 0.0 110.98 179.954 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' PHE . . . . . 0.515 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.2 OUTLIER -64.94 -50.5 62.29 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.44 1.088 . . . . 0.0 111.027 -179.97 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.515 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.3 Cg_endo -75.05 -22.63 14.52 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.533 1.807 . . . . 0.0 111.035 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 18.0 m -85.65 -24.74 26.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.554 1.159 . . . . 0.0 109.969 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 40.1 t -81.51 -10.31 59.5 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 0.0 109.989 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 110.239 -179.957 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 3.1 mtm-85 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -89.0 -21.96 23.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.456 1.097 . . . . 0.0 110.015 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.07 -17.25 43.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.142 . . . . 0.0 109.304 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -72.96 -21.27 60.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.326 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.53 -30.81 71.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.525 1.141 . . . . 0.0 109.282 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.11 -20.64 59.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.315 179.941 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.43 -22.43 57.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.122 . . . . 0.0 109.561 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.48 -30.17 69.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 0.0 109.259 -179.901 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -65.48 -23.93 67.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 110.978 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 4.3 mmm180 -73.16 -24.07 60.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.485 1.115 . . . . 0.0 110.279 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.444 ' C ' ' HD2' ' A' ' 14' ' ' PRO . 0.0 OUTLIER -75.85 -15.79 60.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.969 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -87.26 -13.52 43.55 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 110.991 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' PHE . . . . . 0.517 ' CB ' ' HD3' ' A' ' 14' ' ' PRO . 0.1 OUTLIER -64.84 -50.53 62.88 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.438 1.087 . . . . 0.0 111.052 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.517 ' HD3' ' CB ' ' A' ' 13' ' ' PHE . 18.2 Cg_endo -75.09 -22.6 14.49 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.497 1.788 . . . . 0.0 111.012 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 40.2 t -85.68 -24.7 26.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.426 1.079 . . . . 0.0 109.957 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -69.56 -21.29 63.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.12 . . . . 0.0 110.005 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 24.0 mt-10 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.288 179.983 . . . . . . . . 0 0 . 1 stop_ save_