data_1imi_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 1imi _Structure_validation_residue.Date_analyzed 2016-10-06 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.448 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 11.5 t . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 108.329 -0.989 . . . . 0.0 108.329 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.4 t -71.53 -5.45 33.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.573 1.17 . . . . 0.0 108.291 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.1 t -79.38 -36.14 39.69 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 110.017 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -86.27 146.03 41.53 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -26.53 10.98 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.474 1.776 . . . . 0.0 111.019 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 20.6 ttm180 -71.97 -6.56 42.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 110.305 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.448 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.8 t -122.96 -44.54 2.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 108.306 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -54.34 -22.99 13.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 1.7 m0 -49.57 -30.25 8.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 108.023 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 98.7 mtt180 -127.62 52.33 1.85 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 110.286 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 23.5 t . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 108.347 179.957 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.424 ' C ' ' H ' ' A' ' 4' ' ' SER . 11.8 t . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 108.323 -0.991 . . . . 0.0 108.323 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.0 t -72.57 -2.01 18.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 108.24 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' SER . . . . . 0.424 ' H ' ' C ' ' A' ' 2' ' ' CYS . 5.0 p -79.48 -36.35 38.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.994 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -88.4 146.18 37.18 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -22.86 14.35 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.474 1.776 . . . . 0.0 111.034 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 7.3 tpp85 -72.96 -14.33 61.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 110.247 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.407 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 4.9 t -116.08 -41.76 3.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 0.0 108.347 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -57.91 -21.73 45.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 57.8 t-105 -49.79 -28.63 6.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 108.01 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 56.3 ttt-85 -129.08 50.52 2.13 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 15.7 t . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 108.281 -179.987 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.449 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 10.7 t . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 108.316 -0.994 . . . . 0.0 108.316 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.6 t -71.1 -5.36 30.96 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.502 1.127 . . . . 0.0 108.307 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 4.4 p -79.58 -37.25 36.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.494 1.121 . . . . 0.0 110.045 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 62.4 m-20 -84.11 145.28 45.8 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -24.66 12.64 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.496 1.787 . . . . 0.0 111.008 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 13.2 tpp180 -73.36 -10.76 60.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.302 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.449 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.8 t -118.15 -44.68 2.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 108.353 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.1 -22.42 27.98 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.477 1.111 . . . . 0.0 109.284 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 52.5 t-105 -49.9 -26.47 4.13 Favored 'General case' 0 C--N 1.326 -0.427 0 N-CA-C 108.055 -1.091 . . . . 0.0 108.055 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 21.8 ptt-85 -133.5 51.04 2.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 110.267 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.0 t . . . . . 0 C--N 1.323 -0.572 0 O-C-N 124.461 1.1 . . . . 0.0 108.322 179.967 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.439 ' C ' ' H ' ' A' ' 4' ' ' SER . 12.0 t . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 108.236 -1.024 . . . . 0.0 108.236 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.9 t -72.34 -1.36 15.15 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.514 1.134 . . . . 0.0 108.352 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' SER . . . . . 0.439 ' H ' ' C ' ' A' ' 2' ' ' CYS . 3.3 p -79.45 -36.67 38.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.926 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -88.47 145.97 36.62 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.549 1.156 . . . . 0.0 109.248 -179.941 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 -21.53 15.62 Favored 'Trans proline' 0 C--N 1.362 1.249 0 O-C-N 124.501 1.79 . . . . 0.0 110.969 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 40.2 ttm-85 -73.96 -15.62 61.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 110.296 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.6 t -114.93 -41.15 3.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.565 1.166 . . . . 0.0 108.285 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -59.5 -21.69 60.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.306 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 44.4 t90 -49.71 -27.0 4.25 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.527 1.142 . . . . 0.0 108.046 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.2 ptm180 -135.74 45.21 2.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.241 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 10.6 t . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 108.309 -179.996 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.451 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 13.3 t . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 108.336 -0.987 . . . . 0.0 108.336 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.9 t -70.96 -4.42 24.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.544 1.152 . . . . 0.0 108.293 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' SER . . . . . 0.404 ' H ' ' C ' ' A' ' 2' ' ' CYS . 4.2 p -79.38 -33.36 42.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 110.058 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -88.87 146.16 36.22 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.326 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -25.96 11.45 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.508 1.793 . . . . 0.0 111.013 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 11.4 tpp180 -73.25 -7.81 53.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.133 . . . . 0.0 110.375 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.451 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 7.6 t -120.49 -43.39 2.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.552 1.157 . . . . 0.0 108.275 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.02 -25.05 27.58 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -49.77 -28.5 6.32 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.518 1.136 . . . . 0.0 107.978 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 21.5 ptt-85 -129.18 50.11 2.18 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 1.13 . . . . 0.0 110.313 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.5 t . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 108.321 179.957 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.43 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 9.6 t . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.3 t -71.58 -5.06 30.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 108.322 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 6.7 t -79.47 -36.49 38.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.573 1.171 . . . . 0.0 109.96 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -86.27 145.6 40.57 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.87 -25.41 12.16 Favored 'Trans proline' 0 C--N 1.359 1.102 0 O-C-N 124.555 1.819 . . . . 0.0 111.048 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 21.7 ttm180 -72.54 -9.01 58.04 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.44 1.088 . . . . 0.0 110.324 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.43 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.7 t -120.53 -44.26 2.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 0.0 108.352 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.69 -20.67 22.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 1.9 p-90 -49.65 -27.56 4.81 Favored 'General case' 0 C--N 1.324 -0.515 0 N-CA-C 107.904 -1.147 . . . . 0.0 107.904 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 28.9 mmt180 -137.84 48.32 2.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.287 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 13.5 t . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.443 1.089 . . . . 0.0 108.27 -179.971 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.417 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 10.7 t . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 108.317 -0.994 . . . . 0.0 108.317 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 17.2 t -70.31 -5.85 30.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 108.294 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.2 t -79.6 -38.44 33.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.054 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -82.8 145.69 50.87 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.91 -25.6 11.91 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.437 1.756 . . . . 0.0 111.01 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 30.4 ttp180 -74.74 -0.92 19.75 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.514 1.134 . . . . 0.0 110.323 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.417 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 8.3 t -129.13 -44.8 1.27 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 108.24 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.48 -23.96 42.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -49.7 -29.42 7.46 Favored 'General case' 0 C--N 1.326 -0.45 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 39.5 mmt180 -133.13 46.44 2.6 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 110.27 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.2 t . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 108.372 179.982 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.425 ' C ' ' H ' ' A' ' 4' ' ' SER . 12.4 t . . . . . 0 N--CA 1.454 -0.242 0 N-CA-C 108.278 -1.008 . . . . 0.0 108.278 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.0 t -72.4 -2.06 17.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 108.243 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' SER . . . . . 0.425 ' H ' ' C ' ' A' ' 2' ' ' CYS . 6.9 t -79.35 -36.22 39.75 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.494 1.121 . . . . 0.0 110.022 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -88.87 146.31 36.51 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.338 179.936 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -23.86 13.35 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.48 1.779 . . . . 0.0 110.987 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 22.3 ttm180 -72.41 -12.62 61.19 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.528 1.143 . . . . 0.0 110.282 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 5.0 t -117.48 -42.04 2.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 108.315 179.954 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.98 -23.23 31.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -49.6 -28.7 6.04 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 107.955 -1.128 . . . . 0.0 107.955 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 26.6 ttm180 -134.22 47.09 2.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.586 1.179 . . . . 0.0 110.284 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 14.1 t . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.441 1.088 . . . . 0.0 108.333 -179.999 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.421 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 8.9 t . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 108.278 -1.008 . . . . 0.0 108.278 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.9 t -71.47 -5.84 36.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.565 1.165 . . . . 0.0 108.332 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 6.7 t -79.57 -36.59 37.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 109.965 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 60.1 m-20 -85.72 145.2 41.08 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.292 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.91 -25.09 12.4 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.508 1.794 . . . . 0.0 110.991 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 3.5 ttp180 -72.32 -9.79 58.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.43 1.081 . . . . 0.0 110.303 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.421 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.2 t -120.31 -44.77 2.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.553 1.158 . . . . 0.0 108.265 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.71 -20.21 20.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.258 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 54.0 t-105 -49.6 -26.98 4.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 108.01 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 12.3 ptp180 -139.23 46.78 1.92 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 110.37 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 14.1 t . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.163 . . . . 0.0 108.3 -179.965 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.428 ' C ' ' H ' ' A' ' 4' ' ' SER . 11.3 t . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 108.313 -0.995 . . . . 0.0 108.313 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.6 t -72.78 -1.62 17.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.431 1.082 . . . . 0.0 108.285 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' SER . . . . . 0.428 ' H ' ' C ' ' A' ' 2' ' ' CYS . 3.4 p -79.52 -35.85 39.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.125 . . . . 0.0 110.047 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -89.37 145.91 34.93 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -21.68 15.53 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.479 1.778 . . . . 0.0 110.995 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 48.4 ttp85 -73.67 -15.4 61.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 110.296 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.3 t -115.5 -41.13 3.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 108.333 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -59.63 -20.92 59.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 109.275 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 47.7 t-105 -49.7 -27.8 5.23 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.509 1.131 . . . . 0.0 107.95 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 89.7 mtm180 -135.36 46.51 2.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.278 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 10.3 t . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 108.261 -179.971 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.423 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 9.1 t . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 108.251 -1.018 . . . . 0.0 108.251 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.3 t -71.51 -5.22 31.49 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.555 1.16 . . . . 0.0 108.274 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.3 t -79.51 -36.77 38.03 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.48 1.113 . . . . 0.0 110.04 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -86.01 145.46 40.91 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.365 179.886 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -25.32 11.96 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.512 1.796 . . . . 0.0 110.99 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 6.7 tpp85 -71.92 -10.03 59.19 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.45 1.094 . . . . 0.0 110.318 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.423 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.5 t -119.74 -44.73 2.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.1 . . . . 0.0 108.258 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.2 -20.34 17.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.105 . . . . 0.0 109.295 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -49.56 -27.21 4.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 0.0 108.002 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 29.7 ptt180 -138.83 47.2 1.94 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.159 . . . . 0.0 110.284 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 15.1 t . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.493 1.121 . . . . 0.0 108.312 -179.962 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.438 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 10.1 t . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 108.331 -0.988 . . . . 0.0 108.331 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.5 t -71.0 -6.04 35.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 108.278 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.2 t -79.48 -37.34 37.07 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 110.026 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 19.1 m-20 -84.33 145.52 45.66 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.258 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -25.66 11.61 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.566 1.824 . . . . 0.0 111.002 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 34.4 ttp180 -72.25 -9.17 58.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.438 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.8 t -120.31 -45.2 2.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 108.297 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.88 -20.71 16.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 59.7 t-105 -49.67 -28.39 5.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 107.996 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 61.0 ttt180 -133.84 53.98 1.98 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 110.325 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 10.3 t . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 108.312 179.942 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.45 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 11.3 t . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.273 -1.01 . . . . 0.0 108.273 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.3 t -71.15 -6.05 36.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 108.317 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.2 t -79.36 -36.35 39.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.973 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 17.3 m-20 -85.65 146.06 43.16 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 109.239 -179.934 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.96 -26.68 10.76 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.467 1.772 . . . . 0.0 111.046 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 38.8 ttp85 -72.25 -5.16 33.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.582 1.176 . . . . 0.0 110.292 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.45 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 7.2 t -124.43 -44.85 1.97 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.45 1.093 . . . . 0.0 108.311 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -54.05 -23.52 13.95 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 109.33 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -49.53 -30.96 9.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 108.032 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 11.9 mmm180 -126.29 51.79 1.77 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 110.267 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 28.2 t . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.438 1.087 . . . . 0.0 108.248 -179.986 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 5.7 t . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 108.285 -1.006 . . . . 0.0 108.285 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 17.2 t -71.01 -5.9 34.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 108.297 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.0 t -79.68 -37.39 35.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.127 . . . . 0.0 109.962 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 16.5 m-20 -86.33 145.14 39.38 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 109.264 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.1 -25.98 11.2 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.607 1.846 . . . . 0.0 110.991 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 21.2 ttm180 -70.5 -10.03 58.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 110.289 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 8.4 t -120.81 -45.57 2.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 0.0 108.349 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.403 ' HA ' ' CB ' ' A' ' 12' ' ' CYS . . . -54.9 -19.31 6.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.369 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 65.0 t-105 -49.74 -32.07 12.83 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.478 1.111 . . . . 0.0 108.015 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 29.9 ttm180 -98.13 -28.96 13.5 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.515 1.134 . . . . 0.0 110.293 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.403 ' CB ' ' HA ' ' A' ' 9' ' ' ALA . 19.9 t . . . . . 0 C--N 1.326 -0.432 0 O-C-N 124.482 1.114 . . . . 0.0 108.302 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.459 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 15.6 t . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 108.276 -1.009 . . . . 0.0 108.276 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.5 t -70.91 -5.2 28.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 108.347 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' SER . . . . . 0.57 ' HG ' ' N ' ' A' ' 5' ' ' ASP . 4.2 p -79.31 -37.64 37.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 0.0 110.033 179.93 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . 0.57 ' N ' ' HG ' ' A' ' 4' ' ' SER . 3.3 m-20 -83.76 146.47 49.57 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.361 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -26.64 10.75 Favored 'Trans proline' 0 C--N 1.358 1.066 0 O-C-N 124.505 1.792 . . . . 0.0 111.055 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 40.5 ttm-85 -72.02 -7.91 51.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.304 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.459 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 7.2 t -121.34 -44.71 2.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 108.318 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.79 -20.73 16.08 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 109.294 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 3.1 p-90 -49.46 -28.13 4.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.562 1.164 . . . . 0.0 108.017 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 14.2 mmt180 -99.99 -44.02 6.17 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.51 1.131 . . . . 0.0 110.355 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 4.8 t . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.574 1.171 . . . . 0.0 108.3 179.99 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.447 ' C ' ' H ' ' A' ' 4' ' ' SER . 19.7 t . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.3 t -71.89 -1.22 13.53 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.563 1.164 . . . . 0.0 108.301 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' SER . . . . . 0.447 ' H ' ' C ' ' A' ' 2' ' ' CYS . 5.0 p -79.35 -37.54 37.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.963 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -86.0 146.59 43.44 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.237 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -22.41 14.78 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.513 1.796 . . . . 0.0 111.015 179.909 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 35.6 ttp180 -74.38 -14.55 60.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.421 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 5.2 t -115.08 -41.14 3.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.444 1.09 . . . . 0.0 108.273 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -58.06 -23.96 56.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 -179.925 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 47.2 t-105 -49.84 -27.54 5.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 107.995 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 37.3 mmt180 -98.31 -52.29 3.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 110.272 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 108.322 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.46 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 17.3 t . . . . . 0 N--CA 1.452 -0.37 0 N-CA-C 108.334 -0.987 . . . . 0.0 108.334 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.0 t -70.74 -5.24 28.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.419 1.074 . . . . 0.0 108.35 179.946 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 7.6 t -79.46 -37.94 35.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 110.002 -179.941 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -83.19 146.46 51.33 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 17.9 Cg_endo -75.12 -25.8 11.35 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.492 1.785 . . . . 0.0 110.984 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 33.4 ttp180 -72.06 -10.32 59.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.313 179.95 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.46 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.1 t -119.17 -44.42 2.59 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.519 1.137 . . . . 0.0 108.298 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.8 -21.05 17.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.12 . . . . 0.0 109.271 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 57.4 t-105 -49.47 -29.35 6.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 108.04 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 44.4 mmt-85 -99.03 -43.39 6.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.351 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 5.2 t . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 108.333 179.951 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.461 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 17.4 t . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 108.299 -1.001 . . . . 0.0 108.299 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.7 t -70.75 -4.9 26.2 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.566 1.166 . . . . 0.0 108.247 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.8 p -79.48 -37.98 35.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.029 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -83.01 146.53 52.04 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.258 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -26.05 11.32 Favored 'Trans proline' 0 C--N 1.361 1.229 0 O-C-N 124.473 1.775 . . . . 0.0 111.015 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 21.5 ttm180 -72.32 -9.82 58.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.54 1.15 . . . . 0.0 110.307 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.461 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.8 t -119.48 -44.34 2.56 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.124 . . . . 0.0 108.279 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.42 -21.94 18.05 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 65.4 t-105 -49.4 -30.54 8.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.146 . . . . 0.0 107.979 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 18.9 tpt180 -96.88 -44.07 7.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.325 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 4.3 t . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 108.312 179.987 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.441 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 26.6 t . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.8 t -70.53 -4.84 24.95 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 108.278 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' SER . . . . . 0.407 ' H ' ' C ' ' A' ' 2' ' ' CYS . 6.5 t -79.28 -38.66 34.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.545 1.153 . . . . 0.0 109.941 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -81.92 147.01 57.07 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.309 -179.951 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 -26.52 11.04 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.472 1.775 . . . . 0.0 111.054 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 33.2 ttp180 -72.02 -9.24 58.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 110.341 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.441 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.3 t -121.32 -43.67 2.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 108.339 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.419 ' C ' ' N ' ' A' ' 11' ' ' ARG . . . -55.89 -21.36 19.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.269 -179.94 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 67.8 t-105 -49.13 -25.28 2.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 108.01 179.944 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.419 ' N ' ' C ' ' A' ' 9' ' ' ALA . 19.3 mmm180 -123.43 -54.76 1.77 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.408 1.068 . . . . 0.0 110.291 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 8.1 t . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.566 1.166 . . . . 0.0 108.302 179.954 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.418 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 24.2 t . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 108.33 -0.989 . . . . 0.0 108.33 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.4 t -71.16 -4.21 24.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 108.339 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' SER . . . . . 0.412 ' H ' ' C ' ' A' ' 2' ' ' CYS . 4.3 p -79.17 -37.68 37.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 110.018 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -84.18 147.3 50.25 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.08 -26.67 10.57 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.528 1.804 . . . . 0.0 110.96 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 21.4 ttm180 -71.61 -8.29 53.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.145 . . . . 0.0 110.256 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.418 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.1 t -122.85 -42.89 2.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 108.297 179.941 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.421 ' C ' ' N ' ' A' ' 11' ' ' ARG . . . -56.22 -20.72 19.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.291 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 4.0 p-90 -49.04 -25.54 2.09 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 107.974 -179.93 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.421 ' N ' ' C ' ' A' ' 9' ' ' ALA . 77.3 ttt180 -123.78 -52.36 1.79 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.255 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 8.4 t . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.551 1.157 . . . . 0.0 108.306 -179.947 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.014 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.448 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 11.5 t -80.31 -37.37 32.77 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.329 -0.989 . . . . 0.0 108.329 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.4 t -71.53 -5.45 33.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.573 1.17 . . . . 0.0 108.291 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.1 t -79.38 -36.14 39.69 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 110.017 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -86.27 146.03 41.53 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -26.53 10.98 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.474 1.776 . . . . 0.0 111.019 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 20.6 ttm180 -71.97 -6.56 42.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 110.305 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.448 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.8 t -122.96 -44.54 2.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 108.306 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -54.34 -22.99 13.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 1.7 m0 -49.57 -30.25 8.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 108.023 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 98.7 mtt180 -127.62 52.33 1.85 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 110.286 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 23.5 t -118.96 129.86 55.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 108.347 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.289 -2.026 0 O-C-N 124.532 1.145 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.424 ' C ' ' H ' ' A' ' 4' ' ' SER . 11.8 t -80.37 -36.82 33.43 Favored 'General case' 0 C--N 1.324 -0.519 0 N-CA-C 108.323 -0.991 . . . . 0.0 108.323 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.0 t -72.57 -2.01 18.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 108.24 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.424 ' H ' ' C ' ' A' ' 2' ' ' CYS . 5.0 p -79.48 -36.35 38.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.994 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -88.4 146.18 37.18 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -22.86 14.35 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.474 1.776 . . . . 0.0 111.034 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 7.3 tpp85 -72.96 -14.33 61.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 110.247 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.407 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 4.9 t -116.08 -41.76 3.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 0.0 108.347 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -57.91 -21.73 45.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 57.8 t-105 -49.79 -28.63 6.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 108.01 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 56.3 ttt-85 -129.08 50.52 2.13 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 15.7 t -116.99 59.86 0.75 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 108.281 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -1.984 0 O-C-N 124.461 1.1 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.94 0 N-CA-C 111.032 -0.827 . . . . 0.0 111.032 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.449 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 10.7 t -80.32 -37.54 32.38 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 108.316 -0.994 . . . . 0.0 108.316 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.6 t -71.1 -5.36 30.96 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.502 1.127 . . . . 0.0 108.307 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 4.4 p -79.58 -37.25 36.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.494 1.121 . . . . 0.0 110.045 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 62.4 m-20 -84.11 145.28 45.8 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -24.66 12.64 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.496 1.787 . . . . 0.0 111.008 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 13.2 tpp180 -73.36 -10.76 60.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.302 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.449 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.8 t -118.15 -44.68 2.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 108.353 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.1 -22.42 27.98 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.477 1.111 . . . . 0.0 109.284 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 52.5 t-105 -49.9 -26.47 4.13 Favored 'General case' 0 C--N 1.326 -0.427 0 N-CA-C 108.055 -1.091 . . . . 0.0 108.055 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 21.8 ptt-85 -133.5 51.04 2.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 110.267 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.0 t -113.73 120.04 39.44 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.461 1.1 . . . . 0.0 108.322 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.291 -1.964 0 O-C-N 124.423 1.077 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.974 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.439 ' C ' ' H ' ' A' ' 4' ' ' SER . 12.0 t -80.25 -36.67 34.3 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.236 -1.024 . . . . 0.0 108.236 -179.941 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.9 t -72.34 -1.36 15.15 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.514 1.134 . . . . 0.0 108.352 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.439 ' H ' ' C ' ' A' ' 2' ' ' CYS . 3.3 p -79.45 -36.67 38.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.926 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -88.47 145.97 36.62 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.549 1.156 . . . . 0.0 109.248 -179.941 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 -21.53 15.62 Favored 'Trans proline' 0 C--N 1.362 1.249 0 O-C-N 124.501 1.79 . . . . 0.0 110.969 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 40.2 ttm-85 -73.96 -15.62 61.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 110.296 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.6 t -114.93 -41.15 3.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.565 1.166 . . . . 0.0 108.285 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -59.5 -21.69 60.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.306 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 44.4 t90 -49.71 -27.0 4.25 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.527 1.142 . . . . 0.0 108.046 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.2 ptm180 -135.74 45.21 2.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.241 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 10.6 t -61.73 146.19 50.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 108.309 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.289 -2.024 0 O-C-N 124.458 1.099 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.451 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 13.3 t -80.16 -37.12 34.07 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.336 -0.987 . . . . 0.0 108.336 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.9 t -70.96 -4.42 24.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.544 1.152 . . . . 0.0 108.293 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.404 ' H ' ' C ' ' A' ' 2' ' ' CYS . 4.2 p -79.38 -33.36 42.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 110.058 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -88.87 146.16 36.22 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.326 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -25.96 11.45 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.508 1.793 . . . . 0.0 111.013 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 11.4 tpp180 -73.25 -7.81 53.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.133 . . . . 0.0 110.375 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.451 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 7.6 t -120.49 -43.39 2.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.552 1.157 . . . . 0.0 108.275 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.02 -25.05 27.58 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -49.77 -28.5 6.32 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.518 1.136 . . . . 0.0 107.978 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 21.5 ptt-85 -129.18 50.11 2.18 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 1.13 . . . . 0.0 110.313 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.5 t -114.61 103.22 10.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 108.321 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -1.999 0 O-C-N 124.559 1.162 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.004 0 N-CA-C 110.955 -0.858 . . . . 0.0 110.955 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.43 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 9.6 t -80.31 -37.32 32.9 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.3 t -71.58 -5.06 30.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 108.322 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 6.7 t -79.47 -36.49 38.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.573 1.171 . . . . 0.0 109.96 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -86.27 145.6 40.57 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.87 -25.41 12.16 Favored 'Trans proline' 0 C--N 1.359 1.102 0 O-C-N 124.555 1.819 . . . . 0.0 111.048 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 21.7 ttm180 -72.54 -9.01 58.04 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.44 1.088 . . . . 0.0 110.324 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.43 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.7 t -120.53 -44.26 2.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 0.0 108.352 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.69 -20.67 22.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 1.9 p-90 -49.65 -27.56 4.81 Favored 'General case' 0 C--N 1.324 -0.515 0 N-CA-C 107.904 -1.147 . . . . 0.0 107.904 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 28.9 mmt180 -137.84 48.32 2.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.287 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 13.5 t -63.19 146.15 53.97 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.443 1.089 . . . . 0.0 108.27 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -1.983 0 O-C-N 124.487 1.117 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 N-CA-C 110.977 -0.849 . . . . 0.0 110.977 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.417 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 10.7 t -80.17 -37.38 33.46 Favored 'General case' 0 C--N 1.324 -0.514 0 N-CA-C 108.317 -0.994 . . . . 0.0 108.317 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 17.2 t -70.31 -5.85 30.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 108.294 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.2 t -79.6 -38.44 33.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.054 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -82.8 145.69 50.87 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.91 -25.6 11.91 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.437 1.756 . . . . 0.0 111.01 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 30.4 ttp180 -74.74 -0.92 19.75 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.514 1.134 . . . . 0.0 110.323 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.417 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 8.3 t -129.13 -44.8 1.27 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 108.24 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.48 -23.96 42.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -49.7 -29.42 7.46 Favored 'General case' 0 C--N 1.326 -0.45 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 39.5 mmt180 -133.13 46.44 2.6 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 110.27 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.2 t -62.75 146.14 53.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 108.372 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.289 -2.062 0 O-C-N 124.523 1.14 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.049 0 N-CA-C 110.979 -0.849 . . . . 0.0 110.979 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.425 ' C ' ' H ' ' A' ' 4' ' ' SER . 12.4 t -80.27 -36.77 34.06 Favored 'General case' 0 C--N 1.324 -0.523 0 N-CA-C 108.278 -1.008 . . . . 0.0 108.278 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.0 t -72.4 -2.06 17.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 108.243 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.425 ' H ' ' C ' ' A' ' 2' ' ' CYS . 6.9 t -79.35 -36.22 39.75 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.494 1.121 . . . . 0.0 110.022 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -88.87 146.31 36.51 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.338 179.936 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -23.86 13.35 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.48 1.779 . . . . 0.0 110.987 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 22.3 ttm180 -72.41 -12.62 61.19 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.528 1.143 . . . . 0.0 110.282 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 5.0 t -117.48 -42.04 2.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 108.315 179.954 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.98 -23.23 31.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -49.6 -28.7 6.04 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 107.955 -1.128 . . . . 0.0 107.955 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 26.6 ttm180 -134.22 47.09 2.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.586 1.179 . . . . 0.0 110.284 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 14.1 t -63.05 145.95 54.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.441 1.088 . . . . 0.0 108.333 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -2.017 0 O-C-N 124.465 1.103 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.034 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.421 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 8.9 t -80.41 -37.74 31.54 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.278 -1.008 . . . . 0.0 108.278 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.9 t -71.47 -5.84 36.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.565 1.165 . . . . 0.0 108.332 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 6.7 t -79.57 -36.59 37.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 109.965 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 60.1 m-20 -85.72 145.2 41.08 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.292 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.91 -25.09 12.4 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.508 1.794 . . . . 0.0 110.991 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 3.5 ttp180 -72.32 -9.79 58.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.43 1.081 . . . . 0.0 110.303 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.421 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.2 t -120.31 -44.77 2.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.553 1.158 . . . . 0.0 108.265 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.71 -20.21 20.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.258 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 54.0 t-105 -49.6 -26.98 4.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 108.01 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 12.3 ptp180 -139.23 46.78 1.92 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 110.37 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 14.1 t -59.85 145.32 46.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.163 . . . . 0.0 108.3 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -1.994 0 O-C-N 124.419 1.074 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.012 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.428 ' C ' ' H ' ' A' ' 4' ' ' SER . 11.3 t -80.27 -36.84 33.93 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.313 -0.995 . . . . 0.0 108.313 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.6 t -72.78 -1.62 17.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.431 1.082 . . . . 0.0 108.285 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.428 ' H ' ' C ' ' A' ' 2' ' ' CYS . 3.4 p -79.52 -35.85 39.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.125 . . . . 0.0 110.047 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -89.37 145.91 34.93 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -21.68 15.53 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.479 1.778 . . . . 0.0 110.995 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 48.4 ttp85 -73.67 -15.4 61.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 110.296 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.3 t -115.5 -41.13 3.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 108.333 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -59.63 -20.92 59.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 109.275 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 47.7 t-105 -49.7 -27.8 5.23 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.509 1.131 . . . . 0.0 107.95 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 89.7 mtm180 -135.36 46.51 2.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.278 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 10.3 t -63.2 146.62 52.98 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 108.261 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.289 -2.035 0 O-C-N 124.533 1.146 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.982 0 N-CA-C 110.971 -0.852 . . . . 0.0 110.971 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.423 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 9.1 t -80.26 -37.38 33.01 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.251 -1.018 . . . . 0.0 108.251 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.3 t -71.51 -5.22 31.49 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.555 1.16 . . . . 0.0 108.274 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.3 t -79.51 -36.77 38.03 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.48 1.113 . . . . 0.0 110.04 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -86.01 145.46 40.91 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.365 179.886 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -25.32 11.96 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.512 1.796 . . . . 0.0 110.99 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 6.7 tpp85 -71.92 -10.03 59.19 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.45 1.094 . . . . 0.0 110.318 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.423 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.5 t -119.74 -44.73 2.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.1 . . . . 0.0 108.258 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.2 -20.34 17.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.105 . . . . 0.0 109.295 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -49.56 -27.21 4.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 0.0 108.002 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 29.7 ptt180 -138.83 47.2 1.94 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.159 . . . . 0.0 110.284 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 15.1 t -60.65 145.5 48.9 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.493 1.121 . . . . 0.0 108.312 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -2.018 0 O-C-N 124.451 1.094 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 N-CA-C 111.011 -0.835 . . . . 0.0 111.011 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.438 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 10.1 t -80.42 -37.74 31.51 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.331 -0.988 . . . . 0.0 108.331 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.5 t -71.0 -6.04 35.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 108.278 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.2 t -79.48 -37.34 37.07 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 110.026 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 19.1 m-20 -84.33 145.52 45.66 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.258 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -25.66 11.61 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.566 1.824 . . . . 0.0 111.002 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 34.4 ttp180 -72.25 -9.17 58.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.438 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.8 t -120.31 -45.2 2.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 108.297 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.88 -20.71 16.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 59.7 t-105 -49.67 -28.39 5.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 107.996 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 61.0 ttt180 -133.84 53.98 1.98 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 110.325 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 10.3 t -114.28 109.83 18.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 108.312 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -1.997 0 O-C-N 124.517 1.136 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.943 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.45 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 11.3 t -80.31 -37.64 32.26 Favored 'General case' 0 C--N 1.326 -0.445 0 N-CA-C 108.273 -1.01 . . . . 0.0 108.273 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.3 t -71.15 -6.05 36.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 108.317 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.2 t -79.36 -36.35 39.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.973 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 17.3 m-20 -85.65 146.06 43.16 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 109.239 -179.934 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.96 -26.68 10.76 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.467 1.772 . . . . 0.0 111.046 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 38.8 ttp85 -72.25 -5.16 33.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.582 1.176 . . . . 0.0 110.292 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.45 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 7.2 t -124.43 -44.85 1.97 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.45 1.093 . . . . 0.0 108.311 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -54.05 -23.52 13.95 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 109.33 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -49.53 -30.96 9.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 108.032 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 11.9 mmm180 -126.29 51.79 1.77 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 110.267 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 28.2 t -119.18 117.51 28.85 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.438 1.087 . . . . 0.0 108.248 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -2.005 0 O-C-N 124.504 1.127 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.004 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 5.7 t -80.38 -37.74 31.69 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 108.285 -1.006 . . . . 0.0 108.285 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 17.2 t -71.01 -5.9 34.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 108.297 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.0 t -79.68 -37.39 35.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.127 . . . . 0.0 109.962 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 16.5 m-20 -86.33 145.14 39.38 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 109.264 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.1 -25.98 11.2 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.607 1.846 . . . . 0.0 110.991 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 21.2 ttm180 -70.5 -10.03 58.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 110.289 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 8.4 t -120.81 -45.57 2.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 0.0 108.349 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.403 ' HA ' ' CB ' ' A' ' 12' ' ' CYS . . . -54.9 -19.31 6.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.369 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 65.0 t-105 -49.74 -32.07 12.83 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.478 1.111 . . . . 0.0 108.015 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 29.9 ttm180 -98.13 -28.96 13.5 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.515 1.134 . . . . 0.0 110.293 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.403 ' CB ' ' HA ' ' A' ' 9' ' ' ALA . 19.9 t -58.87 145.01 42.64 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.482 1.114 . . . . 0.0 108.302 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -1.998 0 O-C-N 124.456 1.097 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.028 0 N-CA-C 110.964 -0.854 . . . . 0.0 110.964 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.459 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 15.6 t -80.21 -37.27 33.48 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.276 -1.009 . . . . 0.0 108.276 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.5 t -70.91 -5.2 28.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 108.347 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.57 ' HG ' ' N ' ' A' ' 5' ' ' ASP . 4.2 p -79.31 -37.64 37.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 0.0 110.033 179.93 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.57 ' N ' ' HG ' ' A' ' 4' ' ' SER . 3.3 m-20 -83.76 146.47 49.57 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.361 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -26.64 10.75 Favored 'Trans proline' 0 C--N 1.358 1.066 0 O-C-N 124.505 1.792 . . . . 0.0 111.055 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 40.5 ttm-85 -72.02 -7.91 51.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.304 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.459 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 7.2 t -121.34 -44.71 2.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 108.318 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.79 -20.73 16.08 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 109.294 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 3.1 p-90 -49.46 -28.13 4.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.562 1.164 . . . . 0.0 108.017 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 14.2 mmt180 -99.99 -44.02 6.17 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.51 1.131 . . . . 0.0 110.355 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 4.8 t -75.52 82.6 2.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.574 1.171 . . . . 0.0 108.3 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -2.018 0 O-C-N 124.509 1.131 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.994 0 N-CA-C 111.02 -0.832 . . . . 0.0 111.02 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.447 ' C ' ' H ' ' A' ' 4' ' ' SER . 19.7 t -80.25 -36.6 34.39 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.3 t -71.89 -1.22 13.53 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.563 1.164 . . . . 0.0 108.301 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.447 ' H ' ' C ' ' A' ' 2' ' ' CYS . 5.0 p -79.35 -37.54 37.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.963 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -86.0 146.59 43.44 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.237 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -22.41 14.78 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.513 1.796 . . . . 0.0 111.015 179.909 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 35.6 ttp180 -74.38 -14.55 60.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.421 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 5.2 t -115.08 -41.14 3.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.444 1.09 . . . . 0.0 108.273 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -58.06 -23.96 56.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 -179.925 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 47.2 t-105 -49.84 -27.54 5.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 107.995 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 37.3 mmt180 -98.31 -52.29 3.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 110.272 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -57.78 131.83 51.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 108.322 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -1.982 0 O-C-N 124.485 1.116 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.937 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.46 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 17.3 t -80.36 -37.97 31.35 Favored 'General case' 0 C--N 1.326 -0.423 0 N-CA-C 108.334 -0.987 . . . . 0.0 108.334 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.0 t -70.74 -5.24 28.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.419 1.074 . . . . 0.0 108.35 179.946 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 7.6 t -79.46 -37.94 35.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 110.002 -179.941 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -83.19 146.46 51.33 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 17.9 Cg_endo -75.12 -25.8 11.35 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.492 1.785 . . . . 0.0 110.984 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 33.4 ttp180 -72.06 -10.32 59.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.313 179.95 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.46 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.1 t -119.17 -44.42 2.59 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.519 1.137 . . . . 0.0 108.298 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.8 -21.05 17.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.12 . . . . 0.0 109.271 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 57.4 t-105 -49.47 -29.35 6.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 108.04 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 44.4 mmt-85 -99.03 -43.39 6.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.351 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 5.2 t -76.24 82.5 3.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 108.333 179.951 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.291 -1.955 0 O-C-N 124.457 1.098 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.461 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 17.4 t -80.35 -37.52 32.3 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 108.299 -1.001 . . . . 0.0 108.299 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.7 t -70.75 -4.9 26.2 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.566 1.166 . . . . 0.0 108.247 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.8 p -79.48 -37.98 35.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.029 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -83.01 146.53 52.04 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.258 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -26.05 11.32 Favored 'Trans proline' 0 C--N 1.361 1.229 0 O-C-N 124.473 1.775 . . . . 0.0 111.015 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 21.5 ttm180 -72.32 -9.82 58.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.54 1.15 . . . . 0.0 110.307 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.461 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.8 t -119.48 -44.34 2.56 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.124 . . . . 0.0 108.279 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.42 -21.94 18.05 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 65.4 t-105 -49.4 -30.54 8.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.146 . . . . 0.0 107.979 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 18.9 tpt180 -96.88 -44.07 7.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.325 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 4.3 t -75.29 82.73 2.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 108.312 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.291 -1.968 0 O-C-N 124.5 1.125 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 N-CA-C 110.949 -0.86 . . . . 0.0 110.949 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.441 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 26.6 t -80.17 -37.7 32.83 Favored 'General case' 0 C--N 1.324 -0.52 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.8 t -70.53 -4.84 24.95 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 108.278 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.407 ' H ' ' C ' ' A' ' 2' ' ' CYS . 6.5 t -79.28 -38.66 34.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.545 1.153 . . . . 0.0 109.941 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -81.92 147.01 57.07 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.309 -179.951 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 -26.52 11.04 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.472 1.775 . . . . 0.0 111.054 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 33.2 ttp180 -72.02 -9.24 58.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 110.341 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.441 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.3 t -121.32 -43.67 2.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 108.339 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.419 ' C ' ' N ' ' A' ' 11' ' ' ARG . . . -55.89 -21.36 19.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.269 -179.94 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 67.8 t-105 -49.13 -25.28 2.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 108.01 179.944 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.419 ' N ' ' C ' ' A' ' 9' ' ' ALA . 19.3 mmm180 -123.43 -54.76 1.77 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.408 1.068 . . . . 0.0 110.291 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 8.1 t 61.0 157.34 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.566 1.166 . . . . 0.0 108.302 179.954 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.291 -1.969 0 O-C-N 124.521 1.138 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.97 0 N-CA-C 111.036 -0.826 . . . . 0.0 111.036 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.418 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 24.2 t -80.15 -37.01 34.33 Favored 'General case' 0 C--N 1.324 -0.52 0 N-CA-C 108.33 -0.989 . . . . 0.0 108.33 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.4 t -71.16 -4.21 24.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 108.339 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.412 ' H ' ' C ' ' A' ' 2' ' ' CYS . 4.3 p -79.17 -37.68 37.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 110.018 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -84.18 147.3 50.25 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.08 -26.67 10.57 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.528 1.804 . . . . 0.0 110.96 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 21.4 ttm180 -71.61 -8.29 53.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.145 . . . . 0.0 110.256 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.418 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.1 t -122.85 -42.89 2.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 108.297 179.941 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.421 ' C ' ' N ' ' A' ' 11' ' ' ARG . . . -56.22 -20.72 19.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.291 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 4.0 p-90 -49.04 -25.54 2.09 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 107.974 -179.93 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.421 ' N ' ' C ' ' A' ' 9' ' ' ALA . 77.3 ttt180 -123.78 -52.36 1.79 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.255 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 8.4 t 61.25 156.57 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.551 1.157 . . . . 0.0 108.306 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.291 -1.976 0 O-C-N 124.437 1.086 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 2' ' ' CYS . . . . . 0.426 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 11.5 t . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 108.329 -0.989 . . . . 0.0 108.329 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.4 t -71.53 -5.45 33.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.573 1.17 . . . . 0.0 108.291 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.1 t -79.38 -36.14 39.69 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 110.017 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -86.27 146.03 41.53 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -26.53 10.98 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.474 1.776 . . . . 0.0 111.019 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 20.6 ttm180 -71.97 -6.56 42.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 110.305 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.426 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.8 t -122.96 -44.54 2.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 108.306 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -54.34 -22.99 13.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 1.7 m0 -49.57 -30.25 8.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 108.023 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 98.7 mtt180 -127.62 52.33 1.85 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 110.286 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 23.5 t . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 108.347 179.957 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 11.8 t . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 108.323 -0.991 . . . . 0.0 108.323 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.0 t -72.57 -2.01 18.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 108.24 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 5.0 p -79.48 -36.35 38.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.994 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -88.4 146.18 37.18 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -22.86 14.35 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.474 1.776 . . . . 0.0 111.034 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 7.3 tpp85 -72.96 -14.33 61.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 110.247 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.9 t -116.08 -41.76 3.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 0.0 108.347 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -57.91 -21.73 45.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 57.8 t-105 -49.79 -28.63 6.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 108.01 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 56.3 ttt-85 -129.08 50.52 2.13 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 15.7 t . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 108.281 -179.987 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 2' ' ' CYS . . . . . 0.428 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 10.7 t . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 108.316 -0.994 . . . . 0.0 108.316 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.6 t -71.1 -5.36 30.96 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.502 1.127 . . . . 0.0 108.307 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 4.4 p -79.58 -37.25 36.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.494 1.121 . . . . 0.0 110.045 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 62.4 m-20 -84.11 145.28 45.8 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -24.66 12.64 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.496 1.787 . . . . 0.0 111.008 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 13.2 tpp180 -73.36 -10.76 60.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.302 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.428 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.8 t -118.15 -44.68 2.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 108.353 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.1 -22.42 27.98 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.477 1.111 . . . . 0.0 109.284 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 52.5 t-105 -49.9 -26.47 4.13 Favored 'General case' 0 C--N 1.326 -0.427 0 N-CA-C 108.055 -1.091 . . . . 0.0 108.055 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 21.8 ptt-85 -133.5 51.04 2.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 110.267 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.0 t . . . . . 0 C--N 1.323 -0.572 0 O-C-N 124.461 1.1 . . . . 0.0 108.322 179.967 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 12.0 t . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 108.236 -1.024 . . . . 0.0 108.236 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.9 t -72.34 -1.36 15.15 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.514 1.134 . . . . 0.0 108.352 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.3 p -79.45 -36.67 38.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.926 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -88.47 145.97 36.62 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.549 1.156 . . . . 0.0 109.248 -179.941 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 -21.53 15.62 Favored 'Trans proline' 0 C--N 1.362 1.249 0 O-C-N 124.501 1.79 . . . . 0.0 110.969 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 40.2 ttm-85 -73.96 -15.62 61.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 110.296 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.6 t -114.93 -41.15 3.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.565 1.166 . . . . 0.0 108.285 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -59.5 -21.69 60.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.306 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 44.4 t90 -49.71 -27.0 4.25 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.527 1.142 . . . . 0.0 108.046 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.2 ptm180 -135.74 45.21 2.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.241 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 10.6 t . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 108.309 -179.996 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 2' ' ' CYS . . . . . 0.434 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 13.3 t . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 108.336 -0.987 . . . . 0.0 108.336 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.9 t -70.96 -4.42 24.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.544 1.152 . . . . 0.0 108.293 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 4.2 p -79.38 -33.36 42.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 110.058 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -88.87 146.16 36.22 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.326 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -25.96 11.45 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.508 1.793 . . . . 0.0 111.013 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 11.4 tpp180 -73.25 -7.81 53.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.133 . . . . 0.0 110.375 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.434 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 7.6 t -120.49 -43.39 2.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.552 1.157 . . . . 0.0 108.275 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.02 -25.05 27.58 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -49.77 -28.5 6.32 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.518 1.136 . . . . 0.0 107.978 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 21.5 ptt-85 -129.18 50.11 2.18 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 1.13 . . . . 0.0 110.313 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.5 t . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 108.321 179.957 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 2' ' ' CYS . . . . . 0.408 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 9.6 t . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.3 t -71.58 -5.06 30.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 108.322 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 6.7 t -79.47 -36.49 38.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.573 1.171 . . . . 0.0 109.96 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -86.27 145.6 40.57 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.87 -25.41 12.16 Favored 'Trans proline' 0 C--N 1.359 1.102 0 O-C-N 124.555 1.819 . . . . 0.0 111.048 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 21.7 ttm180 -72.54 -9.01 58.04 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.44 1.088 . . . . 0.0 110.324 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.408 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.7 t -120.53 -44.26 2.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 0.0 108.352 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.69 -20.67 22.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 1.9 p-90 -49.65 -27.56 4.81 Favored 'General case' 0 C--N 1.324 -0.515 0 N-CA-C 107.904 -1.147 . . . . 0.0 107.904 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 28.9 mmt180 -137.84 48.32 2.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.287 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 13.5 t . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.443 1.089 . . . . 0.0 108.27 -179.971 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 10.7 t . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 108.317 -0.994 . . . . 0.0 108.317 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 17.2 t -70.31 -5.85 30.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 108.294 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.2 t -79.6 -38.44 33.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.054 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -82.8 145.69 50.87 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.91 -25.6 11.91 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.437 1.756 . . . . 0.0 111.01 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 30.4 ttp180 -74.74 -0.92 19.75 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.514 1.134 . . . . 0.0 110.323 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 8.3 t -129.13 -44.8 1.27 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 108.24 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.48 -23.96 42.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -49.7 -29.42 7.46 Favored 'General case' 0 C--N 1.326 -0.45 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 39.5 mmt180 -133.13 46.44 2.6 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 110.27 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.2 t . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 108.372 179.982 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 12.4 t . . . . . 0 N--CA 1.454 -0.242 0 N-CA-C 108.278 -1.008 . . . . 0.0 108.278 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.0 t -72.4 -2.06 17.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 108.243 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 6.9 t -79.35 -36.22 39.75 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.494 1.121 . . . . 0.0 110.022 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -88.87 146.31 36.51 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.338 179.936 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -23.86 13.35 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.48 1.779 . . . . 0.0 110.987 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 22.3 ttm180 -72.41 -12.62 61.19 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.528 1.143 . . . . 0.0 110.282 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 5.0 t -117.48 -42.04 2.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 108.315 179.954 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.98 -23.23 31.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -49.6 -28.7 6.04 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 107.955 -1.128 . . . . 0.0 107.955 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 26.6 ttm180 -134.22 47.09 2.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.586 1.179 . . . . 0.0 110.284 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 14.1 t . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.441 1.088 . . . . 0.0 108.333 -179.999 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 2' ' ' CYS . . . . . 0.4 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 8.9 t . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 108.278 -1.008 . . . . 0.0 108.278 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.9 t -71.47 -5.84 36.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.565 1.165 . . . . 0.0 108.332 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 6.7 t -79.57 -36.59 37.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 109.965 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 60.1 m-20 -85.72 145.2 41.08 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.292 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.91 -25.09 12.4 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.508 1.794 . . . . 0.0 110.991 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 3.5 ttp180 -72.32 -9.79 58.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.43 1.081 . . . . 0.0 110.303 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.4 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.2 t -120.31 -44.77 2.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.553 1.158 . . . . 0.0 108.265 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.71 -20.21 20.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.258 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 54.0 t-105 -49.6 -26.98 4.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 108.01 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 12.3 ptp180 -139.23 46.78 1.92 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 110.37 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 14.1 t . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.163 . . . . 0.0 108.3 -179.965 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 11.3 t . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 108.313 -0.995 . . . . 0.0 108.313 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.6 t -72.78 -1.62 17.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.431 1.082 . . . . 0.0 108.285 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.4 p -79.52 -35.85 39.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.125 . . . . 0.0 110.047 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -89.37 145.91 34.93 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -21.68 15.53 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.479 1.778 . . . . 0.0 110.995 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 48.4 ttp85 -73.67 -15.4 61.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 110.296 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.3 t -115.5 -41.13 3.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 108.333 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -59.63 -20.92 59.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 109.275 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 47.7 t-105 -49.7 -27.8 5.23 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.509 1.131 . . . . 0.0 107.95 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 89.7 mtm180 -135.36 46.51 2.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.278 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 10.3 t . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 108.261 -179.971 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 2' ' ' CYS . . . . . 0.401 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 9.1 t . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 108.251 -1.018 . . . . 0.0 108.251 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.3 t -71.51 -5.22 31.49 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.555 1.16 . . . . 0.0 108.274 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.3 t -79.51 -36.77 38.03 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.48 1.113 . . . . 0.0 110.04 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -86.01 145.46 40.91 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.365 179.886 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -25.32 11.96 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.512 1.796 . . . . 0.0 110.99 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 6.7 tpp85 -71.92 -10.03 59.19 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.45 1.094 . . . . 0.0 110.318 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.401 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.5 t -119.74 -44.73 2.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.1 . . . . 0.0 108.258 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.2 -20.34 17.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.105 . . . . 0.0 109.295 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -49.56 -27.21 4.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 0.0 108.002 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 29.7 ptt180 -138.83 47.2 1.94 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.159 . . . . 0.0 110.284 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 15.1 t . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.493 1.121 . . . . 0.0 108.312 -179.962 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 2' ' ' CYS . . . . . 0.417 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 10.1 t . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 108.331 -0.988 . . . . 0.0 108.331 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.5 t -71.0 -6.04 35.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 108.278 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.2 t -79.48 -37.34 37.07 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 110.026 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 19.1 m-20 -84.33 145.52 45.66 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.258 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -25.66 11.61 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.566 1.824 . . . . 0.0 111.002 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 34.4 ttp180 -72.25 -9.17 58.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.417 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.8 t -120.31 -45.2 2.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 108.297 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.88 -20.71 16.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 59.7 t-105 -49.67 -28.39 5.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 107.996 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 61.0 ttt180 -133.84 53.98 1.98 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 110.325 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 10.3 t . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 108.312 179.942 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 2' ' ' CYS . . . . . 0.429 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 11.3 t . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.273 -1.01 . . . . 0.0 108.273 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.3 t -71.15 -6.05 36.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 108.317 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.2 t -79.36 -36.35 39.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.973 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 17.3 m-20 -85.65 146.06 43.16 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 109.239 -179.934 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.96 -26.68 10.76 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.467 1.772 . . . . 0.0 111.046 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 38.8 ttp85 -72.25 -5.16 33.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.582 1.176 . . . . 0.0 110.292 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.429 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 7.2 t -124.43 -44.85 1.97 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.45 1.093 . . . . 0.0 108.311 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -54.05 -23.52 13.95 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 109.33 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -49.53 -30.96 9.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 108.032 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 11.9 mmm180 -126.29 51.79 1.77 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 110.267 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 28.2 t . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.438 1.087 . . . . 0.0 108.248 -179.986 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 5.7 t . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 108.285 -1.006 . . . . 0.0 108.285 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 17.2 t -71.01 -5.9 34.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 108.297 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.0 t -79.68 -37.39 35.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.127 . . . . 0.0 109.962 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 16.5 m-20 -86.33 145.14 39.38 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 109.264 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.1 -25.98 11.2 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.607 1.846 . . . . 0.0 110.991 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 21.2 ttm180 -70.5 -10.03 58.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 110.289 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 8.4 t -120.81 -45.57 2.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 0.0 108.349 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.421 ' HA ' ' CB ' ' A' ' 12' ' ' CYS . . . -54.9 -19.31 6.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.369 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 65.0 t-105 -49.74 -32.07 12.83 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.478 1.111 . . . . 0.0 108.015 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 29.9 ttm180 -98.13 -28.96 13.5 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.515 1.134 . . . . 0.0 110.293 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.421 ' CB ' ' HA ' ' A' ' 9' ' ' ALA . 19.9 t . . . . . 0 C--N 1.326 -0.432 0 O-C-N 124.482 1.114 . . . . 0.0 108.302 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 2' ' ' CYS . . . . . 0.439 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 15.6 t . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 108.276 -1.009 . . . . 0.0 108.276 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.5 t -70.91 -5.2 28.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 108.347 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 4.2 p -79.31 -37.64 37.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 0.0 110.033 179.93 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -83.76 146.47 49.57 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.361 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -26.64 10.75 Favored 'Trans proline' 0 C--N 1.358 1.066 0 O-C-N 124.505 1.792 . . . . 0.0 111.055 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 40.5 ttm-85 -72.02 -7.91 51.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.304 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.439 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 7.2 t -121.34 -44.71 2.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 108.318 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.79 -20.73 16.08 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 109.294 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 3.1 p-90 -49.46 -28.13 4.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.562 1.164 . . . . 0.0 108.017 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 14.2 mmt180 -99.99 -44.02 6.17 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.51 1.131 . . . . 0.0 110.355 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 4.8 t . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.574 1.171 . . . . 0.0 108.3 179.99 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 19.7 t . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.3 t -71.89 -1.22 13.53 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.563 1.164 . . . . 0.0 108.301 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 5.0 p -79.35 -37.54 37.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.963 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -86.0 146.59 43.44 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.237 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -22.41 14.78 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.513 1.796 . . . . 0.0 111.015 179.909 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 35.6 ttp180 -74.38 -14.55 60.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 5.2 t -115.08 -41.14 3.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.444 1.09 . . . . 0.0 108.273 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -58.06 -23.96 56.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 -179.925 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 47.2 t-105 -49.84 -27.54 5.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 107.995 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 37.3 mmt180 -98.31 -52.29 3.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 110.272 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 108.322 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 2' ' ' CYS . . . . . 0.439 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 17.3 t . . . . . 0 N--CA 1.452 -0.37 0 N-CA-C 108.334 -0.987 . . . . 0.0 108.334 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.0 t -70.74 -5.24 28.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.419 1.074 . . . . 0.0 108.35 179.946 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 7.6 t -79.46 -37.94 35.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 110.002 -179.941 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -83.19 146.46 51.33 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 17.9 Cg_endo -75.12 -25.8 11.35 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.492 1.785 . . . . 0.0 110.984 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 33.4 ttp180 -72.06 -10.32 59.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.313 179.95 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.439 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.1 t -119.17 -44.42 2.59 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.519 1.137 . . . . 0.0 108.298 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.8 -21.05 17.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.12 . . . . 0.0 109.271 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 57.4 t-105 -49.47 -29.35 6.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 108.04 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 44.4 mmt-85 -99.03 -43.39 6.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.351 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 5.2 t . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 108.333 179.951 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 2' ' ' CYS . . . . . 0.439 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 17.4 t . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 108.299 -1.001 . . . . 0.0 108.299 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.7 t -70.75 -4.9 26.2 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.566 1.166 . . . . 0.0 108.247 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.8 p -79.48 -37.98 35.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.029 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -83.01 146.53 52.04 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.258 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -26.05 11.32 Favored 'Trans proline' 0 C--N 1.361 1.229 0 O-C-N 124.473 1.775 . . . . 0.0 111.015 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 21.5 ttm180 -72.32 -9.82 58.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.54 1.15 . . . . 0.0 110.307 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.439 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.8 t -119.48 -44.34 2.56 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.124 . . . . 0.0 108.279 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.42 -21.94 18.05 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 65.4 t-105 -49.4 -30.54 8.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.146 . . . . 0.0 107.979 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 18.9 tpt180 -96.88 -44.07 7.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.325 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 4.3 t . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 108.312 179.987 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 2' ' ' CYS . . . . . 0.42 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 26.6 t . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.8 t -70.53 -4.84 24.95 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 108.278 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 6.5 t -79.28 -38.66 34.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.545 1.153 . . . . 0.0 109.941 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -81.92 147.01 57.07 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.309 -179.951 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 -26.52 11.04 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.472 1.775 . . . . 0.0 111.054 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 33.2 ttp180 -72.02 -9.24 58.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 110.341 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.42 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.3 t -121.32 -43.67 2.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 108.339 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.419 ' C ' ' N ' ' A' ' 11' ' ' ARG . . . -55.89 -21.36 19.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.269 -179.94 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 67.8 t-105 -49.13 -25.28 2.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 108.01 179.944 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.419 ' N ' ' C ' ' A' ' 9' ' ' ALA . 19.3 mmm180 -123.43 -54.76 1.77 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.408 1.068 . . . . 0.0 110.291 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 8.1 t . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.566 1.166 . . . . 0.0 108.302 179.954 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 24.2 t . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 108.33 -0.989 . . . . 0.0 108.33 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.4 t -71.16 -4.21 24.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 108.339 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 4.3 p -79.17 -37.68 37.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 110.018 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -84.18 147.3 50.25 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.08 -26.67 10.57 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.528 1.804 . . . . 0.0 110.96 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 21.4 ttm180 -71.61 -8.29 53.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.145 . . . . 0.0 110.256 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 6.1 t -122.85 -42.89 2.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 108.297 179.941 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.421 ' C ' ' N ' ' A' ' 11' ' ' ARG . . . -56.22 -20.72 19.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.291 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 4.0 p-90 -49.04 -25.54 2.09 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 107.974 -179.93 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.421 ' N ' ' C ' ' A' ' 9' ' ' ALA . 77.3 ttt180 -123.78 -52.36 1.79 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.255 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 8.4 t . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.551 1.157 . . . . 0.0 108.306 -179.947 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.014 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.426 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 11.5 t -80.31 -37.37 32.77 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.329 -0.989 . . . . 0.0 108.329 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.4 t -71.53 -5.45 33.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.573 1.17 . . . . 0.0 108.291 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.1 t -79.38 -36.14 39.69 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 110.017 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -86.27 146.03 41.53 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -26.53 10.98 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.474 1.776 . . . . 0.0 111.019 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 20.6 ttm180 -71.97 -6.56 42.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 110.305 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.426 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.8 t -122.96 -44.54 2.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 108.306 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -54.34 -22.99 13.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 1.7 m0 -49.57 -30.25 8.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 108.023 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 98.7 mtt180 -127.62 52.33 1.85 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 110.286 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 23.5 t -118.96 129.86 55.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 108.347 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.289 -2.026 0 O-C-N 124.532 1.145 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 11.8 t -80.37 -36.82 33.43 Favored 'General case' 0 C--N 1.324 -0.519 0 N-CA-C 108.323 -0.991 . . . . 0.0 108.323 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.0 t -72.57 -2.01 18.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 108.24 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 5.0 p -79.48 -36.35 38.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.994 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -88.4 146.18 37.18 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -22.86 14.35 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.474 1.776 . . . . 0.0 111.034 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 7.3 tpp85 -72.96 -14.33 61.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 110.247 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.9 t -116.08 -41.76 3.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 0.0 108.347 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -57.91 -21.73 45.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 57.8 t-105 -49.79 -28.63 6.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 108.01 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 56.3 ttt-85 -129.08 50.52 2.13 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 15.7 t -116.99 59.86 0.75 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 108.281 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -1.984 0 O-C-N 124.461 1.1 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.94 0 N-CA-C 111.032 -0.827 . . . . 0.0 111.032 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.428 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 10.7 t -80.32 -37.54 32.38 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 108.316 -0.994 . . . . 0.0 108.316 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.6 t -71.1 -5.36 30.96 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.502 1.127 . . . . 0.0 108.307 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 4.4 p -79.58 -37.25 36.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.494 1.121 . . . . 0.0 110.045 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 62.4 m-20 -84.11 145.28 45.8 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -24.66 12.64 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.496 1.787 . . . . 0.0 111.008 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 13.2 tpp180 -73.36 -10.76 60.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.302 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.428 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.8 t -118.15 -44.68 2.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 108.353 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.1 -22.42 27.98 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.477 1.111 . . . . 0.0 109.284 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 52.5 t-105 -49.9 -26.47 4.13 Favored 'General case' 0 C--N 1.326 -0.427 0 N-CA-C 108.055 -1.091 . . . . 0.0 108.055 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 21.8 ptt-85 -133.5 51.04 2.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 110.267 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.0 t -113.73 120.04 39.44 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.461 1.1 . . . . 0.0 108.322 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.291 -1.964 0 O-C-N 124.423 1.077 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.974 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 12.0 t -80.25 -36.67 34.3 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.236 -1.024 . . . . 0.0 108.236 -179.941 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.9 t -72.34 -1.36 15.15 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.514 1.134 . . . . 0.0 108.352 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.3 p -79.45 -36.67 38.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.926 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -88.47 145.97 36.62 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.549 1.156 . . . . 0.0 109.248 -179.941 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 -21.53 15.62 Favored 'Trans proline' 0 C--N 1.362 1.249 0 O-C-N 124.501 1.79 . . . . 0.0 110.969 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 40.2 ttm-85 -73.96 -15.62 61.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 110.296 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.6 t -114.93 -41.15 3.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.565 1.166 . . . . 0.0 108.285 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -59.5 -21.69 60.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.306 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 44.4 t90 -49.71 -27.0 4.25 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.527 1.142 . . . . 0.0 108.046 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.2 ptm180 -135.74 45.21 2.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.241 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 10.6 t -61.73 146.19 50.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 108.309 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.289 -2.024 0 O-C-N 124.458 1.099 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.434 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 13.3 t -80.16 -37.12 34.07 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.336 -0.987 . . . . 0.0 108.336 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.9 t -70.96 -4.42 24.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.544 1.152 . . . . 0.0 108.293 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 4.2 p -79.38 -33.36 42.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 110.058 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -88.87 146.16 36.22 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.326 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -25.96 11.45 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.508 1.793 . . . . 0.0 111.013 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 11.4 tpp180 -73.25 -7.81 53.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.133 . . . . 0.0 110.375 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.434 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 7.6 t -120.49 -43.39 2.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.552 1.157 . . . . 0.0 108.275 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.02 -25.05 27.58 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -49.77 -28.5 6.32 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.518 1.136 . . . . 0.0 107.978 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 21.5 ptt-85 -129.18 50.11 2.18 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 1.13 . . . . 0.0 110.313 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.5 t -114.61 103.22 10.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 108.321 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -1.999 0 O-C-N 124.559 1.162 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.004 0 N-CA-C 110.955 -0.858 . . . . 0.0 110.955 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.408 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 9.6 t -80.31 -37.32 32.9 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.3 t -71.58 -5.06 30.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 108.322 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 6.7 t -79.47 -36.49 38.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.573 1.171 . . . . 0.0 109.96 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -86.27 145.6 40.57 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.87 -25.41 12.16 Favored 'Trans proline' 0 C--N 1.359 1.102 0 O-C-N 124.555 1.819 . . . . 0.0 111.048 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 21.7 ttm180 -72.54 -9.01 58.04 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.44 1.088 . . . . 0.0 110.324 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.408 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.7 t -120.53 -44.26 2.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 0.0 108.352 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.69 -20.67 22.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 1.9 p-90 -49.65 -27.56 4.81 Favored 'General case' 0 C--N 1.324 -0.515 0 N-CA-C 107.904 -1.147 . . . . 0.0 107.904 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 28.9 mmt180 -137.84 48.32 2.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.287 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 13.5 t -63.19 146.15 53.97 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.443 1.089 . . . . 0.0 108.27 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -1.983 0 O-C-N 124.487 1.117 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 N-CA-C 110.977 -0.849 . . . . 0.0 110.977 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 10.7 t -80.17 -37.38 33.46 Favored 'General case' 0 C--N 1.324 -0.514 0 N-CA-C 108.317 -0.994 . . . . 0.0 108.317 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 17.2 t -70.31 -5.85 30.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 108.294 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.2 t -79.6 -38.44 33.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.054 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -82.8 145.69 50.87 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.91 -25.6 11.91 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.437 1.756 . . . . 0.0 111.01 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 30.4 ttp180 -74.74 -0.92 19.75 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.514 1.134 . . . . 0.0 110.323 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 8.3 t -129.13 -44.8 1.27 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 108.24 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.48 -23.96 42.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -49.7 -29.42 7.46 Favored 'General case' 0 C--N 1.326 -0.45 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 39.5 mmt180 -133.13 46.44 2.6 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 110.27 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.2 t -62.75 146.14 53.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 108.372 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.289 -2.062 0 O-C-N 124.523 1.14 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.049 0 N-CA-C 110.979 -0.849 . . . . 0.0 110.979 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 12.4 t -80.27 -36.77 34.06 Favored 'General case' 0 C--N 1.324 -0.523 0 N-CA-C 108.278 -1.008 . . . . 0.0 108.278 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.0 t -72.4 -2.06 17.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 108.243 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 6.9 t -79.35 -36.22 39.75 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.494 1.121 . . . . 0.0 110.022 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -88.87 146.31 36.51 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.338 179.936 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -23.86 13.35 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.48 1.779 . . . . 0.0 110.987 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 22.3 ttm180 -72.41 -12.62 61.19 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.528 1.143 . . . . 0.0 110.282 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 5.0 t -117.48 -42.04 2.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 108.315 179.954 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.98 -23.23 31.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -49.6 -28.7 6.04 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 107.955 -1.128 . . . . 0.0 107.955 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 26.6 ttm180 -134.22 47.09 2.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.586 1.179 . . . . 0.0 110.284 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 14.1 t -63.05 145.95 54.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.441 1.088 . . . . 0.0 108.333 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -2.017 0 O-C-N 124.465 1.103 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.034 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.4 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 8.9 t -80.41 -37.74 31.54 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.278 -1.008 . . . . 0.0 108.278 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.9 t -71.47 -5.84 36.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.565 1.165 . . . . 0.0 108.332 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 6.7 t -79.57 -36.59 37.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 109.965 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 60.1 m-20 -85.72 145.2 41.08 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.292 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.91 -25.09 12.4 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.508 1.794 . . . . 0.0 110.991 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 3.5 ttp180 -72.32 -9.79 58.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.43 1.081 . . . . 0.0 110.303 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.4 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.2 t -120.31 -44.77 2.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.553 1.158 . . . . 0.0 108.265 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.71 -20.21 20.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.258 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 54.0 t-105 -49.6 -26.98 4.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 108.01 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 12.3 ptp180 -139.23 46.78 1.92 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 110.37 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 14.1 t -59.85 145.32 46.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.163 . . . . 0.0 108.3 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -1.994 0 O-C-N 124.419 1.074 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.012 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 11.3 t -80.27 -36.84 33.93 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.313 -0.995 . . . . 0.0 108.313 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.6 t -72.78 -1.62 17.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.431 1.082 . . . . 0.0 108.285 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.4 p -79.52 -35.85 39.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.125 . . . . 0.0 110.047 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -89.37 145.91 34.93 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -21.68 15.53 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.479 1.778 . . . . 0.0 110.995 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 48.4 ttp85 -73.67 -15.4 61.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 110.296 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.3 t -115.5 -41.13 3.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 108.333 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -59.63 -20.92 59.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 109.275 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 47.7 t-105 -49.7 -27.8 5.23 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.509 1.131 . . . . 0.0 107.95 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 89.7 mtm180 -135.36 46.51 2.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.278 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 10.3 t -63.2 146.62 52.98 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 108.261 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.289 -2.035 0 O-C-N 124.533 1.146 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.982 0 N-CA-C 110.971 -0.852 . . . . 0.0 110.971 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.401 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 9.1 t -80.26 -37.38 33.01 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.251 -1.018 . . . . 0.0 108.251 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.3 t -71.51 -5.22 31.49 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.555 1.16 . . . . 0.0 108.274 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.3 t -79.51 -36.77 38.03 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.48 1.113 . . . . 0.0 110.04 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -86.01 145.46 40.91 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.365 179.886 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -25.32 11.96 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.512 1.796 . . . . 0.0 110.99 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 6.7 tpp85 -71.92 -10.03 59.19 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.45 1.094 . . . . 0.0 110.318 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.401 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.5 t -119.74 -44.73 2.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.1 . . . . 0.0 108.258 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.2 -20.34 17.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.105 . . . . 0.0 109.295 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -49.56 -27.21 4.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 0.0 108.002 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 29.7 ptt180 -138.83 47.2 1.94 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.159 . . . . 0.0 110.284 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 15.1 t -60.65 145.5 48.9 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.493 1.121 . . . . 0.0 108.312 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -2.018 0 O-C-N 124.451 1.094 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 N-CA-C 111.011 -0.835 . . . . 0.0 111.011 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.417 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 10.1 t -80.42 -37.74 31.51 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.331 -0.988 . . . . 0.0 108.331 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.5 t -71.0 -6.04 35.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 108.278 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.2 t -79.48 -37.34 37.07 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 110.026 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 19.1 m-20 -84.33 145.52 45.66 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.258 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -25.66 11.61 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.566 1.824 . . . . 0.0 111.002 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 34.4 ttp180 -72.25 -9.17 58.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.417 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.8 t -120.31 -45.2 2.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 108.297 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.88 -20.71 16.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 59.7 t-105 -49.67 -28.39 5.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 107.996 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 61.0 ttt180 -133.84 53.98 1.98 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 110.325 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 10.3 t -114.28 109.83 18.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 108.312 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -1.997 0 O-C-N 124.517 1.136 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.943 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.429 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 11.3 t -80.31 -37.64 32.26 Favored 'General case' 0 C--N 1.326 -0.445 0 N-CA-C 108.273 -1.01 . . . . 0.0 108.273 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.3 t -71.15 -6.05 36.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 108.317 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.2 t -79.36 -36.35 39.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.973 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 17.3 m-20 -85.65 146.06 43.16 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 109.239 -179.934 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.96 -26.68 10.76 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.467 1.772 . . . . 0.0 111.046 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 38.8 ttp85 -72.25 -5.16 33.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.582 1.176 . . . . 0.0 110.292 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.429 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 7.2 t -124.43 -44.85 1.97 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.45 1.093 . . . . 0.0 108.311 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -54.05 -23.52 13.95 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 109.33 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -49.53 -30.96 9.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 108.032 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 11.9 mmm180 -126.29 51.79 1.77 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 110.267 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 28.2 t -119.18 117.51 28.85 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.438 1.087 . . . . 0.0 108.248 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -2.005 0 O-C-N 124.504 1.127 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.004 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 5.7 t -80.38 -37.74 31.69 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 108.285 -1.006 . . . . 0.0 108.285 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 17.2 t -71.01 -5.9 34.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 108.297 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.0 t -79.68 -37.39 35.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.127 . . . . 0.0 109.962 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 16.5 m-20 -86.33 145.14 39.38 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 109.264 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.1 -25.98 11.2 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.607 1.846 . . . . 0.0 110.991 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 21.2 ttm180 -70.5 -10.03 58.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 110.289 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 8.4 t -120.81 -45.57 2.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 0.0 108.349 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.421 ' HA ' ' CB ' ' A' ' 12' ' ' CYS . . . -54.9 -19.31 6.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.369 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 65.0 t-105 -49.74 -32.07 12.83 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.478 1.111 . . . . 0.0 108.015 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 29.9 ttm180 -98.13 -28.96 13.5 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.515 1.134 . . . . 0.0 110.293 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.421 ' CB ' ' HA ' ' A' ' 9' ' ' ALA . 19.9 t -58.87 145.01 42.64 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.482 1.114 . . . . 0.0 108.302 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -1.998 0 O-C-N 124.456 1.097 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.028 0 N-CA-C 110.964 -0.854 . . . . 0.0 110.964 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.439 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 15.6 t -80.21 -37.27 33.48 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.276 -1.009 . . . . 0.0 108.276 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.5 t -70.91 -5.2 28.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 108.347 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 4.2 p -79.31 -37.64 37.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 0.0 110.033 179.93 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -83.76 146.47 49.57 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.361 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -26.64 10.75 Favored 'Trans proline' 0 C--N 1.358 1.066 0 O-C-N 124.505 1.792 . . . . 0.0 111.055 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 40.5 ttm-85 -72.02 -7.91 51.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.304 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.439 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 7.2 t -121.34 -44.71 2.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 108.318 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.79 -20.73 16.08 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 109.294 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 3.1 p-90 -49.46 -28.13 4.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.562 1.164 . . . . 0.0 108.017 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 14.2 mmt180 -99.99 -44.02 6.17 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.51 1.131 . . . . 0.0 110.355 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 4.8 t -75.52 82.6 2.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.574 1.171 . . . . 0.0 108.3 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -2.018 0 O-C-N 124.509 1.131 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.994 0 N-CA-C 111.02 -0.832 . . . . 0.0 111.02 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 19.7 t -80.25 -36.6 34.39 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.3 t -71.89 -1.22 13.53 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.563 1.164 . . . . 0.0 108.301 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 5.0 p -79.35 -37.54 37.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.963 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -86.0 146.59 43.44 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.237 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -22.41 14.78 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.513 1.796 . . . . 0.0 111.015 179.909 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 35.6 ttp180 -74.38 -14.55 60.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 5.2 t -115.08 -41.14 3.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.444 1.09 . . . . 0.0 108.273 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -58.06 -23.96 56.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 -179.925 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 47.2 t-105 -49.84 -27.54 5.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 107.995 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 37.3 mmt180 -98.31 -52.29 3.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 110.272 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -57.78 131.83 51.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 108.322 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -1.982 0 O-C-N 124.485 1.116 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.937 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.439 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 17.3 t -80.36 -37.97 31.35 Favored 'General case' 0 C--N 1.326 -0.423 0 N-CA-C 108.334 -0.987 . . . . 0.0 108.334 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.0 t -70.74 -5.24 28.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.419 1.074 . . . . 0.0 108.35 179.946 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 7.6 t -79.46 -37.94 35.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 110.002 -179.941 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -83.19 146.46 51.33 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 17.9 Cg_endo -75.12 -25.8 11.35 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.492 1.785 . . . . 0.0 110.984 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 33.4 ttp180 -72.06 -10.32 59.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.313 179.95 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.439 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.1 t -119.17 -44.42 2.59 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.519 1.137 . . . . 0.0 108.298 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.8 -21.05 17.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.12 . . . . 0.0 109.271 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 57.4 t-105 -49.47 -29.35 6.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 108.04 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 44.4 mmt-85 -99.03 -43.39 6.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.351 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 5.2 t -76.24 82.5 3.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 108.333 179.951 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.291 -1.955 0 O-C-N 124.457 1.098 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.439 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 17.4 t -80.35 -37.52 32.3 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 108.299 -1.001 . . . . 0.0 108.299 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.7 t -70.75 -4.9 26.2 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.566 1.166 . . . . 0.0 108.247 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.8 p -79.48 -37.98 35.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.029 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -83.01 146.53 52.04 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.258 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -26.05 11.32 Favored 'Trans proline' 0 C--N 1.361 1.229 0 O-C-N 124.473 1.775 . . . . 0.0 111.015 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 21.5 ttm180 -72.32 -9.82 58.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.54 1.15 . . . . 0.0 110.307 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.439 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.8 t -119.48 -44.34 2.56 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.124 . . . . 0.0 108.279 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.42 -21.94 18.05 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 65.4 t-105 -49.4 -30.54 8.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.146 . . . . 0.0 107.979 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 18.9 tpt180 -96.88 -44.07 7.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.325 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 4.3 t -75.29 82.73 2.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 108.312 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.291 -1.968 0 O-C-N 124.5 1.125 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 N-CA-C 110.949 -0.86 . . . . 0.0 110.949 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.42 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 26.6 t -80.17 -37.7 32.83 Favored 'General case' 0 C--N 1.324 -0.52 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.8 t -70.53 -4.84 24.95 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 108.278 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 6.5 t -79.28 -38.66 34.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.545 1.153 . . . . 0.0 109.941 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -81.92 147.01 57.07 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.309 -179.951 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 -26.52 11.04 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.472 1.775 . . . . 0.0 111.054 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 33.2 ttp180 -72.02 -9.24 58.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 110.341 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.42 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.3 t -121.32 -43.67 2.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 108.339 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.419 ' C ' ' N ' ' A' ' 11' ' ' ARG . . . -55.89 -21.36 19.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.269 -179.94 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 67.8 t-105 -49.13 -25.28 2.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 108.01 179.944 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.419 ' N ' ' C ' ' A' ' 9' ' ' ALA . 19.3 mmm180 -123.43 -54.76 1.77 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.408 1.068 . . . . 0.0 110.291 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 8.1 t 61.0 157.34 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.566 1.166 . . . . 0.0 108.302 179.954 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.291 -1.969 0 O-C-N 124.521 1.138 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.97 0 N-CA-C 111.036 -0.826 . . . . 0.0 111.036 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 24.2 t -80.15 -37.01 34.33 Favored 'General case' 0 C--N 1.324 -0.52 0 N-CA-C 108.33 -0.989 . . . . 0.0 108.33 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.4 t -71.16 -4.21 24.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 108.339 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 4.3 p -79.17 -37.68 37.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 110.018 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -84.18 147.3 50.25 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.08 -26.67 10.57 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.528 1.804 . . . . 0.0 110.96 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 21.4 ttm180 -71.61 -8.29 53.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.145 . . . . 0.0 110.256 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 6.1 t -122.85 -42.89 2.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 108.297 179.941 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.421 ' C ' ' N ' ' A' ' 11' ' ' ARG . . . -56.22 -20.72 19.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.291 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 4.0 p-90 -49.04 -25.54 2.09 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 107.974 -179.93 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.421 ' N ' ' C ' ' A' ' 9' ' ' ALA . 77.3 ttt180 -123.78 -52.36 1.79 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.255 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 8.4 t 61.25 156.57 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.551 1.157 . . . . 0.0 108.306 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.291 -1.976 0 O-C-N 124.437 1.086 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . 0.426 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 11.5 t . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 108.329 -0.989 . . . . 0.0 108.329 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.4 t -71.53 -5.45 33.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.573 1.17 . . . . 0.0 108.291 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.1 t -79.38 -36.14 39.69 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 110.017 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -86.27 146.03 41.53 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -26.53 10.98 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.474 1.776 . . . . 0.0 111.019 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 20.6 ttm180 -71.97 -6.56 42.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 110.305 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.426 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.8 t -122.96 -44.54 2.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 108.306 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -54.34 -22.99 13.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 1.7 m0 -49.57 -30.25 8.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 108.023 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 98.7 mtt180 -127.62 52.33 1.85 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 110.286 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 23.5 t . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 108.347 179.957 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 11.8 t . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 108.323 -0.991 . . . . 0.0 108.323 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.0 t -72.57 -2.01 18.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 108.24 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 5.0 p -79.48 -36.35 38.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.994 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -88.4 146.18 37.18 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -22.86 14.35 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.474 1.776 . . . . 0.0 111.034 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 7.3 tpp85 -72.96 -14.33 61.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 110.247 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.9 t -116.08 -41.76 3.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 0.0 108.347 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -57.91 -21.73 45.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 57.8 t-105 -49.79 -28.63 6.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 108.01 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 56.3 ttt-85 -129.08 50.52 2.13 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 15.7 t . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 108.281 -179.987 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . 0.428 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 10.7 t . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 108.316 -0.994 . . . . 0.0 108.316 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.6 t -71.1 -5.36 30.96 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.502 1.127 . . . . 0.0 108.307 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 4.4 p -79.58 -37.25 36.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.494 1.121 . . . . 0.0 110.045 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 62.4 m-20 -84.11 145.28 45.8 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -24.66 12.64 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.496 1.787 . . . . 0.0 111.008 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 13.2 tpp180 -73.36 -10.76 60.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.302 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.428 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.8 t -118.15 -44.68 2.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 108.353 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.1 -22.42 27.98 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.477 1.111 . . . . 0.0 109.284 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 52.5 t-105 -49.9 -26.47 4.13 Favored 'General case' 0 C--N 1.326 -0.427 0 N-CA-C 108.055 -1.091 . . . . 0.0 108.055 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 21.8 ptt-85 -133.5 51.04 2.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 110.267 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.0 t . . . . . 0 C--N 1.323 -0.572 0 O-C-N 124.461 1.1 . . . . 0.0 108.322 179.967 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 12.0 t . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 108.236 -1.024 . . . . 0.0 108.236 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.9 t -72.34 -1.36 15.15 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.514 1.134 . . . . 0.0 108.352 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.3 p -79.45 -36.67 38.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.926 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -88.47 145.97 36.62 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.549 1.156 . . . . 0.0 109.248 -179.941 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 -21.53 15.62 Favored 'Trans proline' 0 C--N 1.362 1.249 0 O-C-N 124.501 1.79 . . . . 0.0 110.969 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 40.2 ttm-85 -73.96 -15.62 61.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 110.296 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.6 t -114.93 -41.15 3.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.565 1.166 . . . . 0.0 108.285 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -59.5 -21.69 60.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.306 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 44.4 t90 -49.71 -27.0 4.25 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.527 1.142 . . . . 0.0 108.046 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.2 ptm180 -135.74 45.21 2.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.241 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 10.6 t . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 108.309 -179.996 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . 0.434 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 13.3 t . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 108.336 -0.987 . . . . 0.0 108.336 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.9 t -70.96 -4.42 24.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.544 1.152 . . . . 0.0 108.293 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 4.2 p -79.38 -33.36 42.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 110.058 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -88.87 146.16 36.22 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.326 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -25.96 11.45 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.508 1.793 . . . . 0.0 111.013 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 11.4 tpp180 -73.25 -7.81 53.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.133 . . . . 0.0 110.375 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.434 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 7.6 t -120.49 -43.39 2.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.552 1.157 . . . . 0.0 108.275 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.02 -25.05 27.58 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -49.77 -28.5 6.32 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.518 1.136 . . . . 0.0 107.978 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 21.5 ptt-85 -129.18 50.11 2.18 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 1.13 . . . . 0.0 110.313 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.5 t . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 108.321 179.957 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . 0.408 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 9.6 t . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.3 t -71.58 -5.06 30.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 108.322 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 6.7 t -79.47 -36.49 38.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.573 1.171 . . . . 0.0 109.96 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -86.27 145.6 40.57 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.87 -25.41 12.16 Favored 'Trans proline' 0 C--N 1.359 1.102 0 O-C-N 124.555 1.819 . . . . 0.0 111.048 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 21.7 ttm180 -72.54 -9.01 58.04 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.44 1.088 . . . . 0.0 110.324 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.408 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.7 t -120.53 -44.26 2.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 0.0 108.352 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.69 -20.67 22.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 1.9 p-90 -49.65 -27.56 4.81 Favored 'General case' 0 C--N 1.324 -0.515 0 N-CA-C 107.904 -1.147 . . . . 0.0 107.904 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 28.9 mmt180 -137.84 48.32 2.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.287 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 13.5 t . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.443 1.089 . . . . 0.0 108.27 -179.971 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 10.7 t . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 108.317 -0.994 . . . . 0.0 108.317 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 17.2 t -70.31 -5.85 30.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 108.294 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.2 t -79.6 -38.44 33.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.054 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -82.8 145.69 50.87 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.91 -25.6 11.91 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.437 1.756 . . . . 0.0 111.01 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 30.4 ttp180 -74.74 -0.92 19.75 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.514 1.134 . . . . 0.0 110.323 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 8.3 t -129.13 -44.8 1.27 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 108.24 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.48 -23.96 42.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -49.7 -29.42 7.46 Favored 'General case' 0 C--N 1.326 -0.45 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 39.5 mmt180 -133.13 46.44 2.6 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 110.27 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.2 t . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 108.372 179.982 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 12.4 t . . . . . 0 N--CA 1.454 -0.242 0 N-CA-C 108.278 -1.008 . . . . 0.0 108.278 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.0 t -72.4 -2.06 17.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 108.243 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 6.9 t -79.35 -36.22 39.75 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.494 1.121 . . . . 0.0 110.022 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -88.87 146.31 36.51 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.338 179.936 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -23.86 13.35 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.48 1.779 . . . . 0.0 110.987 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 22.3 ttm180 -72.41 -12.62 61.19 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.528 1.143 . . . . 0.0 110.282 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 5.0 t -117.48 -42.04 2.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 108.315 179.954 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.98 -23.23 31.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -49.6 -28.7 6.04 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 107.955 -1.128 . . . . 0.0 107.955 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 26.6 ttm180 -134.22 47.09 2.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.586 1.179 . . . . 0.0 110.284 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 14.1 t . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.441 1.088 . . . . 0.0 108.333 -179.999 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . 0.4 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 8.9 t . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 108.278 -1.008 . . . . 0.0 108.278 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.9 t -71.47 -5.84 36.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.565 1.165 . . . . 0.0 108.332 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 6.7 t -79.57 -36.59 37.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 109.965 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 60.1 m-20 -85.72 145.2 41.08 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.292 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.91 -25.09 12.4 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.508 1.794 . . . . 0.0 110.991 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 3.5 ttp180 -72.32 -9.79 58.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.43 1.081 . . . . 0.0 110.303 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.4 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.2 t -120.31 -44.77 2.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.553 1.158 . . . . 0.0 108.265 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.71 -20.21 20.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.258 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 54.0 t-105 -49.6 -26.98 4.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 108.01 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 12.3 ptp180 -139.23 46.78 1.92 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 110.37 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 14.1 t . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.163 . . . . 0.0 108.3 -179.965 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 11.3 t . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 108.313 -0.995 . . . . 0.0 108.313 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.6 t -72.78 -1.62 17.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.431 1.082 . . . . 0.0 108.285 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.4 p -79.52 -35.85 39.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.125 . . . . 0.0 110.047 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -89.37 145.91 34.93 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -21.68 15.53 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.479 1.778 . . . . 0.0 110.995 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 48.4 ttp85 -73.67 -15.4 61.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 110.296 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.3 t -115.5 -41.13 3.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 108.333 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -59.63 -20.92 59.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 109.275 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 47.7 t-105 -49.7 -27.8 5.23 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.509 1.131 . . . . 0.0 107.95 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 89.7 mtm180 -135.36 46.51 2.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.278 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 10.3 t . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 108.261 -179.971 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . 0.401 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 9.1 t . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 108.251 -1.018 . . . . 0.0 108.251 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.3 t -71.51 -5.22 31.49 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.555 1.16 . . . . 0.0 108.274 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.3 t -79.51 -36.77 38.03 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.48 1.113 . . . . 0.0 110.04 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -86.01 145.46 40.91 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.365 179.886 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -25.32 11.96 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.512 1.796 . . . . 0.0 110.99 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 6.7 tpp85 -71.92 -10.03 59.19 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.45 1.094 . . . . 0.0 110.318 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.401 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.5 t -119.74 -44.73 2.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.1 . . . . 0.0 108.258 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.2 -20.34 17.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.105 . . . . 0.0 109.295 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -49.56 -27.21 4.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 0.0 108.002 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 29.7 ptt180 -138.83 47.2 1.94 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.159 . . . . 0.0 110.284 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 15.1 t . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.493 1.121 . . . . 0.0 108.312 -179.962 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . 0.417 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 10.1 t . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 108.331 -0.988 . . . . 0.0 108.331 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.5 t -71.0 -6.04 35.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 108.278 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.2 t -79.48 -37.34 37.07 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 110.026 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 19.1 m-20 -84.33 145.52 45.66 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.258 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -25.66 11.61 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.566 1.824 . . . . 0.0 111.002 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 34.4 ttp180 -72.25 -9.17 58.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.417 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.8 t -120.31 -45.2 2.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 108.297 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.88 -20.71 16.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 59.7 t-105 -49.67 -28.39 5.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 107.996 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 61.0 ttt180 -133.84 53.98 1.98 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 110.325 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 10.3 t . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 108.312 179.942 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . 0.429 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 11.3 t . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.273 -1.01 . . . . 0.0 108.273 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.3 t -71.15 -6.05 36.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 108.317 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.2 t -79.36 -36.35 39.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.973 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 17.3 m-20 -85.65 146.06 43.16 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 109.239 -179.934 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.96 -26.68 10.76 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.467 1.772 . . . . 0.0 111.046 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 38.8 ttp85 -72.25 -5.16 33.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.582 1.176 . . . . 0.0 110.292 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.429 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 7.2 t -124.43 -44.85 1.97 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.45 1.093 . . . . 0.0 108.311 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -54.05 -23.52 13.95 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 109.33 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -49.53 -30.96 9.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 108.032 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 11.9 mmm180 -126.29 51.79 1.77 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 110.267 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 28.2 t . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.438 1.087 . . . . 0.0 108.248 -179.986 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 5.7 t . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 108.285 -1.006 . . . . 0.0 108.285 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 17.2 t -71.01 -5.9 34.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 108.297 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.0 t -79.68 -37.39 35.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.127 . . . . 0.0 109.962 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 16.5 m-20 -86.33 145.14 39.38 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 109.264 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.1 -25.98 11.2 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.607 1.846 . . . . 0.0 110.991 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 21.2 ttm180 -70.5 -10.03 58.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 110.289 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 8.4 t -120.81 -45.57 2.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 0.0 108.349 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.421 ' HA ' ' CB ' ' A' ' 12' ' ' CYS . . . -54.9 -19.31 6.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.369 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 65.0 t-105 -49.74 -32.07 12.83 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.478 1.111 . . . . 0.0 108.015 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 29.9 ttm180 -98.13 -28.96 13.5 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.515 1.134 . . . . 0.0 110.293 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.421 ' CB ' ' HA ' ' A' ' 9' ' ' ALA . 19.9 t . . . . . 0 C--N 1.326 -0.432 0 O-C-N 124.482 1.114 . . . . 0.0 108.302 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . 0.439 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 15.6 t . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 108.276 -1.009 . . . . 0.0 108.276 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.5 t -70.91 -5.2 28.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 108.347 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 4.2 p -79.31 -37.64 37.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 0.0 110.033 179.93 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -83.76 146.47 49.57 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.361 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -26.64 10.75 Favored 'Trans proline' 0 C--N 1.358 1.066 0 O-C-N 124.505 1.792 . . . . 0.0 111.055 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 40.5 ttm-85 -72.02 -7.91 51.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.304 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.439 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 7.2 t -121.34 -44.71 2.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 108.318 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.79 -20.73 16.08 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 109.294 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 3.1 p-90 -49.46 -28.13 4.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.562 1.164 . . . . 0.0 108.017 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 14.2 mmt180 -99.99 -44.02 6.17 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.51 1.131 . . . . 0.0 110.355 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 4.8 t . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.574 1.171 . . . . 0.0 108.3 179.99 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 19.7 t . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.3 t -71.89 -1.22 13.53 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.563 1.164 . . . . 0.0 108.301 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 5.0 p -79.35 -37.54 37.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.963 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -86.0 146.59 43.44 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.237 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -22.41 14.78 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.513 1.796 . . . . 0.0 111.015 179.909 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 35.6 ttp180 -74.38 -14.55 60.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 5.2 t -115.08 -41.14 3.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.444 1.09 . . . . 0.0 108.273 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -58.06 -23.96 56.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 -179.925 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 47.2 t-105 -49.84 -27.54 5.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 107.995 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 37.3 mmt180 -98.31 -52.29 3.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 110.272 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 108.322 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . 0.439 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 17.3 t . . . . . 0 N--CA 1.452 -0.37 0 N-CA-C 108.334 -0.987 . . . . 0.0 108.334 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.0 t -70.74 -5.24 28.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.419 1.074 . . . . 0.0 108.35 179.946 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 7.6 t -79.46 -37.94 35.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 110.002 -179.941 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -83.19 146.46 51.33 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 17.9 Cg_endo -75.12 -25.8 11.35 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.492 1.785 . . . . 0.0 110.984 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 33.4 ttp180 -72.06 -10.32 59.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.313 179.95 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.439 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.1 t -119.17 -44.42 2.59 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.519 1.137 . . . . 0.0 108.298 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.8 -21.05 17.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.12 . . . . 0.0 109.271 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 57.4 t-105 -49.47 -29.35 6.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 108.04 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 44.4 mmt-85 -99.03 -43.39 6.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.351 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 5.2 t . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 108.333 179.951 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . 0.439 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 17.4 t . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 108.299 -1.001 . . . . 0.0 108.299 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.7 t -70.75 -4.9 26.2 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.566 1.166 . . . . 0.0 108.247 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.8 p -79.48 -37.98 35.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.029 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -83.01 146.53 52.04 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.258 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -26.05 11.32 Favored 'Trans proline' 0 C--N 1.361 1.229 0 O-C-N 124.473 1.775 . . . . 0.0 111.015 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 21.5 ttm180 -72.32 -9.82 58.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.54 1.15 . . . . 0.0 110.307 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.439 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.8 t -119.48 -44.34 2.56 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.124 . . . . 0.0 108.279 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.42 -21.94 18.05 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 65.4 t-105 -49.4 -30.54 8.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.146 . . . . 0.0 107.979 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 18.9 tpt180 -96.88 -44.07 7.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.325 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 4.3 t . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 108.312 179.987 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . 0.42 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 26.6 t . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.8 t -70.53 -4.84 24.95 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 108.278 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 6.5 t -79.28 -38.66 34.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.545 1.153 . . . . 0.0 109.941 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -81.92 147.01 57.07 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.309 -179.951 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 -26.52 11.04 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.472 1.775 . . . . 0.0 111.054 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 33.2 ttp180 -72.02 -9.24 58.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 110.341 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.42 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.3 t -121.32 -43.67 2.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 108.339 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.419 ' C ' ' N ' ' A' ' 11' ' ' ARG . . . -55.89 -21.36 19.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.269 -179.94 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 67.8 t-105 -49.13 -25.28 2.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 108.01 179.944 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.419 ' N ' ' C ' ' A' ' 9' ' ' ALA . 19.3 mmm180 -123.43 -54.76 1.77 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.408 1.068 . . . . 0.0 110.291 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 8.1 t . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.566 1.166 . . . . 0.0 108.302 179.954 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 24.2 t . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 108.33 -0.989 . . . . 0.0 108.33 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.4 t -71.16 -4.21 24.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 108.339 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 4.3 p -79.17 -37.68 37.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 110.018 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -84.18 147.3 50.25 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.08 -26.67 10.57 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.528 1.804 . . . . 0.0 110.96 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 21.4 ttm180 -71.61 -8.29 53.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.145 . . . . 0.0 110.256 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 6.1 t -122.85 -42.89 2.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 108.297 179.941 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.421 ' C ' ' N ' ' A' ' 11' ' ' ARG . . . -56.22 -20.72 19.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.291 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 4.0 p-90 -49.04 -25.54 2.09 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 107.974 -179.93 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.421 ' N ' ' C ' ' A' ' 9' ' ' ALA . 77.3 ttt180 -123.78 -52.36 1.79 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.255 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 8.4 t . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.551 1.157 . . . . 0.0 108.306 -179.947 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.014 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.426 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 11.5 t -80.31 -37.37 32.77 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.329 -0.989 . . . . 0.0 108.329 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.4 t -71.53 -5.45 33.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.573 1.17 . . . . 0.0 108.291 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.1 t -79.38 -36.14 39.69 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 110.017 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -86.27 146.03 41.53 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -26.53 10.98 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.474 1.776 . . . . 0.0 111.019 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 20.6 ttm180 -71.97 -6.56 42.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 110.305 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.426 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.8 t -122.96 -44.54 2.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.491 1.119 . . . . 0.0 108.306 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -54.34 -22.99 13.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 1.7 m0 -49.57 -30.25 8.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 108.023 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 98.7 mtt180 -127.62 52.33 1.85 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 110.286 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 23.5 t -118.96 129.86 55.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 108.347 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.289 -2.026 0 O-C-N 124.532 1.145 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 11.8 t -80.37 -36.82 33.43 Favored 'General case' 0 C--N 1.324 -0.519 0 N-CA-C 108.323 -0.991 . . . . 0.0 108.323 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.0 t -72.57 -2.01 18.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 108.24 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 5.0 p -79.48 -36.35 38.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.994 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -88.4 146.18 37.18 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.482 1.114 . . . . 0.0 109.323 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -22.86 14.35 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.474 1.776 . . . . 0.0 111.034 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 7.3 tpp85 -72.96 -14.33 61.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 110.247 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.9 t -116.08 -41.76 3.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 0.0 108.347 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -57.91 -21.73 45.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.161 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 57.8 t-105 -49.79 -28.63 6.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 108.01 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 56.3 ttt-85 -129.08 50.52 2.13 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 15.7 t -116.99 59.86 0.75 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 108.281 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -1.984 0 O-C-N 124.461 1.1 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.94 0 N-CA-C 111.032 -0.827 . . . . 0.0 111.032 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.428 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 10.7 t -80.32 -37.54 32.38 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 108.316 -0.994 . . . . 0.0 108.316 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.6 t -71.1 -5.36 30.96 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.502 1.127 . . . . 0.0 108.307 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 4.4 p -79.58 -37.25 36.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.494 1.121 . . . . 0.0 110.045 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 62.4 m-20 -84.11 145.28 45.8 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -24.66 12.64 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.496 1.787 . . . . 0.0 111.008 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 13.2 tpp180 -73.36 -10.76 60.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.302 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.428 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.8 t -118.15 -44.68 2.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 108.353 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.1 -22.42 27.98 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.477 1.111 . . . . 0.0 109.284 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 52.5 t-105 -49.9 -26.47 4.13 Favored 'General case' 0 C--N 1.326 -0.427 0 N-CA-C 108.055 -1.091 . . . . 0.0 108.055 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 21.8 ptt-85 -133.5 51.04 2.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 110.267 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.0 t -113.73 120.04 39.44 Favored 'General case' 0 C--N 1.323 -0.572 0 O-C-N 124.461 1.1 . . . . 0.0 108.322 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.291 -1.964 0 O-C-N 124.423 1.077 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.974 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 12.0 t -80.25 -36.67 34.3 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.236 -1.024 . . . . 0.0 108.236 -179.941 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.9 t -72.34 -1.36 15.15 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.514 1.134 . . . . 0.0 108.352 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.3 p -79.45 -36.67 38.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.926 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -88.47 145.97 36.62 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.549 1.156 . . . . 0.0 109.248 -179.941 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 -21.53 15.62 Favored 'Trans proline' 0 C--N 1.362 1.249 0 O-C-N 124.501 1.79 . . . . 0.0 110.969 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 40.2 ttm-85 -73.96 -15.62 61.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 110.296 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.6 t -114.93 -41.15 3.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.565 1.166 . . . . 0.0 108.285 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -59.5 -21.69 60.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.306 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 44.4 t90 -49.71 -27.0 4.25 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.527 1.142 . . . . 0.0 108.046 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.2 ptm180 -135.74 45.21 2.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.241 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 10.6 t -61.73 146.19 50.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 108.309 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.289 -2.024 0 O-C-N 124.458 1.099 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.434 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 13.3 t -80.16 -37.12 34.07 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.336 -0.987 . . . . 0.0 108.336 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.9 t -70.96 -4.42 24.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.544 1.152 . . . . 0.0 108.293 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 4.2 p -79.38 -33.36 42.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 110.058 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -88.87 146.16 36.22 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.326 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -25.96 11.45 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.508 1.793 . . . . 0.0 111.013 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 11.4 tpp180 -73.25 -7.81 53.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.133 . . . . 0.0 110.375 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.434 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 7.6 t -120.49 -43.39 2.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.552 1.157 . . . . 0.0 108.275 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.02 -25.05 27.58 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -49.77 -28.5 6.32 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.518 1.136 . . . . 0.0 107.978 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 21.5 ptt-85 -129.18 50.11 2.18 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 1.13 . . . . 0.0 110.313 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.5 t -114.61 103.22 10.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 108.321 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -1.999 0 O-C-N 124.559 1.162 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.004 0 N-CA-C 110.955 -0.858 . . . . 0.0 110.955 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.408 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 9.6 t -80.31 -37.32 32.9 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.3 t -71.58 -5.06 30.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 108.322 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 6.7 t -79.47 -36.49 38.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.573 1.171 . . . . 0.0 109.96 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -86.27 145.6 40.57 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.29 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.87 -25.41 12.16 Favored 'Trans proline' 0 C--N 1.359 1.102 0 O-C-N 124.555 1.819 . . . . 0.0 111.048 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 21.7 ttm180 -72.54 -9.01 58.04 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.44 1.088 . . . . 0.0 110.324 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.408 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.7 t -120.53 -44.26 2.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 0.0 108.352 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.69 -20.67 22.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 1.9 p-90 -49.65 -27.56 4.81 Favored 'General case' 0 C--N 1.324 -0.515 0 N-CA-C 107.904 -1.147 . . . . 0.0 107.904 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 28.9 mmt180 -137.84 48.32 2.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.287 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 13.5 t -63.19 146.15 53.97 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.443 1.089 . . . . 0.0 108.27 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -1.983 0 O-C-N 124.487 1.117 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 N-CA-C 110.977 -0.849 . . . . 0.0 110.977 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 10.7 t -80.17 -37.38 33.46 Favored 'General case' 0 C--N 1.324 -0.514 0 N-CA-C 108.317 -0.994 . . . . 0.0 108.317 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 17.2 t -70.31 -5.85 30.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.54 1.15 . . . . 0.0 108.294 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.2 t -79.6 -38.44 33.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 110.054 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -82.8 145.69 50.87 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.91 -25.6 11.91 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.437 1.756 . . . . 0.0 111.01 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 30.4 ttp180 -74.74 -0.92 19.75 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.514 1.134 . . . . 0.0 110.323 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 8.3 t -129.13 -44.8 1.27 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 108.24 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.48 -23.96 42.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -49.7 -29.42 7.46 Favored 'General case' 0 C--N 1.326 -0.45 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 39.5 mmt180 -133.13 46.44 2.6 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 110.27 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.2 t -62.75 146.14 53.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 108.372 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.289 -2.062 0 O-C-N 124.523 1.14 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.049 0 N-CA-C 110.979 -0.849 . . . . 0.0 110.979 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 12.4 t -80.27 -36.77 34.06 Favored 'General case' 0 C--N 1.324 -0.523 0 N-CA-C 108.278 -1.008 . . . . 0.0 108.278 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.0 t -72.4 -2.06 17.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 108.243 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 6.9 t -79.35 -36.22 39.75 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.494 1.121 . . . . 0.0 110.022 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -88.87 146.31 36.51 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.338 179.936 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -23.86 13.35 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.48 1.779 . . . . 0.0 110.987 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 22.3 ttm180 -72.41 -12.62 61.19 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.528 1.143 . . . . 0.0 110.282 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 5.0 t -117.48 -42.04 2.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 108.315 179.954 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.98 -23.23 31.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -49.6 -28.7 6.04 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 107.955 -1.128 . . . . 0.0 107.955 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 26.6 ttm180 -134.22 47.09 2.44 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.586 1.179 . . . . 0.0 110.284 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 14.1 t -63.05 145.95 54.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.441 1.088 . . . . 0.0 108.333 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -2.017 0 O-C-N 124.465 1.103 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.034 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.4 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 8.9 t -80.41 -37.74 31.54 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.278 -1.008 . . . . 0.0 108.278 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.9 t -71.47 -5.84 36.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.565 1.165 . . . . 0.0 108.332 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 6.7 t -79.57 -36.59 37.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 109.965 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 60.1 m-20 -85.72 145.2 41.08 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.292 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.91 -25.09 12.4 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.508 1.794 . . . . 0.0 110.991 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 3.5 ttp180 -72.32 -9.79 58.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.43 1.081 . . . . 0.0 110.303 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.4 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.2 t -120.31 -44.77 2.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.553 1.158 . . . . 0.0 108.265 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.71 -20.21 20.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.258 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 54.0 t-105 -49.6 -26.98 4.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 108.01 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 12.3 ptp180 -139.23 46.78 1.92 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 110.37 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 14.1 t -59.85 145.32 46.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.163 . . . . 0.0 108.3 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -1.994 0 O-C-N 124.419 1.074 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.012 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 11.3 t -80.27 -36.84 33.93 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 108.313 -0.995 . . . . 0.0 108.313 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.6 t -72.78 -1.62 17.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.431 1.082 . . . . 0.0 108.285 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.4 p -79.52 -35.85 39.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.125 . . . . 0.0 110.047 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -89.37 145.91 34.93 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -21.68 15.53 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.479 1.778 . . . . 0.0 110.995 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 48.4 ttp85 -73.67 -15.4 61.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 110.296 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.3 t -115.5 -41.13 3.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 108.333 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -59.63 -20.92 59.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 109.275 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 47.7 t-105 -49.7 -27.8 5.23 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.509 1.131 . . . . 0.0 107.95 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 89.7 mtm180 -135.36 46.51 2.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.278 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 10.3 t -63.2 146.62 52.98 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 108.261 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.289 -2.035 0 O-C-N 124.533 1.146 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.982 0 N-CA-C 110.971 -0.852 . . . . 0.0 110.971 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.401 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 9.1 t -80.26 -37.38 33.01 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.251 -1.018 . . . . 0.0 108.251 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.3 t -71.51 -5.22 31.49 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.555 1.16 . . . . 0.0 108.274 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.3 t -79.51 -36.77 38.03 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.48 1.113 . . . . 0.0 110.04 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -86.01 145.46 40.91 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.365 179.886 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -25.32 11.96 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.512 1.796 . . . . 0.0 110.99 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 6.7 tpp85 -71.92 -10.03 59.19 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.45 1.094 . . . . 0.0 110.318 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.401 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.5 t -119.74 -44.73 2.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.1 . . . . 0.0 108.258 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.2 -20.34 17.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.105 . . . . 0.0 109.295 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -49.56 -27.21 4.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 0.0 108.002 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 29.7 ptt180 -138.83 47.2 1.94 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.159 . . . . 0.0 110.284 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 15.1 t -60.65 145.5 48.9 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.493 1.121 . . . . 0.0 108.312 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -2.018 0 O-C-N 124.451 1.094 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 N-CA-C 111.011 -0.835 . . . . 0.0 111.011 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.417 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 10.1 t -80.42 -37.74 31.51 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.331 -0.988 . . . . 0.0 108.331 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.5 t -71.0 -6.04 35.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 108.278 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.2 t -79.48 -37.34 37.07 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 110.026 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 19.1 m-20 -84.33 145.52 45.66 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.258 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -25.66 11.61 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.566 1.824 . . . . 0.0 111.002 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 34.4 ttp180 -72.25 -9.17 58.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.417 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.8 t -120.31 -45.2 2.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 108.297 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.88 -20.71 16.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 59.7 t-105 -49.67 -28.39 5.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 107.996 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 61.0 ttt180 -133.84 53.98 1.98 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 110.325 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 10.3 t -114.28 109.83 18.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.111 . . . . 0.0 108.312 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -1.997 0 O-C-N 124.517 1.136 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.943 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.429 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 11.3 t -80.31 -37.64 32.26 Favored 'General case' 0 C--N 1.326 -0.445 0 N-CA-C 108.273 -1.01 . . . . 0.0 108.273 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.3 t -71.15 -6.05 36.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 108.317 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.2 t -79.36 -36.35 39.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.973 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 17.3 m-20 -85.65 146.06 43.16 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 109.239 -179.934 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.96 -26.68 10.76 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.467 1.772 . . . . 0.0 111.046 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 38.8 ttp85 -72.25 -5.16 33.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.582 1.176 . . . . 0.0 110.292 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.429 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 7.2 t -124.43 -44.85 1.97 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.45 1.093 . . . . 0.0 108.311 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -54.05 -23.52 13.95 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 109.33 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -49.53 -30.96 9.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 108.032 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 11.9 mmm180 -126.29 51.79 1.77 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 110.267 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 28.2 t -119.18 117.51 28.85 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.438 1.087 . . . . 0.0 108.248 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -2.005 0 O-C-N 124.504 1.127 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.004 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 5.7 t -80.38 -37.74 31.69 Favored 'General case' 0 C--N 1.325 -0.492 0 N-CA-C 108.285 -1.006 . . . . 0.0 108.285 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 17.2 t -71.01 -5.9 34.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 108.297 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 8.0 t -79.68 -37.39 35.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.127 . . . . 0.0 109.962 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 16.5 m-20 -86.33 145.14 39.38 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 109.264 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.1 -25.98 11.2 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.607 1.846 . . . . 0.0 110.991 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 21.2 ttm180 -70.5 -10.03 58.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 110.289 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 8.4 t -120.81 -45.57 2.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 0.0 108.349 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.421 ' HA ' ' CB ' ' A' ' 12' ' ' CYS . . . -54.9 -19.31 6.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.369 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 65.0 t-105 -49.74 -32.07 12.83 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.478 1.111 . . . . 0.0 108.015 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 29.9 ttm180 -98.13 -28.96 13.5 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.515 1.134 . . . . 0.0 110.293 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.421 ' CB ' ' HA ' ' A' ' 9' ' ' ALA . 19.9 t -58.87 145.01 42.64 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.482 1.114 . . . . 0.0 108.302 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -1.998 0 O-C-N 124.456 1.097 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.028 0 N-CA-C 110.964 -0.854 . . . . 0.0 110.964 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.439 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 15.6 t -80.21 -37.27 33.48 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.276 -1.009 . . . . 0.0 108.276 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.5 t -70.91 -5.2 28.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 108.347 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 4.2 p -79.31 -37.64 37.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 0.0 110.033 179.93 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -83.76 146.47 49.57 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.361 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -26.64 10.75 Favored 'Trans proline' 0 C--N 1.358 1.066 0 O-C-N 124.505 1.792 . . . . 0.0 111.055 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 40.5 ttm-85 -72.02 -7.91 51.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.094 . . . . 0.0 110.304 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.439 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 7.2 t -121.34 -44.71 2.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 108.318 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.79 -20.73 16.08 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 109.294 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 3.1 p-90 -49.46 -28.13 4.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.562 1.164 . . . . 0.0 108.017 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 14.2 mmt180 -99.99 -44.02 6.17 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.51 1.131 . . . . 0.0 110.355 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 4.8 t -75.52 82.6 2.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.574 1.171 . . . . 0.0 108.3 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -2.018 0 O-C-N 124.509 1.131 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.994 0 N-CA-C 111.02 -0.832 . . . . 0.0 111.02 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 19.7 t -80.25 -36.6 34.39 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.3 t -71.89 -1.22 13.53 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.563 1.164 . . . . 0.0 108.301 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 5.0 p -79.35 -37.54 37.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.963 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -86.0 146.59 43.44 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.237 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -22.41 14.78 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.513 1.796 . . . . 0.0 111.015 179.909 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 35.6 ttp180 -74.38 -14.55 60.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 5.2 t -115.08 -41.14 3.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.444 1.09 . . . . 0.0 108.273 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -58.06 -23.96 56.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 -179.925 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 47.2 t-105 -49.84 -27.54 5.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 107.995 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 37.3 mmt180 -98.31 -52.29 3.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 110.272 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -57.78 131.83 51.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 108.322 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.29 -1.982 0 O-C-N 124.485 1.116 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.937 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.439 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 17.3 t -80.36 -37.97 31.35 Favored 'General case' 0 C--N 1.326 -0.423 0 N-CA-C 108.334 -0.987 . . . . 0.0 108.334 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.0 t -70.74 -5.24 28.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.419 1.074 . . . . 0.0 108.35 179.946 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 7.6 t -79.46 -37.94 35.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 110.002 -179.941 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -83.19 146.46 51.33 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 17.9 Cg_endo -75.12 -25.8 11.35 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.492 1.785 . . . . 0.0 110.984 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 33.4 ttp180 -72.06 -10.32 59.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.313 179.95 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.439 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.1 t -119.17 -44.42 2.59 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.519 1.137 . . . . 0.0 108.298 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.8 -21.05 17.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.12 . . . . 0.0 109.271 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 57.4 t-105 -49.47 -29.35 6.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 108.04 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 44.4 mmt-85 -99.03 -43.39 6.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.351 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 5.2 t -76.24 82.5 3.03 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 108.333 179.951 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.291 -1.955 0 O-C-N 124.457 1.098 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.439 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 17.4 t -80.35 -37.52 32.3 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 108.299 -1.001 . . . . 0.0 108.299 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 16.7 t -70.75 -4.9 26.2 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.566 1.166 . . . . 0.0 108.247 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.8 p -79.48 -37.98 35.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.029 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -83.01 146.53 52.04 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.258 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -26.05 11.32 Favored 'Trans proline' 0 C--N 1.361 1.229 0 O-C-N 124.473 1.775 . . . . 0.0 111.015 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 21.5 ttm180 -72.32 -9.82 58.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.54 1.15 . . . . 0.0 110.307 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.439 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.8 t -119.48 -44.34 2.56 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.124 . . . . 0.0 108.279 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -55.42 -21.94 18.05 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 65.4 t-105 -49.4 -30.54 8.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.146 . . . . 0.0 107.979 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 18.9 tpt180 -96.88 -44.07 7.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.325 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 4.3 t -75.29 82.73 2.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 108.312 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.291 -1.968 0 O-C-N 124.5 1.125 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 N-CA-C 110.949 -0.86 . . . . 0.0 110.949 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.42 ' O ' ' HB3' ' A' ' 8' ' ' CYS . 26.6 t -80.17 -37.7 32.83 Favored 'General case' 0 C--N 1.324 -0.52 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.8 t -70.53 -4.84 24.95 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 108.278 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 6.5 t -79.28 -38.66 34.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.545 1.153 . . . . 0.0 109.941 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -81.92 147.01 57.07 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.309 -179.951 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 -26.52 11.04 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.472 1.775 . . . . 0.0 111.054 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 33.2 ttp180 -72.02 -9.24 58.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 110.341 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.42 ' HB3' ' O ' ' A' ' 2' ' ' CYS . 6.3 t -121.32 -43.67 2.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 108.339 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.419 ' C ' ' N ' ' A' ' 11' ' ' ARG . . . -55.89 -21.36 19.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.269 -179.94 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 67.8 t-105 -49.13 -25.28 2.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 108.01 179.944 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.419 ' N ' ' C ' ' A' ' 9' ' ' ALA . 19.3 mmm180 -123.43 -54.76 1.77 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.408 1.068 . . . . 0.0 110.291 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 8.1 t 61.0 157.34 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.566 1.166 . . . . 0.0 108.302 179.954 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.291 -1.969 0 O-C-N 124.521 1.138 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.97 0 N-CA-C 111.036 -0.826 . . . . 0.0 111.036 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 24.2 t -80.15 -37.01 34.33 Favored 'General case' 0 C--N 1.324 -0.52 0 N-CA-C 108.33 -0.989 . . . . 0.0 108.33 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 15.4 t -71.16 -4.21 24.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 108.339 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 4.3 p -79.17 -37.68 37.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 110.018 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -84.18 147.3 50.25 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.08 -26.67 10.57 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.528 1.804 . . . . 0.0 110.96 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 21.4 ttm180 -71.61 -8.29 53.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.145 . . . . 0.0 110.256 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 6.1 t -122.85 -42.89 2.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 108.297 179.941 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.421 ' C ' ' N ' ' A' ' 11' ' ' ARG . . . -56.22 -20.72 19.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.291 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' TRP . . . . . . . . . . . . . 4.0 p-90 -49.04 -25.54 2.09 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 107.974 -179.93 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.421 ' N ' ' C ' ' A' ' 9' ' ' ALA . 77.3 ttt180 -123.78 -52.36 1.79 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 110.255 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 8.4 t 61.25 156.57 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.551 1.157 . . . . 0.0 108.306 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.291 -1.976 0 O-C-N 124.437 1.086 . . . . 0.0 . . . . . . . . . . 0 0 . 1 stop_ save_