data_1vfi_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 1vfi _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 90.2 t . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 67.6 m-20 -108.37 -175.12 2.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.252 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 26.5 m -147.06 -50.68 0.2 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.555 1.16 . . . . 0.0 108.303 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.71 -57.4 4.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.105 . . . . 0.0 109.315 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -63.8 -37.38 94.59 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.551 1.157 . . . . 0.0 110.991 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 8.8 mm-40 -82.02 59.11 4.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 0.756 . . . . 0.0 110.335 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 33.4 m -160.41 50.43 0.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 108.365 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.406 ' O ' ' N ' ' A' ' 18' ' ' GLU . 3.6 m -97.56 -38.67 9.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 110.381 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.549 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -65.7 -48.04 64.92 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 110.389 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . 0.549 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.04 -16.77 19.93 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.445 1.761 . . . . 0.0 110.992 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 8.0 m -119.0 27.72 8.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 108.291 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.504 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.2 OUTLIER -75.7 -51.02 3.19 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 110.272 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' PRO . . . . . 0.504 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -75.01 -30.9 6.66 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.547 1.814 . . . . 0.0 111.007 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 2.5 tp -64.46 -63.05 1.23 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.4 m -47.01 -48.35 21.88 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.464 1.102 . . . . 0.0 110.391 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.71 -33.4 66.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.321 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.7 t -67.63 -53.03 31.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.437 1.086 . . . . 0.0 108.291 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.1 mtpm? -57.29 -47.68 80.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.288 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -56.51 -68.77 0.19 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -39.9 -42.6 1.36 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . 0.429 ' O ' ' N ' ' A' ' 31' ' ' CYS . 73.6 m -67.22 -54.32 22.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 108.324 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.407 ' C ' ' O ' ' A' ' 27' ' ' CYS . . . -40.14 -44.0 1.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.32 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 37.9 mm-40 -64.23 -55.08 24.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 110.283 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.51 -24.12 65.08 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 110.005 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 27' ' ' CYS . 91.3 m -108.15 50.85 0.76 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 108.333 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -81.39 124.28 29.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 110.325 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 45.3 p 45.46 30.41 0.73 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 110.432 -179.943 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -79.95 152.12 29.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.092 . . . . 0.0 109.976 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -54.95 111.64 0.88 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.293 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 6.9 m-20 65.13 66.14 0.56 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -41.16 -57.57 2.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 2.4 mptp? -41.45 -68.88 0.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.295 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 37.7 m -43.26 -56.66 3.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 110.375 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 16.9 t -46.18 -65.03 0.61 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 108.306 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 6.2 mtm180 -50.05 -49.94 49.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 110.287 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.74 -49.69 19.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 110.326 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 2.1 m-20 -64.74 -38.86 92.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.248 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 4.5 t -66.53 -22.69 66.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 108.271 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.84 -18.25 60.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.3 tppp? -95.18 -24.6 16.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.325 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -46.76 -60.86 2.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 109.268 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -161.3 41.9 0.15 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.302 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.8 m -128.94 24.74 5.64 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 0.0 108.286 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.534 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.9 OUTLIER -78.96 -49.67 1.5 Allowed Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.263 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.534 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -74.97 -38.48 1.59 Allowed 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.542 1.811 . . . . 0.0 110.988 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 83.7 mt-30 -60.18 -46.59 89.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.327 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 39.1 t0 -61.51 -41.63 97.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.25 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 63.9 mttt -56.25 -54.16 48.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.335 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 44.6 t -46.73 -34.85 2.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.578 1.174 . . . . 0.0 109.302 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' CYS . . . . . . . . . . . . . 4.0 t -62.26 -64.16 1.01 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 108.3 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.439 ' O ' ' N ' ' A' ' 61' ' ' MET . 28.2 t0 -42.28 -53.89 3.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.111 . . . . 0.0 109.334 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -41.66 -52.43 3.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.341 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.472 ' HB2' ' CG ' ' A' ' 16' ' ' PRO . 40.2 t -53.44 -56.6 15.51 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 108.297 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 9.6 mtt180 -57.04 -29.55 63.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 110.319 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.439 ' N ' ' O ' ' A' ' 57' ' ' ASP . 0.1 OUTLIER -76.48 -46.87 24.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 110.99 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.24 -56.82 8.27 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.263 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 11.4 t -43.19 -48.81 6.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 108.297 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -45.39 -50.33 12.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.591 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 1.2 ttmm -74.05 -52.95 11.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -44.44 -45.45 9.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.273 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 19.8 t -59.04 -60.71 3.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 108.256 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 9.2 ttm180 -43.27 -59.62 2.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.115 . . . . 0.0 110.275 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -58.99 -32.03 69.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 109.298 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 71' ' ' ASN . . . -75.46 -94.58 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 71' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 70' ' ' ALA . 6.5 m-80 -40.21 -72.8 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 84.2 m -71.09 172.41 9.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.115 . . . . 0.0 108.284 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -177.93 -46.98 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.115 . . . . 0.0 109.269 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -87.69 -32.69 19.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.992 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.9 mm-40 -73.18 -14.43 61.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 110.279 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.9 m -140.71 107.66 6.47 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 108.271 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -171.63 1.04 Allowed 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.497 1.788 . . . . 0.0 111.019 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 1.4 mtpt -57.32 -66.12 0.51 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 13.0 m170 -108.86 122.05 46.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.588 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -132.39 -165.49 1.6 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 110.301 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -159.24 70.8 0.49 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.56 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 18.6 mtmt 56.95 59.28 3.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.3 t -68.7 140.12 55.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 109.974 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 26.6 m-20 -66.72 -54.31 24.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.261 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -55.24 -20.68 11.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.125 . . . . 0.0 110.381 -179.939 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 35.1 t -80.67 -62.39 1.69 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 108.286 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . 0.409 ' O ' ' CB ' ' A' ' 91' ' ' LYS . 65.3 mtp180 -51.55 -26.83 9.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 0.0 110.292 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -79.59 -36.57 37.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.257 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 19.0 t -70.55 -55.13 9.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 108.249 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 6.5 mmm -60.94 -29.96 69.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 111.015 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . 0.409 ' CB ' ' O ' ' A' ' 87' ' ' ARG . 40.9 tttt -62.23 -46.38 89.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.442 1.089 . . . . 0.0 109.302 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.9 m -82.44 -57.85 3.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 110.414 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -57.84 -66.6 0.45 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 1.16 . . . . 0.0 109.305 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -72.19 71.78 0.88 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.538 1.149 . . . . 0.0 108.332 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.449 1.093 . . . . 0.0 109.289 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.401 ' O ' ' C ' ' A' ' 8' ' ' ASP . 11.8 p . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.247 -0.649 . . . . 0.0 109.247 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 7' ' ' VAL . 0.4 OUTLIER 40.02 85.59 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.408 ' O ' ' C ' ' A' ' 10' ' ' LYS . 12.5 m -42.36 -73.63 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 108.268 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 9' ' ' CYS . 0.7 OUTLIER 39.08 -106.57 0.05 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 109.318 -179.943 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . 0.406 ' C ' ' N ' ' A' ' 13' ' ' CYS . . . -44.31 -55.11 6.02 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.491 1.12 . . . . 0.0 110.973 -179.923 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.4 mp0 -43.22 -26.67 0.18 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 0.796 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . 0.406 ' N ' ' C ' ' A' ' 11' ' ' GLY . 56.6 m -104.71 56.58 0.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 108.325 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.434 ' O ' ' N ' ' A' ' 18' ' ' GLU . 1.1 m -111.66 -44.04 3.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.133 . . . . 0.0 110.411 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.57 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -67.9 -47.42 42.52 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 110.392 179.967 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . 0.57 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.03 -10.58 21.22 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.538 1.81 . . . . 0.0 110.989 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 21.2 m -122.88 17.6 10.17 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.52 1.137 . . . . 0.0 108.271 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.495 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 1.1 tt0 -72.5 -51.91 6.98 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.448 1.092 . . . . 0.0 110.285 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' PRO . . . . . 0.495 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.1 Cg_endo -75.03 -38.05 1.74 Allowed 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.497 1.788 . . . . 0.0 110.978 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.429 HD21 ' CB ' ' A' ' 56' ' ' CYS . 2.2 tp -56.8 -58.96 5.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.435 1.085 . . . . 0.0 109.291 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 2.0 m -50.72 -51.58 48.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 110.397 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -53.18 -33.01 50.78 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.345 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -64.45 -60.22 3.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 108.29 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -50.73 -47.81 59.13 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 109.328 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.448 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.3 OUTLIER -56.81 -68.67 0.2 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.092 . . . . 0.0 110.3 179.974 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -39.95 -44.93 1.78 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 31' ' ' CYS . 70.7 m -64.46 -50.0 69.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 108.303 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 25' ' ' GLU . . . -45.01 -56.65 4.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 109.295 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -54.07 -60.27 3.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 110.288 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -56.3 -18.69 11.44 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.515 1.134 . . . . 0.0 110.001 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 27' ' ' CYS . 81.1 m -113.68 55.5 0.72 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 108.309 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -88.38 123.85 33.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 110.319 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 72.2 p 47.08 31.41 1.59 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 110.432 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' SER . . . . . 0.437 ' O ' ' N ' ' A' ' 36' ' ' ASP . 0.2 OUTLIER -79.24 54.15 1.61 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.975 -179.986 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . 64.95 -78.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.326 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . 0.437 ' N ' ' O ' ' A' ' 34' ' ' SER . 2.7 m-20 -116.19 73.92 0.87 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.269 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 36' ' ' ASP . 5.8 mtpt -40.42 -56.24 2.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -41.54 -68.42 0.19 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 10.3 m -46.51 -49.59 18.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.431 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 7.2 t -50.5 -57.33 8.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 108.304 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 44' ' ' CYS . 67.6 mtp180 -58.91 -53.18 61.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.13 . . . . 0.0 110.276 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 5.0 mtm180 -44.98 -45.5 10.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -69.85 -32.24 70.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 41' ' ' ARG . 4.7 t -70.28 -23.86 62.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 108.326 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -62.81 -38.73 91.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . 0.441 ' HD3' ' CG ' ' A' ' 50' ' ' GLU . 12.5 mmtt -92.18 -7.67 47.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.401 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -68.69 -56.65 7.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 109.329 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.7 t70 -156.79 47.19 0.43 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.156 . . . . 0.0 109.296 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.8 m -146.5 28.71 1.06 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.093 . . . . 0.0 108.297 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.513 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.1 OUTLIER -78.2 -50.26 1.78 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 110.282 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.513 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -75.04 -40.95 0.73 Allowed 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.528 1.804 . . . . 0.0 111.025 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 81.2 mt-30 -57.25 -42.99 82.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 110.366 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 38.8 t0 -64.33 -37.28 86.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.302 179.939 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 14.7 mtpt -61.75 -56.78 15.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.293 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 73.6 t -46.96 -31.59 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.449 1.093 . . . . 0.0 109.27 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' CYS . . . . . 0.429 ' CB ' HD21 ' A' ' 20' ' ' LEU . 47.9 t -73.16 -61.6 1.76 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.123 . . . . 0.0 108.324 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 37.3 t0 -42.4 -48.62 5.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . 0.403 ' O ' ' N ' ' A' ' 62' ' ' LYS . . . -42.82 -50.5 5.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.45 ' HB2' ' CG ' ' A' ' 16' ' ' PRO . 20.1 t -54.64 -68.26 0.2 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 108.296 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 54.8 mtp180 -46.21 -29.87 1.76 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.266 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -78.39 -34.48 48.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 111.019 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 62' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 59' ' ' CYS . 0.0 OUTLIER -83.63 -55.63 4.17 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.129 . . . . 0.0 109.266 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 63' ' ' CYS . . . . . 0.408 ' N ' ' O ' ' A' ' 59' ' ' CYS . 1.5 t -41.77 -43.77 3.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 108.275 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 3.8 t-160 -52.37 -65.09 0.62 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 109.58 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.9 -54.44 46.14 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.488 1.118 . . . . 0.0 109.302 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -46.44 -33.29 3.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 109.29 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 67' ' ' CYS . . . . . 0.425 ' O ' ' N ' ' A' ' 71' ' ' ASN . 0.7 OUTLIER -75.07 -47.17 30.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 108.273 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 2.9 ttt-85 -48.43 -59.94 3.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 110.314 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -61.33 -41.41 96.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.253 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -65.55 -88.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.311 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 71' ' ' ASN . . . . . 0.425 ' N ' ' O ' ' A' ' 67' ' ' CYS . 1.2 m-80 -40.44 -67.71 0.22 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 109.3 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 72' ' ' CYS . . . . . 0.419 ' CB ' ' SG ' ' A' ' 76' ' ' CYS . 4.2 m -81.29 77.16 8.2 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.5 1.125 . . . . 0.0 108.288 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -87.31 -24.36 24.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -109.51 -44.58 3.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.007 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.0 mp0 -61.06 -18.43 57.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.287 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 76' ' ' CYS . . . . . 0.419 ' SG ' ' CB ' ' A' ' 72' ' ' CYS . 8.5 m -137.21 99.67 9.78 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 108.327 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.98 179.33 6.19 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.484 1.781 . . . . 0.0 110.979 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -90.42 52.86 2.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 109.319 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 11.7 t-160 -166.53 -63.16 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.567 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -76.37 129.91 37.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.328 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 2.7 p80 -134.05 32.59 3.46 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 109.611 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . 0.438 ' CG ' ' O ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -155.25 48.54 0.54 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.351 179.956 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 5.5 p -109.25 136.33 48.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 110.008 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 21.8 m-20 -53.51 -45.73 69.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 1.145 . . . . 0.0 109.33 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -58.61 -20.62 49.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 110.351 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 48.4 t -88.45 -64.97 1.07 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 108.303 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 35.0 mtp85 -47.48 -25.99 1.25 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 0.0 110.348 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 88' ' ' ALA . . . . . 0.489 ' O ' ' CB ' ' A' ' 91' ' ' LYS . . . -78.91 -56.02 4.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 2.5 t -48.56 -60.43 2.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 108.279 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 32.8 mtp -47.59 -34.43 7.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 110.969 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . 0.489 ' CB ' ' O ' ' A' ' 88' ' ' ALA . 2.6 ttpp -44.3 -56.22 4.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 3.1 m -95.17 -57.96 2.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.37 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 4.3 m-80 -41.83 -59.21 1.76 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.345 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 88.0 m -95.2 72.19 3.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 108.336 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.437 1.085 . . . . 0.0 109.303 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 6.5 p . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 9.0 t70 46.52 70.45 0.39 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 109.28 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 22.5 m -54.98 -42.83 72.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 108.302 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.8 -61.33 2.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -62.6 -48.57 80.66 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.549 1.155 . . . . 0.0 111.02 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -51.82 -33.83 37.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.427 0.722 . . . . 0.0 110.299 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . 0.405 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 98.4 m -90.57 67.58 6.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 0.0 108.285 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.452 ' O ' ' N ' ' A' ' 18' ' ' GLU . 1.6 m -97.83 -40.3 8.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 110.376 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.594 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -68.43 -45.74 36.96 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.416 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . 0.594 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.02 -11.79 21.44 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.495 1.787 . . . . 0.0 111.006 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' CYS . . . . . 0.405 ' SG ' ' O ' ' A' ' 13' ' ' CYS . 8.0 m -124.29 19.91 8.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 108.328 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.515 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 2.2 tt0 -67.08 -51.0 38.68 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.494 1.121 . . . . 0.0 110.331 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' PRO . . . . . 0.515 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -75.02 -42.43 0.51 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.504 1.792 . . . . 0.0 110.975 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.465 HD21 ' CB ' ' A' ' 56' ' ' CYS . 1.9 tp -53.64 -58.45 7.14 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.277 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 17.1 m -51.0 -51.86 48.69 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 110.413 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.0 -27.63 8.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -69.71 -65.37 0.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 108.289 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 5.9 mtpt -51.16 -48.52 61.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 109.343 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.434 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.2 OUTLIER -50.99 -65.98 0.46 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.31 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 10.8 tttt -39.52 -44.81 1.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.15 . . . . 0.0 109.291 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 21.9 m -67.69 -50.24 58.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 108.338 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.434 ' N ' ' O ' ' A' ' 25' ' ' GLU . . . -47.09 -41.93 18.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.117 . . . . 0.0 109.284 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 24.5 mm-40 -63.37 -51.43 65.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 110.309 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.2 -30.36 70.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 110.012 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.433 ' O ' ' CG ' ' A' ' 37' ' ' LYS . 1.8 m -98.9 48.54 0.96 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.498 1.124 . . . . 0.0 108.28 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -42.62 -35.94 1.25 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' THR . . . . . 0.416 ' OG1' ' N ' ' A' ' 34' ' ' SER . 19.7 p -144.42 -58.62 0.37 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.395 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' SER . . . . . 0.416 ' N ' ' OG1' ' A' ' 33' ' ' THR . 5.0 t 50.86 -179.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.526 1.142 . . . . 0.0 109.976 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -82.62 -43.36 17.07 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -131.75 69.31 1.48 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 109.284 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . 0.433 ' CG ' ' O ' ' A' ' 31' ' ' CYS . 0.0 OUTLIER -44.14 -53.52 6.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.48 -69.88 0.12 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 0.0 109.286 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 33.0 m -47.18 -47.14 24.08 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 110.423 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -52.27 -63.47 1.13 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.12 . . . . 0.0 108.32 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 28.0 mtp180 -44.34 -41.72 6.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.268 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.72 -55.71 13.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.296 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . 0.415 ' O ' ' N ' ' A' ' 46' ' ' LYS . 2.9 m-80 -47.35 -42.28 21.17 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.449 1.093 . . . . 0.0 109.333 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' CYS . . . . . 0.46 ' HA ' ' CB ' ' A' ' 47' ' ' ALA . 49.3 t -47.5 -35.05 8.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 108.29 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -56.12 -41.92 76.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.282 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . 0.415 ' N ' ' O ' ' A' ' 43' ' ' ASN . 5.4 mmtt -88.22 -25.45 22.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 109.284 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.46 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -47.02 -61.3 1.94 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 109.294 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 9.2 m-20 -168.87 46.22 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 109.252 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 44' ' ' CYS . 1.7 m -141.52 39.47 1.71 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 108.323 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.552 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.5 OUTLIER -78.81 -48.34 1.69 Allowed Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.329 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.552 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.6 Cg_endo -74.93 -52.01 0.11 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.505 1.792 . . . . 0.0 111.032 179.934 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 78.0 mt-30 -47.02 -43.05 19.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 110.322 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 9.6 t70 -64.47 -39.87 94.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . 0.403 ' C ' ' N ' ' A' ' 56' ' ' CYS . 18.9 mttt -61.71 -58.66 7.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.264 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 69.2 t -44.9 -28.1 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' CYS . . . . . 0.465 ' CB ' HD21 ' A' ' 20' ' ' LEU . 4.5 t -83.36 -59.6 2.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 108.276 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -40.49 -29.83 0.1 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.317 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . 0.442 ' N ' ' C ' ' A' ' 56' ' ' CYS . . . -59.26 -55.61 32.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.445 ' HB2' ' CG ' ' A' ' 16' ' ' PRO . 14.7 t -52.67 -61.84 2.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 108.28 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 17.4 mtp180 -47.6 -48.57 28.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.107 . . . . 0.0 110.315 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -51.64 -36.65 46.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 111.006 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.48 -53.95 4.87 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.099 . . . . 0.0 109.321 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 46.8 t -44.13 -51.32 8.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 108.292 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . 0.528 ' CE1' ' HE1' ' A' ' 90' ' ' MET . 2.3 t-80 -45.09 -68.53 0.19 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.099 . . . . 0.0 109.571 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 9.4 mtpt -54.24 -47.82 71.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -44.4 -59.02 2.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.12 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 29.5 t -55.55 -44.73 77.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.1 . . . . 0.0 108.323 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 8.4 ttm180 -44.87 -32.73 1.69 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.49 1.119 . . . . 0.0 110.347 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -101.22 -31.99 10.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -61.71 -74.42 0.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.288 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 3.9 m-80 -75.07 -64.81 0.97 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 109.332 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 64.1 m -76.78 164.74 25.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 108.29 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -167.8 -63.95 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.68 -38.64 77.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.125 . . . . 0.0 110.004 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -60.63 -25.06 66.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 110.234 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -137.26 82.33 29.5 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.136 . . . . 0.0 108.302 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -167.05 0.38 Allowed 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.519 1.799 . . . . 0.0 110.987 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . 0.485 ' O ' ' CB ' ' A' ' 79' ' ' HIS . 0.0 OUTLIER -50.94 116.03 1.79 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . 0.485 ' CB ' ' O ' ' A' ' 78' ' ' LYS . 1.3 t-160 85.79 179.33 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.524 1.14 . . . . 0.0 109.604 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 3.6 mp0 65.63 131.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.319 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 5.2 p80 -128.46 -51.11 1.28 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.409 1.068 . . . . 0.0 109.615 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -95.16 64.52 2.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.292 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.2 t -94.98 143.28 26.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.958 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -45.41 -63.71 0.89 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.456 1.098 . . . . 0.0 109.262 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 85' ' ' THR . . . . . 0.466 ' CG2' ' N ' ' A' ' 86' ' ' CYS . 14.1 t -59.17 -52.06 67.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 110.415 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.466 ' N ' ' CG2' ' A' ' 85' ' ' THR . 30.4 t -46.66 -64.26 0.81 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 108.297 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 36.8 mtp180 -38.63 -44.88 1.02 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 110.257 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -65.88 -56.74 10.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 39.1 t -46.07 -41.76 12.62 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 108.329 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 90' ' ' MET . . . . . 0.528 ' HE1' ' CE1' ' A' ' 64' ' ' HIS . 34.7 mtp -66.94 -61.93 1.69 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 110.966 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 40.0 tttt -47.66 -29.47 3.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.35 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 32.3 m -66.43 -55.48 15.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.15 . . . . 0.0 110.353 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 5.4 m-80 -116.83 -65.8 1.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.151 . . . . 0.0 109.327 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 3.9 m -70.58 69.28 0.41 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.512 1.132 . . . . 0.0 108.303 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 3.3 mttp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 179.989 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 74.3 t . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 9.7 t0 -141.73 121.53 13.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.407 ' O ' ' C ' ' A' ' 10' ' ' LYS . 7.9 m -47.04 -73.71 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.09 . . . . 0.0 108.3 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 0.416 ' HG3' ' N ' ' A' ' 11' ' ' GLY . 0.8 OUTLIER 38.36 -106.45 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.283 -179.946 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . 0.416 ' N ' ' HG3' ' A' ' 10' ' ' LYS . . . -45.68 -54.82 7.5 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.531 1.144 . . . . 0.0 110.973 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.3 mt-30 -43.13 -26.81 0.18 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 0.76 . . . . 0.0 110.327 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . 0.412 ' N ' ' C ' ' A' ' 11' ' ' GLY . 47.3 m -104.55 52.35 0.75 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 0.0 108.31 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.429 ' O ' ' N ' ' A' ' 18' ' ' GLU . 1.6 m -110.38 -36.91 5.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 110.425 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.563 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -72.54 -47.54 9.62 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.154 . . . . 0.0 110.412 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . 0.563 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.03 -15.62 20.57 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.522 1.801 . . . . 0.0 111.005 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 12.5 m -116.85 11.95 14.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 108.322 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.491 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.2 OUTLIER -64.88 -51.95 53.39 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.279 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' PRO . . . . . 0.491 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -74.93 -40.95 0.76 Allowed 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.496 1.787 . . . . 0.0 111.022 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 2.9 tp -53.01 -54.97 27.29 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.351 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.7 m -53.7 -60.99 2.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.425 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.93 -29.79 9.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.9 t -65.33 -62.21 1.67 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 108.312 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.94 -47.22 74.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.409 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -53.24 -65.77 0.5 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 110.271 -179.966 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.409 ' C ' ' O ' ' A' ' 25' ' ' GLU . 3.9 tttt -39.35 -43.65 1.21 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.1 . . . . 0.0 109.314 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 2.3 m -69.44 -54.23 15.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 108.287 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -43.55 -42.99 5.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 109.322 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 38.2 mm-40 -62.61 -50.9 69.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 110.307 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.89 -22.73 65.81 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.019 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.8 m -123.07 67.59 0.98 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.572 1.17 . . . . 0.0 108.314 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.2 pt-20 -93.95 -25.82 17.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.578 1.174 . . . . 0.0 110.299 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 7.1 p -139.49 36.74 2.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.429 1.08 . . . . 0.0 110.394 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -85.72 153.01 22.62 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.553 1.158 . . . . 0.0 109.995 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -55.18 -67.89 0.24 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.095 . . . . 0.0 109.302 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -94.64 79.91 3.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.135 . . . . 0.0 109.333 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 15.7 ttmt -65.64 -58.59 5.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.346 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.2 tttt -46.09 -55.34 7.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 34.9 m -58.01 -56.48 21.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 110.388 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 29.4 t -43.16 -55.75 3.77 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.522 1.139 . . . . 0.0 108.261 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 74.8 mtm180 -59.8 -54.61 44.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 110.298 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.9 -40.78 22.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.305 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -66.07 -36.05 82.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.098 . . . . 0.0 109.328 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' CYS . . . . . 0.444 ' HA ' ' CB ' ' A' ' 47' ' ' ALA . 20.9 t -52.46 -29.77 26.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 108.34 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -60.48 -35.66 76.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.286 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -95.3 -18.21 21.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.12 . . . . 0.0 109.335 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.444 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -52.46 -61.1 2.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.284 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 -171.72 34.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.308 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 3.7 m -121.89 7.42 9.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 108.324 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.529 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.4 OUTLIER -55.66 -50.11 88.88 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.27 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.529 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.98 -40.3 0.95 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.516 1.798 . . . . 0.0 111.038 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 74.9 mt-30 -58.71 -44.12 90.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 110.281 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 37.6 t0 -63.97 -36.1 82.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.342 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 10.0 mttt -62.94 -56.58 15.89 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.141 . . . . 0.0 109.286 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 74.5 t -46.46 -29.97 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 109.287 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' CYS . . . . . . . . . . . . . 36.9 t -73.61 -61.0 1.99 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 108.264 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -41.18 -50.69 3.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 -179.93 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -41.84 -48.64 4.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.462 ' HB2' ' CG ' ' A' ' 16' ' ' PRO . 41.7 t -57.22 -65.03 0.69 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 108.246 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 7.8 mtt180 -49.83 -27.44 5.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 110.263 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.4 ttp -78.65 -34.65 46.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 111.041 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 2.2 mmtt -82.9 -60.37 2.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 6.3 t -42.95 -34.2 0.93 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 108.295 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 8.4 t-80 -62.01 -65.88 0.62 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.481 1.113 . . . . 0.0 109.604 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.412 ' HG2' ' N ' ' A' ' 66' ' ' ALA . 0.0 OUTLIER -58.21 -34.05 69.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 66' ' ' ALA . . . . . 0.412 ' N ' ' HG2' ' A' ' 65' ' ' LYS . . . -65.61 -54.03 33.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 109.332 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 8.6 t -61.31 -40.0 92.54 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.536 1.147 . . . . 0.0 108.28 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . 0.4 ' NE ' ' HB2' ' A' ' 76' ' ' CYS . 0.1 OUTLIER -54.4 -30.62 52.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 110.291 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -100.68 -17.41 17.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -79.04 -70.06 0.53 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.431 1.082 . . . . 0.0 109.327 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -78.2 -70.96 0.45 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.289 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 74.4 m -65.31 164.4 13.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 108.307 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -174.58 -41.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 109.366 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 5.0 t -89.19 -31.27 18.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.964 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 75' ' ' GLU . . . . . 0.427 ' CG ' ' HB2' ' A' ' 89' ' ' CYS . 3.4 mm-40 -78.54 -0.57 30.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 110.32 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 76' ' ' CYS . . . . . 0.4 ' HB2' ' NE ' ' A' ' 68' ' ' ARG . 1.7 m -146.61 108.83 4.12 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 108.259 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -164.61 0.24 Allowed 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.427 1.751 . . . . 0.0 111.008 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.57 135.8 33.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 4.2 m80 65.62 83.03 0.17 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.584 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . 0.494 ' C ' ' CD2' ' A' ' 81' ' ' HIS . 4.0 mm-40 -156.88 -179.5 8.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.44 1.088 . . . . 0.0 110.299 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . 0.494 ' CD2' ' C ' ' A' ' 80' ' ' GLU . 12.6 m-70 -144.3 95.8 2.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 109.601 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 40.81 78.01 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -69.44 159.75 32.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.435 1.084 . . . . 0.0 109.958 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 65.7 t0 -52.86 -60.1 3.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.299 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -65.28 -18.91 65.69 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.511 1.132 . . . . 0.0 110.358 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.436 ' O ' ' N ' ' A' ' 89' ' ' CYS . 49.8 t -75.35 -61.79 1.78 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.123 . . . . 0.0 108.309 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . 0.473 ' HB3' ' CZ ' ' A' ' 87' ' ' ARG . 16.1 mtp-105 -46.82 -39.15 11.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 110.341 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -66.65 -35.69 80.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 109.259 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . 0.436 ' N ' ' O ' ' A' ' 86' ' ' CYS . 14.6 t -71.96 -57.65 4.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.138 . . . . 0.0 108.305 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 30.3 mmm -57.72 -24.69 58.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 111.025 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 59.5 tttt -59.75 -43.45 94.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.291 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.9 m -96.0 -51.44 4.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 110.428 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 2.7 m-80 -49.32 -54.98 14.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -113.98 87.33 2.6 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.547 1.154 . . . . 0.0 108.297 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 6.7 mttp . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.324 179.964 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.419 HG13 ' N ' ' A' ' 8' ' ' ASP . 79.6 t . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' ASP . . . . . 0.445 ' O ' ' N ' ' A' ' 10' ' ' LYS . 1.8 p-10 -126.21 -45.68 1.68 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 59.0 m 70.46 -65.15 0.34 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 108.295 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 8' ' ' ASP . 2.5 tmtt? -41.07 -59.13 1.56 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.558 1.161 . . . . 0.0 109.281 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . 0.402 ' O ' ' OG1' ' A' ' 14' ' ' THR . . . -67.67 -57.8 8.51 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.523 1.139 . . . . 0.0 110.965 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.7 mm-40 -43.34 -35.4 1.51 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 0.767 . . . . 0.0 110.314 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . 0.4 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 87.1 m -79.84 63.61 4.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 108.26 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.439 ' O ' ' N ' ' A' ' 18' ' ' GLU . 4.1 m -97.05 -39.24 9.43 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.578 1.174 . . . . 0.0 110.398 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.586 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -68.07 -46.2 41.19 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 110.377 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . 0.586 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -74.99 -15.89 20.53 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.485 1.782 . . . . 0.0 110.999 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' CYS . . . . . 0.4 ' SG ' ' O ' ' A' ' 13' ' ' CYS . 14.1 m -118.89 19.4 13.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 108.29 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.483 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.6 OUTLIER -72.01 -56.54 4.46 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.298 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' PRO . . . . . 0.483 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -75.0 -25.66 11.66 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.512 1.796 . . . . 0.0 111.018 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -71.17 -58.26 3.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.103 . . . . 0.0 109.317 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 18.6 m -53.1 -50.3 64.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 110.433 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.01 -44.72 51.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -56.2 -58.07 9.54 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.506 1.129 . . . . 0.0 108.27 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.42 -49.31 64.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -52.74 -67.84 0.22 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 110.318 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.41 ' C ' ' O ' ' A' ' 25' ' ' GLU . 4.6 tmtt? -39.56 -39.83 0.78 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 0.0 109.277 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 60.1 m -67.67 -65.84 0.64 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 108.278 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -40.82 -50.25 3.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.327 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 44.5 mm-40 -51.77 -55.99 16.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.562 1.164 . . . . 0.0 110.278 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.45 -27.9 69.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 110.018 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 70.8 m -106.64 53.79 0.69 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 108.307 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -80.27 -52.54 7.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 110.278 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 23.1 p -120.83 58.32 0.95 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.14 . . . . 0.0 110.377 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -102.14 151.72 21.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 109.984 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -44.57 -66.94 0.33 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 109.279 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 80.1 m-20 -111.13 95.31 5.46 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.434 1.084 . . . . 0.0 109.335 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.13 -52.19 66.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.422 1.076 . . . . 0.0 109.341 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.45 -58.18 4.48 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 76.2 m -58.34 -53.84 53.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.118 . . . . 0.0 110.372 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 6.4 t -43.65 -62.75 1.0 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.145 . . . . 0.0 108.323 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' ARG . . . . . 0.428 ' O ' ' N ' ' A' ' 45' ' ' LYS . 0.0 OUTLIER -55.05 -48.46 73.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 110.306 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -49.4 -52.5 28.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 110.325 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 2.2 m-20 -59.21 -46.25 88.95 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.426 1.079 . . . . 0.0 109.278 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 7.7 t -62.61 -26.56 68.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 108.288 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . 0.428 ' N ' ' O ' ' A' ' 41' ' ' ARG . 0.0 OUTLIER -68.08 -35.5 78.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 109.298 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 6.5 mmtm -92.22 -7.46 48.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -65.17 -59.78 3.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.557 1.161 . . . . 0.0 109.282 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 17.9 t0 -160.87 51.3 0.27 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.7 m -150.82 27.35 0.72 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 108.313 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.532 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.4 OUTLIER -78.02 -49.78 1.92 Allowed Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 110.345 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.532 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -74.99 -27.43 10.04 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.501 1.79 . . . . 0.0 110.972 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 45.3 mt-30 -72.43 -53.25 12.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 110.317 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 10.1 t70 -54.7 -31.51 58.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . 0.401 ' O ' ' C ' ' A' ' 55' ' ' VAL . 12.7 mtpt -68.7 -58.7 3.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.401 ' C ' ' O ' ' A' ' 54' ' ' LYS . 91.6 t -40.56 -61.93 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' CYS . . . . . 0.4 ' C ' ' O ' ' A' ' 55' ' ' VAL . 9.2 t -41.52 -51.75 3.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 108.266 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.419 ' O ' ' N ' ' A' ' 61' ' ' MET . 1.4 t70 -49.77 -54.74 17.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.555 1.159 . . . . 0.0 109.291 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . 0.424 ' O ' ' N ' ' A' ' 62' ' ' LYS . . . -45.41 -52.67 9.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 13.3 t -53.17 -61.41 2.32 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.574 1.171 . . . . 0.0 108.329 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 14.4 mtt85 -52.66 -28.51 21.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 110.274 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.419 ' N ' ' O ' ' A' ' 57' ' ' ASP . 1.1 ttp -80.04 -34.62 38.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.145 . . . . 0.0 110.993 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 62' ' ' LYS . . . . . 0.424 ' N ' ' O ' ' A' ' 58' ' ' ALA . 0.8 OUTLIER -74.42 -62.85 1.38 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 38.1 t -44.39 -39.32 4.58 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.5 1.125 . . . . 0.0 108.278 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . 0.483 ' CD2' ' C ' ' A' ' 64' ' ' HIS . 0.2 OUTLIER -53.76 -54.42 38.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.607 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -72.07 -47.15 53.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -50.94 -59.85 3.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.94 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 10.8 t -46.84 -48.39 20.95 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 108.259 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . 0.459 ' HD2' ' CB ' ' A' ' 76' ' ' CYS . 26.0 ttp180 -56.61 -47.7 79.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.547 1.154 . . . . 0.0 110.274 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -79.4 4.41 15.48 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.517 1.136 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -95.66 -46.86 6.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.145 . . . . 0.0 109.318 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 71' ' ' ASN . . . . . 0.477 ' O ' ' N ' ' A' ' 73' ' ' ALA . 6.5 m-80 -122.91 -68.41 0.89 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 72' ' ' CYS . . . . . 0.449 ' C ' ' O ' ' A' ' 68' ' ' ARG . 20.7 m -68.2 68.15 0.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.108 . . . . 0.0 108.293 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . 0.477 ' N ' ' O ' ' A' ' 71' ' ' ASN . . . -97.49 -14.58 21.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 109.313 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 22.8 t -107.91 -47.68 3.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 0.0 110.02 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 39.6 mm-40 -52.39 -27.97 17.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.125 . . . . 0.0 110.316 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 76' ' ' CYS . . . . . 0.459 ' CB ' ' HD2' ' A' ' 68' ' ' ARG . 5.8 m -113.01 99.34 48.39 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.148 . . . . 0.0 108.27 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -173.79 1.69 Allowed 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.494 1.786 . . . . 0.0 111.058 179.93 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.81 131.7 37.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 1.1 t60 77.3 60.28 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 0.0 109.623 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 2.3 mp0 -149.84 110.25 4.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 110.283 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . 0.453 ' O ' ' CB ' ' A' ' 82' ' ' LYS . 4.6 p80 -46.88 -40.03 13.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 109.624 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . 0.453 ' CB ' ' O ' ' A' ' 81' ' ' HIS . 7.7 mttt 166.18 101.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.332 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -77.39 141.43 39.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 110.004 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -44.54 -54.97 5.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -54.17 -42.99 70.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.145 . . . . 0.0 110.385 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 18.9 t -59.86 -68.58 0.27 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 108.334 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 61.8 mtp180 -39.11 -39.02 0.53 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 0.0 110.276 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 88' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 92' ' ' THR . . . -67.47 -54.92 16.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.269 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 48.9 t -47.32 -39.08 14.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 108.325 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 28.3 mtp -69.4 -62.9 1.19 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 111.039 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 35.5 tttt -55.56 -20.12 12.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 0.0 109.253 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 92' ' ' THR . . . . . 0.448 ' N ' ' O ' ' A' ' 88' ' ' ALA . 22.2 m -71.46 -56.85 5.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 110.43 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 1.2 p30 -131.17 -56.13 1.03 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.321 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -70.64 70.16 0.45 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 108.329 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 30.8 tttt . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.439 1.087 . . . . 0.0 109.321 -179.999 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 9.2 t . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 10' ' ' LYS . 0.7 OUTLIER -105.25 -37.19 6.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.278 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.451 ' O ' ' N ' ' A' ' 13' ' ' CYS . 66.7 m 70.6 -61.75 0.46 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.562 1.164 . . . . 0.0 108.265 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 8' ' ' ASP . 0.1 OUTLIER -39.02 -77.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.562 1.163 . . . . 0.0 109.297 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -46.54 -53.98 9.3 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.516 1.135 . . . . 0.0 111.02 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 6.3 mm-40 -53.02 -21.69 4.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 0.75 . . . . 0.0 110.35 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . 0.451 ' N ' ' O ' ' A' ' 9' ' ' CYS . 89.4 m -97.96 60.53 1.48 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 108.306 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.429 ' O ' ' N ' ' A' ' 18' ' ' GLU . 3.1 m -108.46 -43.16 4.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.455 1.097 . . . . 0.0 110.372 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.578 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -68.04 -47.14 41.54 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 110.387 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . 0.578 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.4 Cg_endo -75.02 -10.05 21.01 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.455 1.766 . . . . 0.0 110.997 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 38.8 m -124.68 20.02 8.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 108.312 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.487 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 1.0 OUTLIER -69.7 -56.61 7.61 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.488 1.117 . . . . 0.0 110.289 -179.971 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' PRO . . . . . 0.487 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.96 -30.83 6.81 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.499 1.789 . . . . 0.0 111.008 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.486 ' CD1' ' N ' ' A' ' 21' ' ' THR . 0.1 OUTLIER -66.67 -55.95 12.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.329 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' THR . . . . . 0.486 ' N ' ' CD1' ' A' ' 20' ' ' LEU . 54.7 m -53.39 -52.46 59.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.144 . . . . 0.0 110.366 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.61 -47.34 49.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.128 . . . . 0.0 109.353 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.9 t -52.59 -55.19 24.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 108.348 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 10.4 mtpt -59.94 -53.2 60.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.438 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -51.54 -65.53 0.54 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 110.308 179.995 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.416 ' C ' ' O ' ' A' ' 25' ' ' GLU . 4.2 tmtt? -39.49 -45.46 1.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.27 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 54.7 m -67.65 -49.2 64.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 108.299 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.438 ' N ' ' O ' ' A' ' 25' ' ' GLU . . . -52.11 -39.95 60.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.313 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 29.6 mm-40 -67.8 -56.42 9.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 110.292 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -55.94 -23.13 30.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.966 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.8 m -122.05 66.15 0.92 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 108.289 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -87.76 -49.52 7.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 110.263 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 11.2 t -121.13 47.39 1.84 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 110.398 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -92.52 149.14 21.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.017 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -47.19 -65.73 0.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.532 1.145 . . . . 0.0 109.304 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -100.09 77.57 2.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 109.315 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.2 tttm -64.26 -64.36 0.9 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 14.4 tptt -41.52 -57.32 2.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.092 . . . . 0.0 109.298 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 47.2 m -53.36 -56.74 14.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 0.0 110.434 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 29.8 t -49.73 -65.11 0.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 108.28 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 41.9 mtp180 -46.35 -35.77 5.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 110.268 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.84 -49.13 41.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 110.294 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . 0.415 ' O ' ' N ' ' A' ' 47' ' ' ALA . 1.2 t-20 -53.6 -32.56 51.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 109.293 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' CYS . . . . . 0.537 ' SG ' ' SG ' ' A' ' 49' ' ' CYS . 45.2 t -42.41 -42.19 3.14 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.514 1.134 . . . . 0.0 108.248 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.76 -52.63 64.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.545 1.153 . . . . 0.0 109.335 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 29.5 mmtm -72.41 -8.54 55.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.322 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.415 ' N ' ' O ' ' A' ' 43' ' ' ASN . . . -77.64 -61.01 2.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.13 . . . . 0.0 109.316 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 5.4 t70 -175.53 49.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.09 . . . . 0.0 109.304 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.537 ' SG ' ' SG ' ' A' ' 44' ' ' CYS . 1.7 m -148.01 28.19 0.93 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 108.308 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.54 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 2.3 mm-40 -76.85 -48.84 2.68 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 110.291 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.54 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -75.03 -29.22 8.41 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.455 1.766 . . . . 0.0 111.018 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 62.2 mt-30 -70.5 -52.04 24.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 110.283 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . 0.476 ' HA ' ' CD2' ' A' ' 20' ' ' LEU . 8.3 t70 -56.51 -36.39 69.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 1.3 mttm -62.28 -57.43 11.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.313 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 10.5 t -47.1 -45.61 8.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.141 . . . . 0.0 109.269 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' CYS . . . . . . . . . . . . . 45.9 t -60.09 -53.96 51.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.561 1.163 . . . . 0.0 108.33 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -48.36 -41.02 27.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.946 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -54.41 -46.82 73.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 38.0 t -56.05 -55.2 35.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 108.332 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 60' ' ' ARG . . . . . 0.422 ' NH2' ' HE2' ' A' ' 10' ' ' LYS . 13.8 mtt180 -60.13 -21.01 61.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.293 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.5 ttp -87.05 -35.86 18.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 111.032 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.26 -54.23 8.13 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 5.9 t -43.83 -57.45 3.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.098 . . . . 0.0 108.302 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.1 t-80 -39.62 -59.8 1.07 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.597 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.435 ' O ' ' N ' ' A' ' 68' ' ' ARG . 0.1 OUTLIER -61.89 -49.09 77.61 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -47.98 -42.88 28.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 109.277 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 19.7 t -69.47 -32.96 72.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 108.263 -179.952 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . 0.435 ' N ' ' O ' ' A' ' 65' ' ' LYS . 0.9 OUTLIER -65.15 -29.94 70.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.289 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -95.22 -37.7 10.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.314 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -68.27 -89.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.133 . . . . 0.0 109.339 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 10.4 m-80 -54.36 -67.23 0.28 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.295 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 55.8 m -76.03 161.53 28.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 0.0 108.314 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -177.6 -39.95 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.482 1.114 . . . . 0.0 109.308 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -106.11 -13.19 15.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 110.062 179.933 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -84.32 -21.15 31.09 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.5 1.125 . . . . 0.0 110.313 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 4.8 m -122.01 96.69 46.53 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 108.31 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -173.39 1.55 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.478 1.778 . . . . 0.0 110.984 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 9.6 tptt -85.78 135.15 33.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.298 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . 0.4 ' O ' ' CB ' ' A' ' 80' ' ' GLU . 0.5 OUTLIER 58.12 103.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 0.0 109.581 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . 0.4 ' CB ' ' O ' ' A' ' 79' ' ' HIS . 0.0 OUTLIER 167.1 -30.75 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.296 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 23.2 m-70 77.93 -146.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.553 1.158 . . . . 0.0 109.636 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.12 84.95 0.35 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.343 179.929 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.411 ' N ' ' HB3' ' A' ' 86' ' ' CYS . 0.1 OUTLIER -68.0 160.58 28.43 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.124 . . . . 0.0 110.01 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -53.31 -63.01 1.29 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 109.28 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 1.3 t -62.84 -19.97 64.61 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.488 1.118 . . . . 0.0 110.398 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.411 ' HB3' ' N ' ' A' ' 83' ' ' SER . 53.5 t -74.9 -62.75 1.44 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 108.279 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . 0.431 ' O ' ' CB ' ' A' ' 91' ' ' LYS . 70.7 mtp180 -47.46 -37.31 11.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.259 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -67.41 -43.07 82.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 17.1 t -64.62 -54.24 34.97 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 108.307 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 84.3 mtp -64.43 -27.89 69.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 110.97 -179.954 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . 0.431 ' CB ' ' O ' ' A' ' 87' ' ' ARG . 5.7 tttt -57.27 -55.21 37.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.282 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 16.2 m -78.22 -58.67 3.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.386 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 41.8 m-80 -56.57 -69.5 0.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 109.308 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 4.4 m -76.54 70.03 3.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 108.325 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.322 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 73.9 t . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' ASP . . . . . 0.459 ' O ' ' N ' ' A' ' 10' ' ' LYS . 23.9 t0 -115.18 -40.51 3.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.302 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.401 ' O ' ' C ' ' A' ' 10' ' ' LYS . 1.6 m 66.99 -73.49 0.08 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 108.283 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 8' ' ' ASP . 0.4 OUTLIER -39.86 -49.34 2.39 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.29 -179.971 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -69.68 -54.18 13.4 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.504 1.128 . . . . 0.0 111.016 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -49.42 -25.85 2.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 0.748 . . . . 0.0 110.26 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . 0.401 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 91.9 m -90.68 59.15 4.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 108.3 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.4 m -94.54 -34.76 12.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.161 . . . . 0.0 110.38 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.577 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -70.02 -46.68 22.69 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 110.374 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . 0.577 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.02 -22.83 14.37 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.476 1.777 . . . . 0.0 110.984 -179.938 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 13' ' ' CYS . 6.9 m -112.92 24.99 11.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.442 1.089 . . . . 0.0 108.281 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.512 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.1 OUTLIER -77.55 -51.01 1.95 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 110.317 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' PRO . . . . . 0.512 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -75.02 -35.46 3.11 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.456 1.766 . . . . 0.0 110.974 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.443 ' O ' ' N ' ' A' ' 23' ' ' CYS . 2.0 tp -60.54 -63.2 1.38 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.446 1.091 . . . . 0.0 109.299 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 5.3 m -43.33 -55.06 4.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 110.397 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.04 -35.04 32.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.443 ' N ' ' O ' ' A' ' 20' ' ' LEU . 1.8 t -67.65 -56.26 10.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 1.124 . . . . 0.0 108.297 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -52.8 -47.65 67.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.287 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.406 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.4 OUTLIER -55.81 -68.78 0.17 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 110.321 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.3 OUTLIER -39.94 -40.33 1.0 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 0.0 109.333 179.957 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . 0.405 ' O ' ' C ' ' A' ' 28' ' ' ALA . 86.3 m -67.07 -60.41 2.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 108.342 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.405 ' C ' ' O ' ' A' ' 27' ' ' CYS . . . -40.21 -55.6 2.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 109.286 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 12.6 mm-40 -50.49 -52.77 35.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.322 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.38 -30.44 71.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.03 179.943 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 70.1 m -96.87 47.0 1.04 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 108.352 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -74.89 -46.83 33.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.143 . . . . 0.0 110.324 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 11.1 p -109.47 38.55 2.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.13 . . . . 0.0 110.389 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 93.4 p -78.16 143.79 36.93 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.505 1.128 . . . . 0.0 110.011 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -64.8 -39.23 93.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -135.87 84.31 2.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.307 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 21.7 mtpt -40.77 -54.04 2.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.279 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -45.03 -61.17 1.73 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 109.266 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 19.5 m -53.81 -60.54 3.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 110.377 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 12.9 t -44.96 -66.71 0.36 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 108.289 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -42.43 -57.27 2.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 110.307 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.66 -53.97 33.03 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.481 1.113 . . . . 0.0 110.25 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 20.6 m-20 -54.23 -45.95 72.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 10.9 t -63.59 -32.12 73.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 108.291 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -62.9 -21.51 66.07 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 11.0 tppt? -91.0 -24.32 20.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -49.28 -60.94 2.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.273 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 19.7 t0 -162.9 49.71 0.16 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.542 1.151 . . . . 0.0 109.286 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.7 m -137.9 20.68 2.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 108.327 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.527 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.7 OUTLIER -78.11 -50.28 1.81 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.12 . . . . 0.0 110.314 180.0 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.527 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -75.02 -23.39 13.8 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.48 1.779 . . . . 0.0 110.975 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 57.4 mt-30 -76.77 -50.25 13.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 110.286 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 31.2 t0 -59.72 -35.49 74.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.46 1.1 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 19.8 mttt -62.7 -58.08 8.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.569 1.168 . . . . 0.0 109.307 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 79.8 t -48.54 -38.79 9.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.252 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' CYS . . . . . 0.449 ' SG ' ' CZ ' ' A' ' 60' ' ' ARG . 26.8 t -71.49 -57.99 3.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 108.323 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -40.65 -44.49 2.15 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.145 . . . . 0.0 109.281 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -55.7 -61.44 2.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.4 ' SG ' ' CG ' ' A' ' 16' ' ' PRO . 48.6 t -46.16 -57.85 4.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 108.292 179.944 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 60' ' ' ARG . . . . . 0.449 ' CZ ' ' SG ' ' A' ' 56' ' ' CYS . 15.9 mtt85 -55.02 -38.92 68.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.436 1.085 . . . . 0.0 110.327 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.1 ttp -67.18 -53.77 27.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 110.97 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 1.6 mptt -61.65 -50.78 71.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 1.15 . . . . 0.0 109.282 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 63' ' ' CYS . . . . . 0.413 ' O ' ' N ' ' A' ' 67' ' ' CYS . 5.2 t -50.6 -43.69 56.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 108.304 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -47.04 -50.05 20.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 0.0 109.616 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.454 ' O ' ' N ' ' A' ' 68' ' ' ARG . 1.4 ttpp -77.98 -50.74 11.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -47.35 -33.96 6.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 67' ' ' CYS . . . . . 0.413 ' N ' ' O ' ' A' ' 63' ' ' CYS . 1.8 t -78.69 -37.16 42.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.114 . . . . 0.0 108.306 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . 0.454 ' N ' ' O ' ' A' ' 65' ' ' LYS . 0.0 OUTLIER -59.8 -46.5 89.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.107 . . . . 0.0 110.29 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -74.29 -10.14 59.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 109.252 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -71.26 -67.18 0.53 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 0.0 109.286 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 71' ' ' ASN . . . . . 0.406 ' ND2' ' HB2' ' A' ' 93' ' ' ASN . 40.7 m-80 -100.42 -63.86 1.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 71.1 m -55.62 173.73 0.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 108.315 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . 175.19 -50.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 109.284 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -96.32 -40.57 9.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 109.99 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 18.6 mp0 -51.26 -21.47 2.13 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 110.286 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 2.5 m -126.35 102.35 26.89 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 108.307 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -171.37 0.96 Allowed 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.46 1.768 . . . . 0.0 111.009 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.33 -44.65 68.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.35 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -92.24 -176.75 4.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 109.608 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER 63.71 126.69 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 110.265 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . 0.415 ' H ' ' CD2' ' A' ' 81' ' ' HIS . 3.1 p80 -105.6 -37.44 6.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.532 1.145 . . . . 0.0 109.648 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.76 60.9 1.69 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.333 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 7.6 t -66.21 150.6 48.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.978 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -47.6 -47.08 28.92 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.545 1.153 . . . . 0.0 109.31 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 85' ' ' THR . . . . . 0.401 ' CG2' ' N ' ' A' ' 86' ' ' CYS . 14.5 t -71.39 -47.66 54.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.403 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.411 ' O ' ' C ' ' A' ' 87' ' ' ARG . 20.0 t -54.76 -63.42 1.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 108.317 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . 0.411 ' C ' ' O ' ' A' ' 86' ' ' CYS . 46.3 mtp180 -38.21 -35.84 0.19 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 88' ' ' ALA . . . . . 0.427 ' O ' ' N ' ' A' ' 91' ' ' LYS . . . -75.28 -63.32 1.3 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . 0.449 ' O ' ' ND2' ' A' ' 93' ' ' ASN . 11.8 t -45.06 -52.51 8.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 108.293 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 90' ' ' MET . . . . . 0.455 ' O ' ' N ' ' A' ' 94' ' ' CYS . 52.4 mmm -49.82 -33.6 17.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.424 1.077 . . . . 0.0 111.036 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . 0.427 ' N ' ' O ' ' A' ' 88' ' ' ALA . 0.0 OUTLIER -85.05 -46.38 11.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 92' ' ' THR . . . . . 0.419 ' N ' ' HD2' ' A' ' 91' ' ' LYS . 2.6 m -42.51 -28.02 0.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.417 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 93' ' ' ASN . . . . . 0.449 ' ND2' ' O ' ' A' ' 89' ' ' CYS . 0.4 OUTLIER -122.79 -57.21 1.73 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 94' ' ' CYS . . . . . 0.455 ' N ' ' O ' ' A' ' 90' ' ' MET . 0.9 OUTLIER -93.55 -143.55 0.23 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.522 1.139 . . . . 0.0 108.271 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 5.2 tttt . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 109.282 -179.986 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.26 -0.645 . . . . 0.0 109.26 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -105.52 172.16 6.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.245 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 62.5 m -145.76 -48.6 0.22 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 108.287 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.0 -64.31 0.81 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -58.31 -60.99 7.93 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.513 1.133 . . . . 0.0 110.993 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.2 mm100 -41.36 -32.44 0.31 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 0.768 . . . . 0.0 110.262 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 69.8 m -90.92 65.07 5.61 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.138 . . . . 0.0 108.29 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.448 ' O ' ' N ' ' A' ' 18' ' ' GLU . 3.1 m -108.14 -46.44 3.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.434 1.084 . . . . 0.0 110.408 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.583 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -65.35 -46.68 70.81 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.56 1.162 . . . . 0.0 110.39 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . 0.583 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -74.99 -7.77 19.48 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.535 1.808 . . . . 0.0 110.983 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 66.8 m -125.76 18.61 7.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 108.319 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.483 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.4 OUTLIER -69.86 -56.45 7.55 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.305 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' PRO . . . . . 0.483 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.95 -28.42 9.28 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.514 1.797 . . . . 0.0 110.988 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.41 ' C ' ' CD2' ' A' ' 20' ' ' LEU . 0.1 OUTLIER -69.04 -58.25 4.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.101 . . . . 0.0 109.267 -179.935 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 23.9 m -53.57 -51.46 62.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.391 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.91 -41.37 45.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.105 . . . . 0.0 109.279 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -59.64 -56.31 23.44 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 0.0 108.304 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 2.1 mttm -57.35 -46.74 83.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.284 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.416 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.2 OUTLIER -55.18 -67.27 0.29 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 110.308 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.416 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.44 -37.77 0.5 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 85.3 m -70.39 -58.95 3.17 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.473 1.108 . . . . 0.0 108.298 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -41.18 -50.37 3.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 27.6 mm-40 -53.3 -56.13 19.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.339 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.59 -31.63 70.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.006 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.405 ' O ' ' CG ' ' A' ' 37' ' ' LYS . 73.1 m -101.45 53.85 0.83 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 108.308 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -78.22 -64.86 1.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 110.324 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' THR . . . . . 0.413 ' O ' ' CG2' ' A' ' 33' ' ' THR . 12.0 t -101.64 50.95 0.84 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.474 1.108 . . . . 0.0 110.434 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -97.98 140.55 32.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.549 1.156 . . . . 0.0 110.036 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -42.08 -70.43 0.11 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.328 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 44.9 m-20 -105.74 92.19 4.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 109.311 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . 0.405 ' CG ' ' O ' ' A' ' 31' ' ' CYS . 0.0 OUTLIER -58.47 -48.86 79.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.428 1.08 . . . . 0.0 109.272 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -48.37 -62.03 1.7 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.107 . . . . 0.0 109.269 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 60.6 m -55.3 -53.19 59.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.418 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 6.3 t -43.92 -59.75 2.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 108.28 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' ARG . . . . . 0.45 ' O ' ' N ' ' A' ' 45' ' ' LYS . 10.8 mtm180 -55.32 -54.05 48.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 0.0 110.26 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -44.46 -56.95 3.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.11 . . . . 0.0 110.302 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 2.1 m-20 -55.87 -43.47 77.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.555 1.16 . . . . 0.0 109.306 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 5.1 t -65.76 -23.16 66.67 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.123 . . . . 0.0 108.276 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 41' ' ' ARG . 0.0 OUTLIER -71.82 -38.42 70.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 109.302 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -87.19 -11.34 50.15 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.535 1.147 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -60.88 -56.18 24.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.107 . . . . 0.0 109.298 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 8.1 t0 -161.63 47.44 0.19 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.096 . . . . 0.0 109.332 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -149.81 32.83 0.69 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.519 1.137 . . . . 0.0 108.283 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.555 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 1.1 mt-10 -78.07 -48.68 2.03 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 110.311 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.555 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.98 -31.54 6.16 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.491 1.785 . . . . 0.0 111.013 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 56.3 mt-30 -68.39 -53.84 21.19 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.464 1.102 . . . . 0.0 110.302 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -54.08 -35.48 62.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.27 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -66.0 -61.53 1.99 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.354 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 39.9 t -42.16 -51.29 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.29 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' CYS . . . . . . . . . . . . . 16.4 t -51.34 -62.52 1.57 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 108.306 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -41.02 -49.67 3.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 109.297 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . 0.432 ' O ' ' N ' ' A' ' 62' ' ' LYS . . . -46.34 -52.88 11.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.273 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 45.6 t -51.93 -61.84 2.01 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 0.0 108.268 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 1.5 mtm105 -52.0 -31.61 30.29 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 110.326 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.6 ttp -76.71 -34.49 58.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.988 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 62' ' ' LYS . . . . . 0.432 ' N ' ' O ' ' A' ' 58' ' ' ALA . 0.1 OUTLIER -76.91 -56.71 4.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.298 -179.993 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 25.3 t -41.85 -56.8 2.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 108.3 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.6 t60 -41.94 -68.96 0.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.622 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 18.4 mtmt -52.71 -52.9 54.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.257 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 66' ' ' ALA . . . . . 0.407 ' O ' ' N ' ' A' ' 70' ' ' ALA . . . -44.39 -58.8 2.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.92 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 67' ' ' CYS . . . . . 0.4 ' O ' ' N ' ' A' ' 70' ' ' ALA . 3.9 t -45.02 -54.68 6.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 108.323 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 21.0 ttp180 -45.34 -33.26 2.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 110.27 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . 0.4 ' N ' ' O ' ' A' ' 66' ' ' ALA . . . -89.83 -32.63 16.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.407 ' N ' ' O ' ' A' ' 66' ' ' ALA . . . -72.92 -84.69 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -58.63 -70.71 0.14 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.349 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 63.9 m -67.27 164.74 17.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 108.275 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -171.9 -58.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 1.137 . . . . 0.0 109.27 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -79.57 -33.84 41.39 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 0.0 109.957 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.0 mp0 -69.56 -13.99 62.61 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.133 . . . . 0.0 110.305 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -143.77 99.89 5.13 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 108.3 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -70.0 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.481 1.78 . . . . 0.0 110.995 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 50.4 tptt -157.75 -57.85 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . 0.444 ' O ' ' N ' ' A' ' 81' ' ' HIS . 0.5 OUTLIER -73.69 -178.13 3.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 109.632 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . 0.432 ' HB2' ' O ' ' A' ' 79' ' ' HIS . 4.5 mm-40 68.68 -59.0 0.47 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 110.295 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . 0.444 ' N ' ' O ' ' A' ' 79' ' ' HIS . 15.3 m-70 73.36 -59.34 0.57 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.458 1.099 . . . . 0.0 109.622 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.0 53.52 0.69 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.305 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 5.3 t -68.15 160.04 29.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 109.958 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -48.96 -58.59 4.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 7.1 t -62.05 -44.81 95.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.48 1.113 . . . . 0.0 110.393 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.4 ' O ' ' N ' ' A' ' 89' ' ' CYS . 29.9 t -53.91 -66.56 0.37 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 108.278 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . 0.449 ' O ' ' N ' ' A' ' 91' ' ' LYS . 46.1 mtp180 -45.5 -43.93 12.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.123 . . . . 0.0 110.284 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -62.07 -39.28 91.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.272 -179.954 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . 0.401 ' SG ' ' ND2' ' A' ' 93' ' ' ASN . 21.1 t -70.83 -56.7 5.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 108.283 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 68.1 mtp -59.2 -27.84 66.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 111.023 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . 0.449 ' N ' ' O ' ' A' ' 87' ' ' ARG . 0.0 OUTLIER -50.04 -47.88 53.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.348 179.975 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.0 m -100.54 -58.55 1.88 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 0.0 110.422 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 93' ' ' ASN . . . . . 0.401 ' ND2' ' SG ' ' A' ' 89' ' ' CYS . 26.4 m-80 -44.69 -54.84 5.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 109.349 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 61.4 m -96.14 79.04 3.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 108.247 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.151 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 48.1 t . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 22.5 m-20 59.95 154.38 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.134 . . . . 0.0 109.281 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 32.4 m -138.37 -52.08 0.59 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.457 1.098 . . . . 0.0 108.309 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 1.3 tttp -45.09 -70.09 0.11 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.118 . . . . 0.0 109.313 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -48.78 -62.57 4.43 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.537 1.148 . . . . 0.0 110.988 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 3.7 mm100 -41.29 -37.93 1.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.551 0.795 . . . . 0.0 110.328 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . 0.401 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 84.7 m -84.35 61.23 6.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 108.289 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.5 m -94.62 -33.39 13.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 110.371 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.585 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -72.93 -46.48 8.6 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.574 1.172 . . . . 0.0 110.377 -179.958 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . 0.585 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -74.96 -17.92 19.25 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.513 1.796 . . . . 0.0 111.031 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 13' ' ' CYS . 8.6 m -117.36 23.01 12.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 108.302 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.508 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.3 OUTLIER -76.66 -51.5 2.34 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 110.261 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' PRO . . . . . 0.508 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -75.01 -36.04 2.78 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.503 1.791 . . . . 0.0 110.973 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.462 HD23 ' CB ' ' A' ' 56' ' ' CYS . 1.9 tp -60.08 -65.39 0.69 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.088 . . . . 0.0 109.327 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.3 m -41.07 -59.81 1.38 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 110.36 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.43 -39.29 47.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.317 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.415 ' N ' ' O ' ' A' ' 20' ' ' LEU . 1.8 t -54.34 -58.35 7.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 108.285 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 9.1 mtpp -59.55 -53.5 57.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.343 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.413 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -49.02 -64.59 0.76 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.508 1.13 . . . . 0.0 110.264 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.413 ' C ' ' O ' ' A' ' 25' ' ' GLU . 10.3 tttt -39.41 -41.66 0.98 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.293 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . 0.405 ' O ' ' N ' ' A' ' 30' ' ' SER . 2.9 m -72.51 -56.42 5.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 108.294 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -42.94 -47.94 5.79 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 23.4 mm-40 -63.69 -39.71 94.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' SER . . . . . 0.405 ' N ' ' O ' ' A' ' 27' ' ' CYS . 0.2 OUTLIER -90.79 23.02 3.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 0.0 110.005 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.49 ' O ' ' CB ' ' A' ' 37' ' ' LYS . 2.3 m -161.01 35.58 0.15 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 108.315 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -82.65 -62.47 1.6 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.294 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 58.0 p -49.36 -26.89 3.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 110.426 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -46.36 139.02 5.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.159 . . . . 0.0 110.081 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -60.72 -44.3 96.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 109.336 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -116.59 56.46 0.79 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.316 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . 0.49 ' CB ' ' O ' ' A' ' 31' ' ' CYS . 0.3 OUTLIER -41.39 -35.74 0.72 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.13 . . . . 0.0 109.265 -179.953 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -50.04 -63.54 1.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' THR . . . . . 0.406 ' O ' ' N ' ' A' ' 43' ' ' ASN . 25.7 m -39.69 -57.76 1.46 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 110.406 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.447 ' O ' ' N ' ' A' ' 43' ' ' ASN . 38.9 t -56.97 -64.23 0.95 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 108.299 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 69.3 mtp180 -41.2 -46.42 3.1 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.139 . . . . 0.0 110.351 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 86.2 mtm180 -69.93 -36.75 75.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.292 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . 0.447 ' N ' ' O ' ' A' ' 40' ' ' CYS . 0.8 OUTLIER -66.88 -22.84 65.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.156 . . . . 0.0 109.265 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 12.3 t -62.72 -30.48 71.45 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 108.32 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -61.48 -33.33 73.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.326 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 20.7 mmtm -95.47 -13.61 24.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.103 . . . . 0.0 109.256 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -61.54 -60.88 3.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.341 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -172.95 47.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 109.296 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 2.4 m -137.02 18.06 3.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 108.321 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.541 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.4 OUTLIER -62.91 -49.49 81.62 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 110.335 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.541 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.4 Cg_endo -74.99 -35.58 3.07 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.512 1.796 . . . . 0.0 111.027 179.941 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 76.0 mt-30 -64.71 -51.03 64.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 110.263 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.5 t70 -56.97 -39.25 74.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 21.5 mttm -60.38 -61.8 2.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 71.4 t -40.87 -32.4 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.306 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' CYS . . . . . 0.462 ' CB ' HD23 ' A' ' 20' ' ' LEU . 15.9 t -78.39 -54.32 6.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.397 1.061 . . . . 0.0 108.279 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -42.44 -58.98 2.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -40.42 -60.54 1.08 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 42.0 t -45.08 -57.23 4.02 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.53 1.144 . . . . 0.0 108.322 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 60' ' ' ARG . . . . . 0.446 ' NH1' ' HB3' ' A' ' 60' ' ' ARG . 7.6 mtp-105 -55.46 -39.47 70.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.125 . . . . 0.0 110.275 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -66.68 -47.99 70.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.982 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.65 -55.98 14.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 0.0 109.316 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 63' ' ' CYS . . . . . 0.406 ' O ' ' C ' ' A' ' 64' ' ' HIS . 37.9 t -42.74 -59.27 2.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 108.293 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . 0.406 ' C ' ' O ' ' A' ' 63' ' ' CYS . 0.5 OUTLIER -39.65 -54.28 2.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.58 1.175 . . . . 0.0 109.583 -179.98 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 13.6 ttpt -65.57 -44.84 85.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.557 1.161 . . . . 0.0 109.309 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -53.41 -59.81 4.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 0.0 109.28 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 42.5 t -49.02 -47.32 44.62 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 0.0 108.283 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . 0.402 ' O ' ' O ' ' A' ' 72' ' ' CYS . 0.0 OUTLIER -57.05 -45.57 83.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 110.319 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -80.81 3.43 22.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 109.293 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -95.53 -57.05 2.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.273 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 71' ' ' ASN . . . . . 0.417 ' O ' ' N ' ' A' ' 73' ' ' ALA . 0.8 OUTLIER -102.41 -62.97 1.2 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 0.0 109.351 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 72' ' ' CYS . . . . . 0.402 ' O ' ' O ' ' A' ' 68' ' ' ARG . 5.4 m -70.6 62.9 0.26 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 108.271 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . 0.417 ' N ' ' O ' ' A' ' 71' ' ' ASN . . . -80.33 -41.86 24.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -92.14 -43.98 9.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.97 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.9 mp0 -49.24 -29.39 5.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 110.314 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 3.6 m -115.73 102.24 54.13 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 108.32 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -177.41 3.43 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.48 1.779 . . . . 0.0 110.981 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 13.5 tttp -78.33 -60.48 2.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 1.3 t-80 -43.31 -71.12 0.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 0.0 109.584 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.12 -177.22 1.63 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.325 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 62.2 m-70 -152.06 -47.71 0.11 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.121 . . . . 0.0 109.622 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.92 72.53 0.78 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.132 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 22.3 p -91.46 157.03 17.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 109.994 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 -56.1 -41.44 75.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.318 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 2.0 t -67.97 -39.64 83.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 110.377 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 48.9 t -66.92 -59.44 3.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 108.315 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 33.2 mtp85 -43.43 -53.85 5.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 110.283 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 88' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 92' ' ' THR . . . -58.69 -45.85 88.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.268 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 54.0 t -55.22 -47.49 75.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 108.327 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 24.3 mtp -67.7 -36.4 80.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 110.974 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 35.7 tttt -76.05 -16.65 59.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.251 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 92' ' ' THR . . . . . 0.446 ' N ' ' O ' ' A' ' 88' ' ' ALA . 50.0 m -81.52 -58.34 3.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 0.0 110.383 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -155.54 80.16 1.03 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 109.321 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 94' ' ' CYS . . . . . 0.403 ' SG ' ' OD1' ' A' ' 71' ' ' ASN . 0.0 OUTLIER 173.26 75.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 108.32 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.323 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 47.2 t . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' ASP . . . . . 0.467 ' O ' ' N ' ' A' ' 10' ' ' LYS . 0.5 OUTLIER -64.56 -41.6 96.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.352 179.952 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.44 ' O ' ' N ' ' A' ' 13' ' ' CYS . 15.0 m 66.31 -74.17 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 108.286 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 0.467 ' N ' ' O ' ' A' ' 8' ' ' ASP . 11.5 tttt -39.1 -58.14 1.19 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.305 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -66.62 -50.02 51.65 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.512 1.133 . . . . 0.0 111.006 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.5 mm-40 -53.3 -22.49 7.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 0.763 . . . . 0.0 110.279 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . 0.44 ' N ' ' O ' ' A' ' 9' ' ' CYS . 79.3 m -90.87 61.49 4.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 108.288 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 2.3 m -94.21 -37.95 11.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 110.434 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.577 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -67.56 -46.21 47.04 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.128 . . . . 0.0 110.381 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . 0.577 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -74.98 -22.1 15.21 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.522 1.801 . . . . 0.0 110.997 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 6.8 m -114.84 30.49 7.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.105 . . . . 0.0 108.283 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.501 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.3 OUTLIER -77.72 -51.31 1.83 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 110.302 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' PRO . . . . . 0.501 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -75.02 -36.31 2.61 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.486 1.782 . . . . 0.0 110.976 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.402 ' O ' ' CB ' ' A' ' 23' ' ' CYS . 2.6 tp -57.87 -59.75 4.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.445 1.091 . . . . 0.0 109.31 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.8 m -46.81 -62.3 1.45 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.442 1.089 . . . . 0.0 110.4 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.98 -25.87 3.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.297 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.402 ' CB ' ' O ' ' A' ' 20' ' ' LEU . 2.0 t -71.79 -50.62 28.23 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.438 1.086 . . . . 0.0 108.345 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 6.2 mtpm? -54.55 -49.91 69.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.288 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.406 ' O ' ' C ' ' A' ' 26' ' ' LYS . 2.0 mm-40 -52.89 -68.86 0.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 110.299 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.1 OUTLIER -39.81 -38.73 0.7 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 0.0 109.317 179.959 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 1.8 m -69.47 -58.26 4.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 108.298 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -40.17 -43.33 1.63 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.149 . . . . 0.0 109.295 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 43.8 mm-40 -64.37 -54.7 28.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 110.272 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.22 -28.29 67.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.99 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 62.0 m -105.67 52.99 0.72 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 108.274 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -87.25 -64.43 1.15 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.557 1.161 . . . . 0.0 110.34 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 67.0 p -65.96 -26.0 67.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.357 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.1 m -46.7 122.24 4.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.095 . . . . 0.0 109.984 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -56.61 -68.3 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.305 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -72.37 65.52 0.63 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 109.332 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 9.6 ttmt -44.03 -63.8 0.79 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.9 mptt -41.47 -69.26 0.14 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 109.3 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 35.7 m -43.24 -55.83 3.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 0.0 110.442 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.456 ' O ' ' N ' ' A' ' 44' ' ' CYS . 9.0 t -49.71 -63.17 1.19 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 108.306 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 46.0 mtp180 -50.38 -40.9 50.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.465 1.103 . . . . 0.0 110.319 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.7 -56.56 20.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 110.315 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . 0.457 ' O ' ' CB ' ' A' ' 47' ' ' ALA . 4.7 m-80 -69.38 -19.85 63.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.544 1.153 . . . . 0.0 109.265 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' CYS . . . . . 0.456 ' N ' ' O ' ' A' ' 40' ' ' CYS . 6.1 t -79.43 -23.94 42.81 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 108.297 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . 0.429 ' O ' ' N ' ' A' ' 49' ' ' CYS . 22.0 ttpt -78.21 -56.28 4.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.74 -6.6 42.51 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.457 ' CB ' ' O ' ' A' ' 43' ' ' ASN . . . -70.56 -62.24 1.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.31 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 23.6 p-10 -118.93 -29.92 5.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 109.268 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 45' ' ' LYS . 1.6 m -82.99 51.39 1.93 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 108.357 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.457 ' CB ' ' HD3' ' A' ' 51' ' ' PRO . 0.1 OUTLIER -86.27 -55.33 0.38 Allowed Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 0.0 110.281 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.457 ' HD3' ' CB ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.93 -39.09 1.35 Allowed 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.52 1.8 . . . . 0.0 111.025 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 66.8 mt-30 -58.97 -44.39 91.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.309 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . 0.404 ' HB2' ' O ' ' A' ' 49' ' ' CYS . 10.5 t70 -62.77 -40.22 96.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 109.29 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 3.5 mtpt -60.84 -60.13 4.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 26.1 t -43.16 -32.77 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 109.274 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' CYS . . . . . 0.436 ' SG ' ' CZ ' ' A' ' 60' ' ' ARG . 42.7 t -78.38 -56.66 4.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.129 . . . . 0.0 108.305 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 56' ' ' CYS . 16.3 t0 -40.07 -57.57 1.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 109.307 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -43.15 -55.48 3.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.297 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 36.0 t -50.08 -58.57 5.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 108.277 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 60' ' ' ARG . . . . . 0.436 ' CZ ' ' SG ' ' A' ' 56' ' ' CYS . 9.5 mtt85 -54.4 -36.03 63.51 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.496 1.123 . . . . 0.0 110.322 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.4 ' N ' ' O ' ' A' ' 57' ' ' ASP . 2.2 ttp -69.71 -55.96 8.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.99 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 62' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 66' ' ' ALA . 0.3 OUTLIER -60.03 -55.96 27.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 109.318 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 5.1 t -48.76 -42.63 36.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.565 1.165 . . . . 0.0 108.306 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 -56.87 -56.19 24.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.103 . . . . 0.0 109.589 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 15.9 ttmt -64.87 -24.84 67.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 109.31 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 66' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 70' ' ' ALA . . . -74.31 -56.72 4.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 26.1 t -62.16 -17.28 57.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 0.0 108.339 179.936 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . 0.433 ' HG2' ' CB ' ' A' ' 76' ' ' CYS . 6.2 ttm180 -91.55 -42.25 10.34 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 110.315 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -87.37 3.27 47.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 66' ' ' ALA . . . -108.95 -83.2 0.56 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.321 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 5.8 m-80 -53.56 -72.18 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 72' ' ' CYS . . . . . 0.474 ' CB ' ' SG ' ' A' ' 76' ' ' CYS . 89.6 m -57.24 -89.53 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 108.333 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . 0.402 ' CB ' ' O ' ' A' ' 72' ' ' CYS . . . 77.89 -64.27 0.3 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 0.0 109.266 179.938 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -77.23 -57.24 3.94 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 110.051 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 17.2 mm-40 -53.68 -25.5 18.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.289 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 76' ' ' CYS . . . . . 0.474 ' SG ' ' CB ' ' A' ' 72' ' ' CYS . 21.9 m -112.52 99.54 47.56 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 108.299 179.925 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -164.79 0.25 Allowed 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.523 1.801 . . . . 0.0 111.013 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . 0.502 ' HE3' ' CE1' ' A' ' 79' ' ' HIS . 1.8 pttt -90.73 153.67 20.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . 0.502 ' CE1' ' HE3' ' A' ' 78' ' ' LYS . 39.1 m170 67.82 -66.92 0.2 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 0.0 109.582 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . 0.464 ' N ' ' O ' ' A' ' 78' ' ' LYS . 0.4 OUTLIER -42.7 95.48 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 110.336 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . 0.598 ' CD2' ' O ' ' A' ' 81' ' ' HIS . 0.2 OUTLIER -80.58 116.91 20.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 109.633 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.8 mppt? 59.1 65.26 1.23 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.12 . . . . 0.0 109.324 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.411 ' N ' ' HB3' ' A' ' 86' ' ' CYS . 0.1 OUTLIER -65.26 160.39 21.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.524 1.14 . . . . 0.0 109.99 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -53.91 -56.07 21.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.254 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -67.14 -25.34 66.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 110.412 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.442 ' O ' ' N ' ' A' ' 89' ' ' CYS . 44.3 t -70.04 -65.32 0.74 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 108.274 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 46.1 mtp180 -41.93 -33.73 0.58 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.342 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -70.26 -47.8 59.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.298 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . 0.442 ' N ' ' O ' ' A' ' 86' ' ' CYS . 0.6 OUTLIER -60.75 -61.24 2.73 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 108.261 -179.958 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 38.7 mtp -51.48 -21.4 2.38 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.468 1.105 . . . . 0.0 110.977 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 12.5 ttpt -52.73 -55.07 25.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 0.0 109.313 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 1.9 m -99.06 -48.51 4.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 110.368 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 2.3 m-80 -50.79 -36.04 34.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.289 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 1.5 t -131.69 -143.53 0.23 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 108.317 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.353 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 50.9 t . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 10.9 t70 62.41 136.37 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.436 1.085 . . . . 0.0 109.339 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.44 ' O ' ' N ' ' A' ' 11' ' ' GLY . 98.1 m -127.69 -173.04 2.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 108.243 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 79.3 tttt 66.26 -74.86 0.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . 0.44 ' N ' ' O ' ' A' ' 9' ' ' CYS . . . -60.6 -38.9 95.73 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.434 1.084 . . . . 0.0 111.037 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -67.8 -23.62 65.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 0.765 . . . . 0.0 110.332 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . 0.406 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 68.8 m -96.77 62.81 1.95 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 108.288 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.446 ' O ' ' N ' ' A' ' 18' ' ' GLU . 1.8 m -94.54 -44.27 7.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 110.383 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.591 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -61.47 -46.02 94.36 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 110.404 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . 0.591 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.4 Cg_endo -74.99 -20.26 17.07 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.477 1.777 . . . . 0.0 111.005 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' CYS . . . . . 0.406 ' SG ' ' O ' ' A' ' 13' ' ' CYS . 12.4 m -116.73 30.11 7.53 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.435 1.084 . . . . 0.0 108.301 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.507 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.2 OUTLIER -74.32 -57.72 2.11 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 110.29 179.978 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' PRO . . . . . 0.507 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.96 -25.67 11.73 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.462 1.769 . . . . 0.0 110.996 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -69.94 -53.48 17.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 16.5 m -57.52 -51.03 71.12 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.515 1.135 . . . . 0.0 110.36 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.71 -39.01 35.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -64.48 -61.22 2.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 108.321 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.73 -47.28 50.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.298 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -55.6 -68.36 0.21 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 110.311 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 25' ' ' GLU . 1.7 tmtt? -39.65 -43.16 1.31 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.148 . . . . 0.0 109.297 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . 0.421 ' O ' ' N ' ' A' ' 31' ' ' CYS . 67.9 m -61.39 -58.9 6.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 108.287 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -42.24 -57.19 2.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 7.8 mm-40 -52.73 -56.6 14.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 110.333 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -59.11 -19.27 43.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.551 1.157 . . . . 0.0 110.013 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.421 ' N ' ' O ' ' A' ' 27' ' ' CYS . 94.7 m -115.7 57.12 0.75 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 108.308 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -82.96 121.31 26.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 0.0 110.247 -179.945 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 14.7 t 42.1 31.77 0.26 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.382 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -78.92 145.3 34.16 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 109.988 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -49.74 114.18 1.01 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.276 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 4.6 m-20 68.52 58.66 0.41 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.277 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 12.0 ttmt -41.88 -55.37 3.11 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.124 . . . . 0.0 109.264 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 6.1 mptt -42.72 -63.39 0.79 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 37.9 m -51.31 -55.94 15.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.584 1.178 . . . . 0.0 110.413 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 15.2 t -44.54 -63.31 0.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 108.274 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 12.6 mtp180 -54.68 -47.76 73.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.338 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.12 -49.54 51.45 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 110.312 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -59.96 -45.12 93.69 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.496 1.123 . . . . 0.0 109.312 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 34.8 t -61.99 -40.72 96.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.462 1.101 . . . . 0.0 108.272 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.0 -28.14 49.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 109.274 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -86.13 -23.53 26.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.322 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -46.13 -58.89 3.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.254 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 13.9 t0 -169.01 43.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -131.78 20.8 4.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 108.295 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.526 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.2 OUTLIER -77.84 -50.1 1.96 Allowed Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.573 1.17 . . . . 0.0 110.298 -179.999 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.526 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -75.02 -23.04 14.15 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.48 1.779 . . . . 0.0 110.988 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 35.1 mt-30 -77.19 -51.33 11.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 110.282 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 13.4 t70 -58.06 -30.39 66.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 0.0 109.322 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.5 mtpt -69.87 -62.07 1.53 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.335 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 16.5 t -44.93 -48.69 2.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' CYS . . . . . . . . . . . . . 37.7 t -58.24 -55.52 33.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 108.316 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.403 ' O ' ' N ' ' A' ' 61' ' ' MET . 0.1 OUTLIER -40.53 -49.99 2.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.476 1.11 . . . . 0.0 109.314 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . 0.444 ' O ' ' N ' ' A' ' 61' ' ' MET . . . -47.52 -63.58 1.01 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.278 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 16.5 t -42.87 -54.67 4.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.463 1.102 . . . . 0.0 108.295 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 5.5 mtt180 -57.92 -36.4 72.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.433 1.083 . . . . 0.0 110.315 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.444 ' N ' ' O ' ' A' ' 58' ' ' ALA . 2.2 ttp -71.82 -34.29 69.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 111.004 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 62' ' ' LYS . . . . . 0.402 ' O ' ' C ' ' A' ' 63' ' ' CYS . 0.0 OUTLIER -79.99 -55.57 4.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.314 179.991 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 63' ' ' CYS . . . . . 0.402 ' C ' ' O ' ' A' ' 62' ' ' LYS . 48.0 t -41.92 -50.46 4.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 108.258 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -47.26 -68.96 0.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 0.0 109.63 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 10.4 mtmm -53.83 -53.5 51.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 109.297 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 66' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 70' ' ' ALA . . . -44.56 -57.13 3.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 109.31 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 8.5 t -48.9 -48.99 42.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 108.304 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 6.5 ttm180 -57.28 -45.33 84.18 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.455 1.097 . . . . 0.0 110.336 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -82.13 4.05 24.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.561 1.163 . . . . 0.0 109.308 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 66' ' ' ALA . . . -99.93 -66.7 0.89 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.334 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 78.4 m-20 -88.35 -54.96 3.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 32.0 m -71.04 61.81 0.28 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 108.329 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -93.26 -16.63 24.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.254 -179.924 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.4 t -106.27 -26.43 11.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 110.017 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -87.9 -2.85 58.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 110.31 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.8 m -150.31 92.36 4.02 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 108.297 -179.945 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 -164.21 0.22 Allowed 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.523 1.801 . . . . 0.0 111.003 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -40.25 -65.51 0.4 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.482 1.114 . . . . 0.0 109.271 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 55.7 m170 -114.34 103.55 11.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 109.59 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . 0.428 ' OE1' ' N ' ' A' ' 83' ' ' SER . 2.9 pp20? -90.25 -38.9 13.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.143 . . . . 0.0 110.329 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . 0.515 ' O ' ' C ' ' A' ' 82' ' ' LYS . 5.8 p80 43.73 87.24 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.625 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . 0.515 ' C ' ' O ' ' A' ' 81' ' ' HIS . 0.0 OUTLIER 30.89 80.13 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 0.0 109.315 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 83' ' ' SER . . . . . 0.428 ' N ' ' OE1' ' A' ' 80' ' ' GLU . 7.4 t -94.72 158.18 15.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.555 1.159 . . . . 0.0 110.029 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 24.7 t0 -81.15 -36.48 30.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 109.282 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -76.66 -25.01 53.27 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.456 1.098 . . . . 0.0 110.382 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 46.0 t -74.89 -69.35 0.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 108.343 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 83.7 mtt180 -42.0 -34.72 0.74 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 110.349 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 88' ' ' ALA . . . . . 0.412 ' O ' ' CB ' ' A' ' 91' ' ' LYS . . . -63.39 -53.18 56.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 5.8 t -56.79 -58.96 5.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.097 . . . . 0.0 108.274 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 35.9 mtp -47.71 -30.41 3.81 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 0.0 111.001 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . 0.412 ' CB ' ' O ' ' A' ' 88' ' ' ALA . 11.0 tttp -45.46 -53.51 8.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.572 1.17 . . . . 0.0 109.347 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.4 m -103.33 -57.71 2.0 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 110.419 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 7.6 m-80 -42.74 -44.63 4.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 93.7 m -115.43 68.92 0.72 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 108.301 179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 93.2 t . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.276 -0.639 . . . . 0.0 109.276 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 60.5 m-20 63.92 18.36 11.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.408 ' CB ' ' HA ' ' A' ' 60' ' ' ARG . 0.1 OUTLIER 42.66 67.07 0.66 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 108.31 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -102.47 -81.02 0.5 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 109.364 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -70.78 -6.92 60.6 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.449 1.093 . . . . 0.0 111.026 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 5.8 tp-100 -94.82 -31.71 13.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 0.772 . . . . 0.0 110.308 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 52.9 m -96.12 56.28 1.63 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 108.293 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 21.4 m -95.44 -30.36 13.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 110.366 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.586 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -74.06 -46.6 6.47 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 110.389 -179.992 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . 0.586 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.01 -21.61 15.67 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.479 1.778 . . . . 0.0 110.959 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 20.2 m -110.12 15.31 22.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 108.267 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.523 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.7 OUTLIER -71.52 -50.46 10.51 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.476 1.11 . . . . 0.0 110.321 -179.997 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' PRO . . . . . 0.523 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -75.01 -33.62 4.43 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.504 1.791 . . . . 0.0 110.996 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 2.8 tp -61.08 -58.74 7.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.304 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 5.6 m -51.75 -54.95 22.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.391 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.31 -28.04 7.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.406 ' O ' ' SG ' ' A' ' 27' ' ' CYS . 1.8 t -68.53 -49.39 59.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 108.258 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.5 mtpm? -59.68 -49.88 76.02 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.534 1.146 . . . . 0.0 109.313 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.404 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.5 OUTLIER -55.02 -68.91 0.15 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 110.313 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 25' ' ' GLU . 5.6 tttt -40.03 -49.38 2.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.256 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . 0.406 ' SG ' ' O ' ' A' ' 23' ' ' CYS . 82.3 m -61.14 -51.74 67.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 108.301 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -48.8 -45.36 40.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 109.273 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 43.3 mm-40 -62.07 -57.73 10.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.432 1.083 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -57.33 -25.52 59.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.977 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 86.5 m -103.43 48.5 0.85 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.443 1.089 . . . . 0.0 108.296 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -86.69 -58.21 2.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 110.301 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 19.0 p -73.31 -26.06 60.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 110.365 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.6 m -46.51 126.79 8.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.963 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -60.1 -67.31 0.4 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 109.274 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -72.41 73.34 0.99 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.278 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 5.4 mtpt -57.41 -54.92 41.34 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -43.94 -62.46 1.12 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.346 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 61.9 m -52.98 -61.97 1.95 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 110.341 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 5.0 t -43.37 -59.28 2.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.1 . . . . 0.0 108.325 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' ARG . . . . . 0.444 ' O ' ' N ' ' A' ' 44' ' ' CYS . 8.3 mtm180 -49.6 -60.43 2.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.271 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 2.2 mtt180 -49.93 -34.53 20.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.277 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . 0.45 ' O ' ' N ' ' A' ' 46' ' ' LYS . 1.5 t-20 -63.57 -27.77 69.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.115 . . . . 0.0 109.312 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' CYS . . . . . 0.444 ' N ' ' O ' ' A' ' 41' ' ' ARG . 44.1 t -43.04 -45.89 5.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 108.33 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.23 -45.29 91.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.127 . . . . 0.0 109.249 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 43' ' ' ASN . 18.1 mmtt -73.67 -7.15 50.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.278 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -75.13 -61.44 1.89 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.28 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 179.97 40.06 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.267 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.44 ' SG ' ' SG ' ' A' ' 44' ' ' CYS . 1.6 m -123.73 27.71 7.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 108.319 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.554 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.3 OUTLIER -75.33 -48.41 4.18 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 110.257 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.554 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -74.98 -35.56 3.08 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.521 1.801 . . . . 0.0 110.987 -179.941 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 78.4 mt-30 -63.7 -50.62 68.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.283 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 18.7 t0 -57.47 -35.4 70.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . 0.424 ' O ' ' N ' ' A' ' 57' ' ' ASP . 28.9 mttt -63.15 -61.65 2.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.947 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 71.1 t -43.9 -32.07 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.161 . . . . 0.0 109.292 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' CYS . . . . . . . . . . . . . 53.7 t -73.25 -49.95 24.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 108.295 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.424 ' N ' ' O ' ' A' ' 54' ' ' LYS . 41.6 t0 -53.27 -61.72 2.11 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . 0.403 ' C ' ' O ' ' A' ' 57' ' ' ASP . . . -40.48 -48.01 2.72 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 47.8 t -54.21 -57.21 12.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 108.296 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 60' ' ' ARG . . . . . 0.408 ' HA ' ' CB ' ' A' ' 9' ' ' CYS . 48.4 mtt180 -56.79 -30.24 63.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.307 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.7 ttp -74.69 -40.02 61.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.455 1.097 . . . . 0.0 111.011 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -72.49 -40.56 66.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -50.7 -46.57 58.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.464 1.102 . . . . 0.0 108.338 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . 0.529 ' CD2' ' HE3' ' A' ' 90' ' ' MET . 10.9 t60 -49.71 -63.65 1.04 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.582 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 6.0 mtpt -58.05 -25.16 60.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -71.79 -54.6 9.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.293 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 38.5 t -65.14 -23.5 67.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 108.3 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -67.65 -31.93 72.27 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.45 1.094 . . . . 0.0 110.291 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -98.64 -40.09 8.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.14 . . . . 0.0 109.314 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -62.22 -93.56 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -40.92 -65.86 0.38 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.283 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 58.8 m -78.81 82.55 5.02 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 0.0 108.264 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -96.24 -12.1 25.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 2.9 m -115.45 -47.08 2.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 110.006 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 75' ' ' GLU . . . . . 0.419 ' CD ' ' N ' ' A' ' 75' ' ' GLU . 0.5 OUTLIER -64.23 -24.42 67.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 110.297 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 2.0 m -146.06 85.4 7.56 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 108.302 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -89.36 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.444 1.76 . . . . 0.0 110.964 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -149.37 45.27 0.97 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.314 -179.932 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -170.03 -171.3 1.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 109.589 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER 61.67 94.41 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 2.6 p80 -70.84 -30.23 66.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.584 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -134.03 87.79 2.4 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.567 1.167 . . . . 0.0 109.324 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.2 t -108.36 118.9 37.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 0.0 109.998 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 18.5 t70 -48.86 -61.14 2.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.449 1.093 . . . . 0.0 109.315 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 85' ' ' THR . . . . . 0.401 HG22 ' N ' ' A' ' 86' ' ' CYS . 9.8 t -54.38 -38.77 66.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 0.0 110.407 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.401 ' N ' HG22 ' A' ' 85' ' ' THR . 44.4 t -62.05 -68.9 0.28 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 108.268 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 43.9 mtp85 -39.66 -38.02 0.58 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 0.0 110.313 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -74.52 -54.54 7.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.307 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 46.2 t -42.73 -45.1 4.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 108.331 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 90' ' ' MET . . . . . 0.529 ' HE3' ' CD2' ' A' ' 64' ' ' HIS . 24.3 mtp -67.58 -59.45 3.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.942 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 10.1 ttpt -47.55 -30.68 3.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 24.8 m -63.1 -58.04 8.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.389 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 93' ' ' ASN . . . . . 0.441 ' O ' ' N ' ' A' ' 95' ' ' LYS . 6.6 m-80 -117.7 -61.98 1.62 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 3.7 m -69.12 70.54 0.23 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 0.0 108.297 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.441 ' N ' ' O ' ' A' ' 93' ' ' ASN . 40.0 tttt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 0.0 109.291 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.418 ' CG1' ' SG ' ' A' ' 67' ' ' CYS . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 64.0 t0 -109.02 87.0 2.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.246 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 23.1 m -45.17 -52.57 9.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 108.26 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.34 -51.91 6.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.282 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -69.98 -40.5 73.47 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.503 1.127 . . . . 0.0 111.005 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.4 ' O ' ' SG ' ' A' ' 13' ' ' CYS . 0.6 OUTLIER -77.19 55.45 1.18 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 0.755 . . . . 0.0 110.281 -179.95 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . 0.4 ' SG ' ' O ' ' A' ' 12' ' ' GLN . 59.3 m -159.24 66.97 0.41 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 108.321 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.419 ' N ' ' HD2' ' A' ' 16' ' ' PRO . 3.4 m -112.04 -48.38 3.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.372 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.588 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -63.68 -45.99 82.58 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.454 1.096 . . . . 0.0 110.347 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . 0.588 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -74.95 -18.05 19.17 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.465 1.771 . . . . 0.0 110.992 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 60.7 m -118.79 29.38 7.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 108.298 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.484 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 1.5 mt-10 -76.62 -56.08 1.48 Allowed Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.149 . . . . 0.0 110.271 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' PRO . . . . . 0.484 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.95 -35.57 3.11 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.493 1.786 . . . . 0.0 111.045 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.406 ' HG ' ' HA ' ' A' ' 53' ' ' ASP . 0.1 OUTLIER -60.24 -54.46 45.47 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.456 1.097 . . . . 0.0 109.278 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 7.9 m -58.67 -51.05 71.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 110.369 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.85 -46.79 51.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.093 . . . . 0.0 109.288 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -42.75 -58.69 2.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 108.315 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 10.1 mtpt -57.64 -51.71 68.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.305 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.405 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -49.92 -65.38 0.57 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.095 . . . . 0.0 110.307 179.973 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 25' ' ' GLU . 1.6 tttt -39.56 -54.1 2.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 109.271 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 68.7 m -57.01 -53.45 57.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 108.301 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -40.03 -56.31 1.88 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.258 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 24.6 mm-40 -57.16 -50.87 71.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 110.3 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.57 -27.0 35.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 0.0 109.972 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.8 m -107.88 57.44 0.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 108.319 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -74.17 -50.38 19.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 110.266 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 21.1 p -124.75 57.41 1.27 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 110.371 -179.949 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -100.07 155.39 17.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 0.0 110.034 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -57.81 -66.19 0.51 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.347 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -100.2 90.37 4.33 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.296 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 36.9 mtpt -77.78 -58.22 3.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 109.34 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -45.76 -39.66 8.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 109.31 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 86.6 m -73.68 -59.08 2.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 110.406 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 1.5 t -41.97 -60.87 1.27 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 108.287 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 30.1 mtm180 -42.42 -41.5 2.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.102 . . . . 0.0 110.342 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -72.83 -52.08 16.3 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.141 . . . . 0.0 110.331 179.946 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . 0.451 ' O ' ' N ' ' A' ' 46' ' ' LYS . 12.2 m-20 -48.12 -39.33 20.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.269 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' CYS . . . . . 0.458 ' HA ' ' CB ' ' A' ' 47' ' ' ALA . 49.3 t -43.55 -41.12 4.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 108.3 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -51.02 -46.6 61.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.288 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 43' ' ' ASN . 12.1 mmtt -82.79 -29.85 29.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 109.343 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.458 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -45.61 -58.39 3.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 109.281 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 6.6 t0 -173.58 58.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.137 . . . . 0.0 109.299 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -154.83 37.82 0.41 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.473 1.108 . . . . 0.0 108.315 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.558 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.3 OUTLIER -77.84 -47.81 2.24 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 110.318 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.558 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -74.97 -39.9 1.08 Allowed 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.505 1.792 . . . . 0.0 110.978 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 64.4 mt-30 -59.52 -51.93 67.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 110.322 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . 0.406 ' HA ' ' HG ' ' A' ' 20' ' ' LEU . 10.1 t70 -55.16 -39.06 69.09 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 109.282 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 20.7 mttt -63.34 -62.79 1.45 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.344 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.401 ' O ' ' CB ' ' A' ' 58' ' ' ALA . 34.2 t -41.7 -51.01 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 109.283 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' CYS . . . . . 0.45 ' O ' ' N ' ' A' ' 59' ' ' CYS . 47.5 t -48.18 -65.84 0.5 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 108.311 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 47.3 t0 -42.35 -43.34 3.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.149 . . . . 0.0 109.324 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . 0.401 ' CB ' ' O ' ' A' ' 55' ' ' VAL . . . -47.88 -44.69 29.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.45 ' N ' ' O ' ' A' ' 56' ' ' CYS . 41.7 t -53.69 -60.95 2.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 0.0 108.314 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 60' ' ' ARG . . . . . 0.476 ' HB3' ' CZ ' ' A' ' 60' ' ' ARG . 16.5 mtp-105 -53.11 -32.17 45.96 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 110.313 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 2.3 ttp -73.19 -55.57 6.27 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 111.034 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 62' ' ' LYS . . . . . 0.406 ' O ' ' N ' ' A' ' 66' ' ' ALA . 0.2 OUTLIER -61.94 -51.29 68.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.266 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 63' ' ' CYS . . . . . 0.405 ' O ' ' N ' ' A' ' 66' ' ' ALA . 41.8 t -45.54 -57.28 4.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 108.272 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . 0.445 ' CE1' ' HE2' ' A' ' 90' ' ' MET . 5.9 t60 -43.06 -60.28 1.7 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.533 1.146 . . . . 0.0 109.584 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -59.67 -31.36 69.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 66' ' ' ALA . . . . . 0.406 ' N ' ' O ' ' A' ' 62' ' ' LYS . . . -65.93 -58.85 4.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.128 . . . . 0.0 109.31 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 67' ' ' CYS . . . . . 0.425 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 41.9 t -56.3 -47.81 77.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 108.316 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . 0.403 ' O ' ' C ' ' A' ' 72' ' ' CYS . 0.0 OUTLIER -51.28 -59.15 4.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.105 . . . . 0.0 110.328 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -61.78 -14.98 37.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.425 ' CB ' ' O ' ' A' ' 67' ' ' CYS . . . -74.8 -75.35 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.262 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 48.4 m-80 -83.37 -62.08 1.68 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.13 . . . . 0.0 109.255 -179.936 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 72' ' ' CYS . . . . . 0.403 ' C ' ' O ' ' A' ' 68' ' ' ARG . 2.5 m -71.86 66.78 0.58 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 108.28 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -85.05 -46.07 11.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 0.0 109.276 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 67.8 m -91.86 -36.27 13.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 109.972 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 19.2 mp0 -49.6 -30.52 8.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 110.305 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -102.63 107.29 53.6 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 108.254 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 164.27 33.66 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.519 1.8 . . . . 0.0 111.021 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 39.6 tptt -86.37 71.82 10.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 23.6 t-160 -175.67 -63.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.609 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.3 mt-10 -63.86 -174.82 0.11 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 110.316 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 3.8 p80 -127.45 -59.55 1.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 109.537 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -126.77 80.77 1.96 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 109.3 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 6.0 p -82.76 132.54 35.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 110.015 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 99.8 m-20 -41.46 -57.43 2.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.12 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 11.8 t -43.01 -48.54 6.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 110.416 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 1.8 t -64.82 -52.18 58.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 108.274 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . 0.464 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 15.3 mtp-105 -53.09 -36.31 60.56 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 110.293 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -69.83 -29.49 66.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.27 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -76.7 -57.76 3.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 108.286 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 90' ' ' MET . . . . . 0.445 ' HE2' ' CE1' ' A' ' 64' ' ' HIS . 1.8 ppp? -61.29 -22.93 65.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.988 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . 0.436 ' N ' ' HG3' ' A' ' 90' ' ' MET . 33.2 tttt -59.25 -40.71 86.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 3.9 m -99.25 -58.82 1.85 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 110.388 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 10.6 m-80 -51.58 -56.16 15.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 0.0 109.312 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 39.5 m -91.14 -133.5 0.12 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 108.283 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.236 -179.92 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 76.9 t . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 8.4 p-10 -140.16 148.85 42.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.288 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.443 ' O ' ' N ' ' A' ' 11' ' ' GLY . 6.8 m -99.38 -153.4 0.44 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 108.338 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 8.2 tttt 62.39 -81.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.325 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . 0.443 ' N ' ' O ' ' A' ' 9' ' ' CYS . . . -61.42 -26.51 66.44 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.495 1.122 . . . . 0.0 110.969 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -93.13 53.79 2.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 0.79 . . . . 0.0 110.262 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 59.0 m -158.73 60.86 0.43 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.456 1.098 . . . . 0.0 108.281 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.446 ' O ' ' N ' ' A' ' 18' ' ' GLU . 2.5 m -99.44 -48.13 4.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 110.375 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.579 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -58.41 -46.82 99.6 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.416 180.0 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . 0.579 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.01 -10.93 21.42 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.56 1.821 . . . . 0.0 110.957 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 55.7 m -123.42 26.41 7.89 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.115 . . . . 0.0 108.309 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.508 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 2.0 mt-10 -75.34 -57.53 1.66 Allowed Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 110.348 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' PRO . . . . . 0.508 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.5 Cg_endo -74.95 -28.48 9.21 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.469 1.773 . . . . 0.0 111.05 179.936 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -68.06 -56.62 8.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 0.0 109.335 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 17.0 m -53.77 -50.36 66.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.145 . . . . 0.0 110.343 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.14 -44.36 61.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 109.318 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -56.62 -46.05 81.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.135 . . . . 0.0 108.306 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -62.95 -48.09 80.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.336 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.402 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -53.43 -66.37 0.4 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 110.242 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.2 OUTLIER -39.49 -43.21 1.23 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 109.311 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . 0.438 ' O ' ' N ' ' A' ' 30' ' ' SER . 74.5 m -63.38 -59.94 4.02 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 108.321 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -41.46 -55.95 2.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 109.31 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 9.5 mm-40 -52.83 -38.84 61.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 110.292 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' SER . . . . . 0.438 ' N ' ' O ' ' A' ' 27' ' ' CYS . 0.3 OUTLIER -90.34 20.31 4.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 110.001 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 19.8 m -148.02 39.71 0.94 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 108.26 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . 0.558 ' O ' ' CB ' ' A' ' 33' ' ' THR . 5.3 mt-10 -105.1 115.5 30.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.135 . . . . 0.0 110.295 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' THR . . . . . 0.558 ' CB ' ' O ' ' A' ' 32' ' ' GLU . 0.6 OUTLIER 86.47 -22.61 0.16 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 110.394 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -48.53 150.45 1.36 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 110.012 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.62 -63.22 0.74 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.278 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -110.28 93.2 4.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 109.325 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.5 mtpt -73.41 -55.64 6.1 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.303 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.58 -62.18 1.81 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.284 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 32.0 m -47.76 -51.15 23.3 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.533 1.146 . . . . 0.0 110.394 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 41.3 t -43.65 -66.99 0.31 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 108.288 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 72.0 mtp180 -48.72 -52.46 23.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 110.349 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.6 mpt_? -45.65 -63.01 1.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 110.282 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 4.7 t-20 -62.44 -23.27 66.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 109.291 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 5.5 t -72.95 -24.84 60.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 108.293 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.2 ttpm? -68.15 -30.22 69.3 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.507 1.13 . . . . 0.0 109.296 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . 0.443 ' HD3' ' CG ' ' A' ' 50' ' ' GLU . 2.9 mmtp -91.74 -20.92 21.03 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -52.09 -57.52 9.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -163.09 51.74 0.17 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.337 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.7 m -154.78 32.96 0.4 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.14 . . . . 0.0 108.278 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.552 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 1.3 mt-10 -77.76 -48.8 2.17 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.127 . . . . 0.0 110.247 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.552 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -75.01 -31.59 6.06 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.496 1.787 . . . . 0.0 110.945 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 51.2 mt-30 -68.27 -54.33 18.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 110.329 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 27.6 t0 -52.84 -29.53 28.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.328 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 8.3 mttt -73.92 -61.11 1.96 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.274 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 61.7 t -41.25 -44.67 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' CYS . . . . . 0.438 ' O ' ' N ' ' A' ' 59' ' ' CYS . 17.9 t -57.54 -67.1 0.36 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 108.291 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 7.2 t70 -43.24 -49.56 6.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.265 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . 0.438 ' O ' ' N ' ' A' ' 62' ' ' LYS . . . -44.13 -41.0 5.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.278 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.438 ' N ' ' O ' ' A' ' 56' ' ' CYS . 35.8 t -56.86 -62.56 1.66 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 108.275 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 95.7 mtt180 -52.65 -23.08 5.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.293 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -86.03 -34.65 20.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 110.996 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 62' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 58' ' ' ALA . 0.0 OUTLIER -77.48 -54.23 6.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 109.306 -179.975 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 63' ' ' CYS . . . . . 0.45 ' O ' ' CB ' ' A' ' 67' ' ' CYS . 41.5 t -41.19 -38.17 1.05 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 108.363 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 32.3 t-80 -58.27 -59.46 5.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.434 1.083 . . . . 0.0 109.593 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 7.8 mttt -65.11 -51.71 59.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.266 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 66' ' ' ALA . . . . . 0.405 ' O ' ' N ' ' A' ' 70' ' ' ALA . . . -51.26 -59.49 4.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 67' ' ' CYS . . . . . 0.45 ' CB ' ' O ' ' A' ' 63' ' ' CYS . 21.4 t -53.55 -45.25 69.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 108.275 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . 0.436 ' CZ ' ' HB3' ' A' ' 76' ' ' CYS . 0.6 OUTLIER -57.25 -45.25 84.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 110.32 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -76.61 -13.6 60.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.304 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.405 ' N ' ' O ' ' A' ' 66' ' ' ALA . . . -74.63 -67.04 0.67 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 0.0 109.342 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 10.6 m-80 -88.11 -68.24 0.77 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.122 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 61.7 m -58.81 169.19 1.03 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 108.33 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -179.53 -50.79 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.309 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.96 -42.79 18.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.557 1.16 . . . . 0.0 110.029 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 1.3 mp0 -62.02 -21.79 65.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 110.267 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 76' ' ' CYS . . . . . 0.436 ' HB3' ' CZ ' ' A' ' 68' ' ' ARG . 1.8 m -125.04 100.8 32.83 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 108.285 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -170.4 0.78 Allowed 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.444 1.76 . . . . 0.0 110.985 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -63.09 -60.11 3.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 109.313 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -70.45 -172.46 0.6 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.654 179.948 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 68.95 147.74 0.06 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 110.296 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . 0.431 ' H ' ' CD2' ' A' ' 81' ' ' HIS . 5.8 p80 -103.36 -44.54 5.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 109.597 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . 0.413 ' CD ' ' HD2' ' A' ' 87' ' ' ARG . 0.0 OUTLIER -152.56 104.68 2.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 1.106 . . . . 0.0 109.314 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -93.73 166.56 12.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 110.027 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 4.0 t70 -70.46 -40.29 73.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 109.336 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 1.2 t -73.85 -19.05 60.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.451 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 89' ' ' CYS . 49.1 t -83.27 -69.72 0.61 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.135 . . . . 0.0 108.316 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . 0.476 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 16.2 mtp-105 -43.16 -28.75 0.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.292 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -74.03 -47.22 38.38 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 109.32 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 86' ' ' CYS . 1.7 t -58.8 -61.06 2.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.53 1.144 . . . . 0.0 108.267 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 90' ' ' MET . . . . . 0.447 ' O ' ' N ' ' A' ' 95' ' ' LYS . 2.4 ppp? -53.79 -21.69 7.91 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . 0.44 ' N ' ' HG3' ' A' ' 90' ' ' MET . 5.0 ttpt -53.1 -54.3 37.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.103 . . . . 0.0 109.33 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 3.3 m -97.97 -58.33 2.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 0.0 110.403 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -43.63 -56.32 3.8 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.112 . . . . 0.0 109.311 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 47.2 t -92.19 -109.24 0.1 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 108.281 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 90' ' ' MET . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.154 . . . . 0.0 109.254 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 43.2 t . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -95.47 21.61 7.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 1.055 ' SG ' ' SG ' ' A' ' 13' ' ' CYS . 0.7 OUTLIER 61.85 62.99 1.18 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 108.352 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 4.3 mtpt -89.25 -85.7 0.2 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.257 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -64.31 -10.92 44.5 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.548 1.155 . . . . 0.0 110.976 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.7 mm100 -89.34 -12.54 40.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 0.798 . . . . 0.0 110.33 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . 1.055 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 60.8 m -113.44 68.51 0.68 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 108.319 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 3.2 m -115.55 -43.29 3.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.088 . . . . 0.0 110.394 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.586 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -75.55 -46.37 4.26 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.122 . . . . 0.0 110.397 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . 0.586 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.4 Cg_endo -74.96 -12.27 21.58 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.516 1.798 . . . . 0.0 111.014 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 85.1 m -124.27 19.49 8.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 108.327 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.484 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.0 OUTLIER -69.96 -56.07 7.83 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 110.313 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' PRO . . . . . 0.484 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -75.05 -22.58 14.57 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.486 1.782 . . . . 0.0 110.998 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.431 ' CD2' ' O ' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -75.29 -43.22 52.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.274 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 5.8 m -64.67 -42.97 95.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 0.0 110.411 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.28 -37.81 67.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.238 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.4 ' O ' ' SG ' ' A' ' 27' ' ' CYS . 0.1 OUTLIER -57.88 -68.86 0.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 108.32 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 3.1 mtpt -42.11 -50.19 4.76 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 109.301 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -52.66 -68.54 0.16 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 110.257 -179.952 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.81 -39.27 0.77 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 109.305 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . 0.429 ' O ' ' N ' ' A' ' 31' ' ' CYS . 16.0 m -64.91 -61.6 2.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 108.304 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -40.98 -48.66 3.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.314 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 43.1 mm-40 -61.17 -44.8 96.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.14 . . . . 0.0 110.267 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' SER . . . . . 0.403 ' N ' ' O ' ' A' ' 27' ' ' CYS . 0.2 OUTLIER -91.96 24.85 3.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.56 1.163 . . . . 0.0 110.021 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 27' ' ' CYS . 56.4 m -159.1 42.57 0.23 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.151 . . . . 0.0 108.291 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -86.63 -57.57 2.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.311 179.947 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 42.8 p -67.05 -27.59 67.51 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 110.432 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -48.62 113.69 0.82 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 1.118 . . . . 0.0 109.99 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.29 -60.46 1.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 179.942 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -85.64 89.27 7.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 12.5 mtpt -68.77 -62.05 1.55 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.1 -54.43 3.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' THR . . . . . 0.404 ' O ' ' C ' ' A' ' 40' ' ' CYS . 46.0 m -55.6 -59.54 4.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 110.392 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.404 ' C ' ' O ' ' A' ' 39' ' ' THR . 2.8 t -41.05 -53.74 2.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 108.241 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' ARG . . . . . 0.408 ' O ' ' N ' ' A' ' 44' ' ' CYS . 4.1 mtt180 -62.19 -57.62 10.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 110.297 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.4 -48.7 1.96 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 110.288 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 1.7 m-80 -71.07 -42.28 69.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.322 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' CYS . . . . . 0.408 ' N ' ' O ' ' A' ' 41' ' ' ARG . 34.5 t -53.88 -33.54 56.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 108.324 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -62.74 -40.75 98.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.322 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 2.7 tppp? -75.56 -23.07 56.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -48.37 -60.72 2.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 109.255 -179.947 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 15.4 t0 -165.47 53.95 0.11 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.562 1.164 . . . . 0.0 109.328 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 7.4 m -142.36 24.57 1.93 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.146 . . . . 0.0 108.278 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.568 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 8.4 mm-40 -67.12 -47.68 50.8 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 110.269 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.568 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.98 -22.95 14.31 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.422 1.748 . . . . 0.0 111.007 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 45.3 mt-30 -80.25 -58.87 2.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 110.281 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 3.2 t70 -51.98 -31.66 30.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . 0.429 ' C ' ' N ' ' A' ' 56' ' ' CYS . 7.3 mtpt -71.91 -67.12 0.56 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.425 1.078 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.453 ' CG2' ' O ' ' A' ' 51' ' ' PRO . 69.7 t -39.01 -31.42 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' CYS . . . . . 0.429 ' N ' ' C ' ' A' ' 54' ' ' LYS . 6.8 t -67.71 -65.66 0.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 0.0 108.303 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.418 ' C ' ' O ' ' A' ' 56' ' ' CYS . 53.6 t0 -39.29 -51.5 2.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -44.83 -52.11 8.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.638 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 40.7 t -49.34 -61.77 1.91 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 108.284 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 27.3 mtt180 -53.5 -39.44 64.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 110.265 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -65.28 -40.9 94.47 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.494 1.121 . . . . 0.0 110.974 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.14 -40.32 71.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -56.41 -45.12 80.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 108.289 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . 0.474 ' CD2' ' HE1' ' A' ' 90' ' ' MET . 0.6 OUTLIER -44.37 -55.78 4.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.578 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 10.5 mttt -70.21 -39.23 75.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.473 1.108 . . . . 0.0 109.236 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 66' ' ' ALA . . . . . 0.4 ' O ' ' N ' ' A' ' 70' ' ' ALA . . . -53.82 -52.09 61.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.353 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 67' ' ' CYS . . . . . 0.443 ' O ' ' N ' ' A' ' 70' ' ' ALA . 48.6 t -58.07 -51.29 70.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 108.331 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -45.9 -35.08 4.29 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.446 1.091 . . . . 0.0 110.286 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -90.5 -26.13 19.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 67' ' ' CYS . . . -78.92 -77.16 0.18 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.338 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -60.15 -73.36 0.09 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.553 1.158 . . . . 0.0 109.26 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 62.9 m -73.76 167.83 20.62 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.469 1.105 . . . . 0.0 108.266 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -172.67 -43.72 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.115 . . . . 0.0 109.26 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 8.2 t -88.95 -43.21 11.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.134 . . . . 0.0 109.996 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -57.51 -35.44 70.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 110.307 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 18.1 m -116.01 102.4 53.87 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 108.275 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -174.03 1.79 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.502 1.791 . . . . 0.0 111.037 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.78 -74.44 0.08 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.285 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . 0.436 ' O ' ' CB ' ' A' ' 80' ' ' GLU . 0.0 OUTLIER -61.85 -82.99 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.593 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . 0.436 ' CB ' ' O ' ' A' ' 79' ' ' HIS . 0.3 OUTLIER 81.95 147.83 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.275 179.983 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 56.7 m-70 -139.54 63.13 1.5 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.483 1.114 . . . . 0.0 109.573 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 57.11 57.24 4.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -77.9 131.55 37.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.153 . . . . 0.0 110.032 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 53.1 m-20 -58.63 -58.53 8.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.322 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 6.3 t -39.33 -44.94 1.37 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 110.393 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.418 ' C ' ' N ' ' A' ' 88' ' ' ALA . 51.9 t -64.36 -65.88 0.62 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 108.296 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 29.7 mtp85 -39.86 -30.05 0.08 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 110.321 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 88' ' ' ALA . . . . . 0.418 ' N ' ' C ' ' A' ' 86' ' ' CYS . . . -83.4 -59.11 2.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.271 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 17.3 t -42.39 -37.2 1.49 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 0.0 108.301 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 90' ' ' MET . . . . . 0.474 ' HE1' ' CD2' ' A' ' 64' ' ' HIS . 8.6 mtp -70.62 -62.73 1.28 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.999 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 10.0 tttt -51.48 -28.87 14.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.302 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 60.4 m -56.9 -57.99 10.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.414 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -126.33 -58.73 1.34 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.434 1.084 . . . . 0.0 109.313 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 29.2 m -70.3 71.24 0.43 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 108.321 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 6.1 tttt . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 -179.999 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.0 t . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 25.0 p-10 -122.71 151.43 41.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 109.345 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -79.85 56.81 2.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 108.252 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 1.4 tttp -98.1 -81.44 0.44 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.29 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -68.29 -7.63 52.45 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.496 1.122 . . . . 0.0 111.025 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.7 mm100 -95.17 -23.19 17.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 0.749 . . . . 0.0 110.265 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 87.1 m -101.7 71.71 1.33 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 108.317 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.8 m -112.68 -39.25 4.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.566 1.166 . . . . 0.0 110.43 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.591 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -75.75 -45.61 4.09 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 110.414 179.985 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . 0.591 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.01 -14.5 21.09 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.524 1.802 . . . . 0.0 111.01 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 80.8 m -121.78 20.28 10.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 108.298 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.478 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.0 OUTLIER -69.64 -56.16 8.28 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 110.308 -179.959 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' PRO . . . . . 0.478 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -74.99 -27.34 10.11 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.489 1.784 . . . . 0.0 110.995 179.951 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -68.6 -58.11 4.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 10.8 m -52.33 -51.5 58.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 110.406 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.94 -40.35 43.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.302 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -65.91 -51.58 57.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 108.252 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -56.97 -46.26 82.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.407 1.067 . . . . 0.0 109.305 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -56.52 -68.1 0.25 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 110.271 -179.972 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.61 -38.37 0.6 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.526 1.141 . . . . 0.0 109.244 -179.962 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 89.3 m -68.43 -60.74 2.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 108.264 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -42.22 -51.85 4.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 18.2 mm-40 -52.24 -53.2 46.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.454 1.096 . . . . 0.0 110.276 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.15 -30.6 70.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.451 1.094 . . . . 0.0 110.012 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 73.8 m -97.12 46.09 1.04 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 108.285 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -69.48 -71.35 0.23 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 110.286 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 2.1 p -95.05 52.87 1.49 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.143 . . . . 0.0 110.43 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 2.4 p -99.78 125.39 45.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.034 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -53.11 -54.15 39.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 11.6 m-20 -104.75 61.1 0.7 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.284 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -42.15 -51.35 4.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.117 . . . . 0.0 109.293 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -43.76 -64.91 0.57 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.346 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 42.8 m -57.36 -51.4 69.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 110.407 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 51.4 t -43.23 -65.32 0.5 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 108.316 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' ARG . . . . . 0.414 ' O ' ' N ' ' A' ' 45' ' ' LYS . 34.1 mtp180 -54.6 -48.13 72.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 110.347 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -45.91 -50.71 14.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 110.355 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 4.0 t-20 -61.93 -45.56 93.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.152 . . . . 0.0 109.3 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 18.9 t -60.62 -31.88 71.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 108.296 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . 0.414 ' N ' ' O ' ' A' ' 41' ' ' ARG . 0.0 OUTLIER -64.96 -26.12 68.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -88.88 -22.02 23.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.31 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -47.26 -61.01 2.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 179.947 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -164.95 42.03 0.08 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -136.62 26.87 3.08 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.534 1.146 . . . . 0.0 108.343 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.522 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.3 OUTLIER -78.02 -49.72 1.93 Allowed Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 0.0 110.283 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.522 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -75.05 -29.65 7.92 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.444 1.76 . . . . 0.0 111.014 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 51.9 mt-30 -69.74 -52.45 25.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 110.281 179.94 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -55.15 -27.04 42.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.294 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . 0.409 ' C ' ' N ' ' A' ' 56' ' ' CYS . 7.1 mttt -74.7 -64.32 1.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 0.0 109.304 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 81.4 t -40.27 -32.27 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.265 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' CYS . . . . . 0.409 ' N ' ' C ' ' A' ' 54' ' ' LYS . 9.8 t -67.75 -58.65 4.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 108.277 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 58.1 t0 -42.67 -55.83 3.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 109.336 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -41.02 -55.46 2.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.276 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 43.0 t -48.32 -52.04 23.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 108.338 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 50.0 mtt180 -61.79 -36.81 82.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 110.259 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.9 ttp -68.44 -42.13 79.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 110.97 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.32 -42.8 68.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.455 1.097 . . . . 0.0 109.283 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 63' ' ' CYS . . . . . 0.429 ' O ' ' N ' ' A' ' 66' ' ' ALA . 0.5 OUTLIER -52.81 -58.89 5.4 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.108 . . . . 0.0 108.294 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . 0.401 ' CD2' ' HB3' ' A' ' 94' ' ' CYS . 2.5 t-80 -39.97 -66.77 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.589 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.72 -34.49 52.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.264 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 66' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 63' ' ' CYS . . . -63.99 -51.67 63.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -53.87 -42.07 68.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 108.311 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . 0.401 ' O ' ' C ' ' A' ' 72' ' ' CYS . 3.3 tmm_? -56.94 -47.73 79.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 110.286 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -81.39 3.67 23.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.299 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -101.88 -57.58 2.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 109.302 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 26.3 m-80 -96.77 -57.82 2.2 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 0.0 109.366 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 72' ' ' CYS . . . . . 0.401 ' C ' ' O ' ' A' ' 68' ' ' ARG . 22.1 m -72.88 61.02 0.54 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 108.296 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -86.21 -44.75 11.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 109.332 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 74' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 75' ' ' GLU . 4.0 m -69.86 -57.59 4.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 110.016 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 75' ' ' GLU . . . . . 0.4 ' C ' ' O ' ' A' ' 74' ' ' SER . 22.8 mp0 -38.0 -75.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.161 . . . . 0.0 110.319 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -59.38 110.45 2.73 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 108.289 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -79.22 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.541 1.811 . . . . 0.0 110.997 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -163.65 147.84 10.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 109.333 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 43.68 81.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.611 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -174.41 83.31 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 110.306 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . 0.439 ' H ' ' CD2' ' A' ' 81' ' ' HIS . 14.5 m-70 -42.44 -53.16 4.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.613 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 8.0 mtmt -129.22 123.56 32.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.163 . . . . 0.0 109.33 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -118.11 144.82 45.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.03 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 32.8 t0 -48.74 -63.86 0.97 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 0.0 109.264 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 85' ' ' THR . . . . . 0.465 ' CG2' ' N ' ' A' ' 86' ' ' CYS . 8.0 t -58.26 -50.91 71.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 110.415 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.465 ' N ' ' CG2' ' A' ' 85' ' ' THR . 1.8 t -49.41 -65.64 0.53 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 108.272 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 20.2 mtp180 -38.56 -49.48 1.52 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 110.288 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -53.42 -49.16 67.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . 0.437 ' N ' ' O ' ' A' ' 86' ' ' CYS . 6.2 t -61.95 -56.36 20.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 108.288 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 59.7 mtp -52.91 -25.22 11.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 110.998 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 9.2 tttt -50.79 -51.34 51.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.326 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 4.1 m -103.24 -58.5 1.86 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.339 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 10.4 m-80 -40.42 -46.76 2.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 94' ' ' CYS . . . . . 0.401 ' HB3' ' CD2' ' A' ' 64' ' ' HIS . 77.9 m -110.64 77.07 1.02 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 0.0 108.31 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 4.4 tttt . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.425 1.078 . . . . 0.0 109.268 179.991 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 74.0 t . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.292 -0.632 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 20.6 m-20 49.82 -176.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 6.5 m -153.1 -47.98 0.1 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 108.283 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.66 -45.69 39.07 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -72.07 -46.26 36.76 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.455 1.097 . . . . 0.0 111.027 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.406 ' O ' ' SG ' ' A' ' 13' ' ' CYS . 9.9 mm-40 -72.63 57.93 0.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 0.747 . . . . 0.0 110.316 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . 0.406 ' SG ' ' O ' ' A' ' 12' ' ' GLN . 44.7 m -160.43 63.61 0.32 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 108.269 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.445 ' O ' ' N ' ' A' ' 18' ' ' GLU . 2.0 m -110.11 -49.7 3.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 110.422 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.585 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -60.68 -46.37 97.11 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 110.405 179.963 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . 0.585 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -74.99 -16.01 20.46 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.52 1.8 . . . . 0.0 111.01 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 60.2 m -119.91 28.74 7.92 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 108.29 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.506 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.4 OUTLIER -74.7 -57.19 2.02 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 110.291 179.97 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' PRO . . . . . 0.506 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -75.01 -34.49 3.77 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.475 1.776 . . . . 0.0 111.014 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.461 ' C ' ' CD2' ' A' ' 20' ' ' LEU . 0.1 OUTLIER -61.18 -53.2 59.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.269 -179.998 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 13.0 m -59.0 -56.89 16.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.366 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.69 -37.95 30.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 109.264 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 9.8 t -60.97 -56.62 18.98 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.511 1.132 . . . . 0.0 108.312 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 26.6 mtpt -53.99 -49.18 69.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 109.301 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -52.92 -66.9 0.3 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.295 179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.54 -44.59 1.46 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 109.298 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 1.7 m -59.63 -56.11 25.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.443 1.09 . . . . 0.0 108.273 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -40.57 -52.3 2.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.31 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 39.4 mm-40 -55.44 -45.43 76.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.334 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -72.67 -11.34 60.59 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.084 . . . . 0.0 110.023 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 87.5 m -120.41 54.21 1.06 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 108.289 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -103.08 -55.89 2.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.434 1.084 . . . . 0.0 110.256 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 74.8 p -70.72 -24.74 62.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.373 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.27 135.53 32.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.509 1.131 . . . . 0.0 110.015 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -53.79 -61.0 2.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.097 . . . . 0.0 109.291 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -93.66 88.12 5.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 109.298 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 mppt? -63.29 -58.34 7.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.54 -69.61 0.13 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 30.7 m -45.84 -53.62 9.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 110.371 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.441 ' O ' ' N ' ' A' ' 44' ' ' CYS . 33.3 t -47.1 -66.11 0.46 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.135 . . . . 0.0 108.298 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' ARG . . . . . 0.444 ' O ' ' N ' ' A' ' 45' ' ' LYS . 17.9 mtm180 -48.96 -53.68 18.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 110.293 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -46.9 -53.04 13.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 110.25 -179.938 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 5.6 m-20 -71.46 -22.77 61.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' CYS . . . . . 0.441 ' N ' ' O ' ' A' ' 40' ' ' CYS . 2.9 t -77.38 -22.66 51.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 108.304 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . 0.502 ' CE ' ' OD2' ' A' ' 53' ' ' ASP . 0.0 OUTLIER -75.17 -51.08 14.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 179.982 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -80.17 -6.25 57.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -65.1 -62.14 1.72 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 109.286 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 44.2 t0 -121.79 -32.55 3.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.105 . . . . 0.0 109.305 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.416 ' O ' ' HB2' ' A' ' 53' ' ' ASP . 1.6 m -80.73 53.03 1.81 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.515 1.135 . . . . 0.0 108.293 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.469 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.2 OUTLIER -83.06 -53.81 0.58 Allowed Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 110.331 179.959 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.469 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.97 -33.78 4.36 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.511 1.795 . . . . 0.0 111.033 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 62.0 mt-30 -64.66 -52.03 59.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.305 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . 0.502 ' OD2' ' CE ' ' A' ' 45' ' ' LYS . 14.2 t70 -53.26 -31.56 44.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . 0.408 ' O ' ' C ' ' A' ' 55' ' ' VAL . 19.0 mttt -71.6 -62.58 1.36 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.263 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . 0.439 ' O ' ' CB ' ' A' ' 58' ' ' ALA . 55.8 t -39.98 -57.77 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.311 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 56' ' ' CYS . . . . . 0.406 ' C ' ' O ' ' A' ' 55' ' ' VAL . 48.6 t -41.67 -62.47 0.88 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 108.272 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 20.7 t0 -42.97 -47.67 5.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 61' ' ' MET . . . -42.41 -57.75 2.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.28 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 44.3 t -43.64 -52.49 6.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 108.288 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 95.6 mtt180 -60.42 -35.26 75.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.269 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.451 ' N ' ' O ' ' A' ' 58' ' ' ALA . 1.2 ttp -71.7 -43.5 65.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 110.975 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.54 -53.17 14.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 17.1 t -49.55 -54.99 15.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.469 1.106 . . . . 0.0 108.286 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 13.0 t-80 -39.88 -56.3 1.82 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.133 . . . . 0.0 109.597 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.01 -48.84 67.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -46.89 -59.35 3.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.153 . . . . 0.0 109.298 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 6.4 t -57.28 -46.73 82.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 108.337 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.0 -44.94 67.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.097 . . . . 0.0 110.308 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -78.48 -18.4 54.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.309 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -72.34 -72.16 0.25 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 8.8 m-80 -78.3 -69.09 0.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 109.281 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 8.4 m -65.66 -178.6 0.57 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 108.271 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . 170.68 -49.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 0.0 109.296 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.7 t -83.58 -39.24 20.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.981 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -54.41 -24.29 19.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 110.266 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -105.93 104.79 50.86 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 108.316 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 177.81 8.08 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.49 1.784 . . . . 0.0 110.983 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . 0.432 ' O ' ' CB ' ' A' ' 79' ' ' HIS . 39.6 tptt -71.81 142.13 49.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 109.26 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . 0.432 ' CB ' ' O ' ' A' ' 78' ' ' LYS . 0.1 OUTLIER 82.09 -53.38 0.23 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.598 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 2.9 mp0 -74.45 164.88 26.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 110.269 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 6.4 p80 -156.54 -49.04 0.07 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.473 1.108 . . . . 0.0 109.638 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.9 mtmt -85.23 53.95 2.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -88.14 137.55 32.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.135 . . . . 0.0 109.993 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 27.6 m-20 -55.47 -42.67 74.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -63.7 -18.43 64.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 110.413 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 2.7 t -94.65 -43.44 8.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 108.294 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 43.1 mtp180 -59.73 -33.86 72.19 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.15 . . . . 0.0 110.303 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -72.12 -32.71 67.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 109.294 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 3.7 t -72.63 -58.72 3.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 108.31 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 90' ' ' MET . . . . . 0.446 ' HG3' ' N ' ' A' ' 91' ' ' LYS . 2.5 ppp? -57.42 -24.24 54.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 111.007 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . 0.446 ' N ' ' HG3' ' A' ' 90' ' ' MET . 6.6 ttpt -80.84 -7.05 59.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.324 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 30.5 m -89.07 -43.1 11.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 110.43 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 93' ' ' ASN . . . . . 0.407 ' O ' ' N ' ' A' ' 95' ' ' LYS . 0.2 OUTLIER -115.6 -55.07 2.47 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.45 1.094 . . . . 0.0 109.305 179.974 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 94' ' ' CYS . . . . . 0.428 ' C ' ' O ' ' A' ' 90' ' ' MET . 60.2 m -69.76 65.36 0.22 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.563 1.164 . . . . 0.0 108.304 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.407 ' N ' ' O ' ' A' ' 93' ' ' ASN . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.4 ' O ' ' CB ' ' A' ' 8' ' ' ASP . 76.8 t . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' ASP . . . . . 0.4 ' CB ' ' O ' ' A' ' 7' ' ' VAL . 6.4 m-20 75.22 121.08 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.94 ' SG ' ' SG ' ' A' ' 13' ' ' CYS . 0.1 OUTLIER -78.08 68.42 4.11 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.15 . . . . 0.0 108.317 179.986 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -97.25 -77.59 0.49 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.27 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -71.51 -3.97 55.75 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.561 1.163 . . . . 0.0 111.02 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 3.2 mm100 -96.83 -25.18 15.56 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.448 0.734 . . . . 0.0 110.272 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . 0.94 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 50.1 m -105.03 64.03 0.71 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 108.303 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.439 ' O ' ' N ' ' A' ' 18' ' ' GLU . 2.7 m -96.13 -41.93 8.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 110.414 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.596 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -63.36 -45.49 84.44 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 110.421 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . 0.596 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.03 -23.96 13.23 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.525 1.803 . . . . 0.0 111.012 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 4.9 m -114.72 30.77 7.1 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.485 1.116 . . . . 0.0 108.336 179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.523 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.3 OUTLIER -77.69 -50.03 2.04 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.381 1.051 . . . . 0.0 110.32 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' PRO . . . . . 0.523 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.99 -37.9 1.83 Allowed 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.476 1.777 . . . . 0.0 110.951 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.419 HD21 ' CB ' ' A' ' 56' ' ' CYS . 2.0 tp -56.52 -59.24 5.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.271 -179.915 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 2.3 m -50.84 -49.87 57.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 110.355 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.08 -28.28 57.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.289 -179.922 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -68.78 -63.07 1.13 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 108.302 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -49.63 -47.96 49.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 109.293 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.407 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -52.57 -68.32 0.18 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 110.284 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.4 OUTLIER -39.69 -40.09 0.87 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 39.6 m -66.0 -58.15 6.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.563 1.165 . . . . 0.0 108.297 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -41.38 -52.5 3.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 -179.943 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 23.2 mm-40 -51.37 -56.72 11.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.339 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.16 -25.02 67.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 110.006 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 57.1 m -106.97 51.74 0.73 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 108.276 -179.932 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -77.15 -44.75 29.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 44.5 p -132.3 66.33 1.56 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.417 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -110.88 150.53 29.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 109.958 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.97 -69.38 0.14 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.271 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -108.17 91.29 3.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 109.334 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.15 -46.27 75.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.273 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.432 ' HG3' ' CD ' ' A' ' 42' ' ' ARG . 0.1 OUTLIER -54.37 -63.99 0.97 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.087 . . . . 0.0 109.332 -179.974 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 14.9 m -51.16 -47.25 62.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.404 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 7.8 t -46.99 -64.76 0.69 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 108.266 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' ARG . . . . . 0.403 ' O ' ' N ' ' A' ' 44' ' ' CYS . 75.8 mtp180 -59.32 -52.95 63.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 110.309 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . 0.432 ' CD ' ' HG3' ' A' ' 38' ' ' LYS . 0.1 OUTLIER -42.78 -61.7 1.19 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.11 . . . . 0.0 110.302 179.98 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 7.5 t-20 -57.53 -29.81 64.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.286 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' CYS . . . . . 0.442 ' HA ' ' CB ' ' A' ' 47' ' ' ALA . 4.7 t -68.32 -23.67 64.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 108.293 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 3.8 ttpm? -64.24 -40.09 95.31 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 109.335 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 4.9 mttt -92.02 -13.23 31.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.442 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -58.4 -58.18 9.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.283 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.9 t70 -158.07 44.16 0.31 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.7 m -143.84 20.18 1.81 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 108.346 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.539 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.7 OUTLIER -68.33 -49.67 31.62 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 110.3 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.539 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -75.03 -38.22 1.67 Allowed 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.51 1.795 . . . . 0.0 111.001 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 78.2 mt-30 -60.57 -46.37 90.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.299 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 37.7 t0 -61.3 -36.11 79.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.143 . . . . 0.0 109.296 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . 0.42 ' C ' ' N ' ' A' ' 56' ' ' CYS . 7.6 mtpp -63.42 -60.81 2.88 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.13 . . . . 0.0 109.289 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 78.1 t -43.8 -27.73 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 56' ' ' CYS . . . . . 0.42 ' N ' ' C ' ' A' ' 54' ' ' LYS . 44.3 t -87.09 -59.88 2.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 0.0 108.297 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.409 ' C ' ' O ' ' A' ' 56' ' ' CYS . 0.3 OUTLIER -39.99 -33.43 0.21 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.554 1.159 . . . . 0.0 109.266 -179.97 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . 0.464 ' O ' ' N ' ' A' ' 61' ' ' MET . . . -66.3 -55.34 16.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.295 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.42 ' N ' ' O ' ' A' ' 56' ' ' CYS . 13.5 t -51.31 -27.9 10.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 108.284 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 15.6 mtp180 -82.14 -26.77 33.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.523 1.14 . . . . 0.0 110.362 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 61' ' ' MET . . . . . 0.464 ' N ' ' O ' ' A' ' 58' ' ' ALA . 0.0 OUTLIER -83.35 -12.08 56.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.52 1.137 . . . . 0.0 110.97 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 55.9 mttt -96.56 -59.74 1.76 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -46.14 -40.95 11.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 108.308 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . 0.449 ' NE2' ' C ' ' A' ' 95' ' ' LYS . 0.0 OUTLIER -48.96 -62.1 1.71 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.603 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.16 -36.83 84.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -56.65 -59.75 4.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.284 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 34.4 t -49.09 -45.9 43.93 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 108.308 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -57.21 -46.67 82.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 110.313 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -81.81 4.03 23.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 109.283 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -92.09 -70.76 0.68 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.094 . . . . 0.0 109.239 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 71' ' ' ASN . . . . . 0.432 ' O ' ' N ' ' A' ' 73' ' ' ALA . 8.9 m-80 -89.95 -55.1 3.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.559 1.162 . . . . 0.0 109.271 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 78.1 m -71.04 62.05 0.29 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.454 1.097 . . . . 0.0 108.29 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . 0.432 ' N ' ' O ' ' A' ' 71' ' ' ASN . . . -88.43 -31.34 18.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 1.152 . . . . 0.0 109.316 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -93.85 -50.46 5.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.011 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 12.1 mp0 -47.77 -25.64 1.32 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.107 . . . . 0.0 110.259 -179.945 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 23.0 m -116.9 100.93 53.62 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 108.34 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 166.15 29.86 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.485 1.782 . . . . 0.0 111.027 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.34 56.8 2.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -169.42 38.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.587 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -155.13 -177.32 6.45 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.566 1.166 . . . . 0.0 110.313 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 2.6 p80 -119.04 -48.71 2.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 109.622 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -158.02 79.44 0.84 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.29 179.928 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -69.74 154.41 42.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.002 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 23.2 t0 -57.44 -64.25 0.96 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.307 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 1.5 t -48.39 -31.12 5.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 110.41 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 49.2 t -72.15 -62.85 1.28 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.1 . . . . 0.0 108.286 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 50.1 mtp180 -44.92 -39.66 5.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -71.7 -53.86 12.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.094 . . . . 0.0 109.333 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 46.8 t -44.11 -41.16 5.42 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 1.136 . . . . 0.0 108.312 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 35.9 mtp -71.31 -60.79 2.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.979 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 11.0 ttmt -51.18 -25.41 5.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 99.6 m -66.54 -58.4 5.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 110.375 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 93' ' ' ASN . . . . . 0.449 ' O ' ' N ' ' A' ' 95' ' ' LYS . 6.9 m-80 -124.3 -64.55 1.11 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 109.358 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 94' ' ' CYS . . . . . 0.402 ' O ' ' C ' ' A' ' 95' ' ' LYS . 74.8 m -68.44 71.77 0.2 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 108.298 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.449 ' C ' ' NE2' ' A' ' 64' ' ' HIS . 2.0 tmtt? . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.296 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 15.9 t . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 15.4 p-10 -101.39 165.63 11.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 52.9 m -135.22 -48.59 0.72 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 108.321 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 5.1 mttt -51.33 -56.0 15.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.283 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -66.67 -54.57 21.71 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.47 1.106 . . . . 0.0 111.023 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -44.02 -39.3 4.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 0.794 . . . . 0.0 110.271 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . 1.239 ' SG ' ' SG ' ' A' ' 59' ' ' CYS . 6.5 t -75.86 77.25 2.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 108.265 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.423 ' O ' ' CB ' ' A' ' 18' ' ' GLU . 3.4 m -115.86 -43.88 2.97 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.094 . . . . 0.0 110.356 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.605 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -73.41 -45.38 7.66 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 110.439 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . 0.605 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.01 -26.58 10.76 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.49 1.784 . . . . 0.0 111.024 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 39.2 m -108.94 20.62 18.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 108.318 179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.538 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.6 OUTLIER -72.94 -49.14 7.7 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.327 179.937 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' PRO . . . . . 0.538 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -74.94 -3.75 14.38 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.518 1.799 . . . . 0.0 110.982 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.428 ' CD2' ' SG ' ' A' ' 56' ' ' CYS . 2.9 tp -93.74 -63.18 1.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 109.317 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 3.5 m -46.73 -53.74 11.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.095 . . . . 0.0 110.378 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.75 -36.36 36.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.401 ' SG ' ' OE1' ' A' ' 52' ' ' GLN . 1.8 t -63.6 -59.75 4.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 108.295 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.86 -47.86 70.59 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.584 1.178 . . . . 0.0 109.301 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.404 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -55.17 -68.47 0.19 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.468 1.105 . . . . 0.0 110.267 -179.972 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.85 -46.46 1.98 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 109.302 -179.954 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . 0.4 ' O ' ' N ' ' A' ' 31' ' ' CYS . 92.9 m -64.1 -52.23 60.21 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.462 1.101 . . . . 0.0 108.276 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -44.2 -49.47 9.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.331 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 35.8 mm-40 -54.29 -57.81 9.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 110.295 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.82 -20.36 63.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.05 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.4 ' N ' ' O ' ' A' ' 27' ' ' CYS . 69.7 m -107.89 51.08 0.75 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.098 . . . . 0.0 108.292 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -92.05 -56.85 2.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 110.318 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 76.5 p -74.07 -26.79 60.57 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.487 1.117 . . . . 0.0 110.397 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.1 m -48.76 115.91 1.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 109.993 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -46.34 -67.67 0.26 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 109.34 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -75.44 80.36 2.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 109.311 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.5 mtmt -63.25 -58.69 6.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.25 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.3 tttp -42.24 -60.44 1.46 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 15.9 m -47.38 -47.05 26.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.423 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 2.0 t -62.6 -51.67 66.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 0.0 108.334 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 27.1 mtm180 -53.24 -29.68 33.99 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.333 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.0 -52.97 7.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 110.302 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -47.92 -34.94 9.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 109.283 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' CYS . . . . . 0.644 ' SG ' ' SG ' ' A' ' 49' ' ' CYS . 46.1 t -50.3 -44.35 53.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.094 . . . . 0.0 108.263 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 9.9 tttt -50.0 -31.19 12.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.449 1.093 . . . . 0.0 109.279 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 3.7 mmtp -92.96 -25.63 17.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.149 . . . . 0.0 109.273 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -53.98 -59.61 4.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 12.0 t0 -179.34 54.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . 0.644 ' SG ' ' SG ' ' A' ' 44' ' ' CYS . 1.6 m -142.83 20.32 1.98 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 108.333 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.533 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.7 OUTLIER -70.04 -49.94 17.71 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 110.302 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.533 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.98 -26.42 10.97 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.523 1.802 . . . . 0.0 110.998 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 52' ' ' GLN . . . . . 0.403 ' CD ' ' O ' ' A' ' 19' ' ' PRO . 79.5 mt-30 -73.85 -49.37 25.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 6.3 t70 -61.65 -43.11 99.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.145 . . . . 0.0 109.298 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 57' ' ' ASP . 15.7 mtpt -53.51 -53.29 53.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.299 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 6.8 t -50.86 -30.39 8.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.44 1.087 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 56' ' ' CYS . . . . . 0.428 ' SG ' ' CD2' ' A' ' 20' ' ' LEU . 5.4 t -71.9 -35.1 69.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 108.308 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.449 ' N ' ' O ' ' A' ' 54' ' ' LYS . 52.1 t0 -61.59 -53.62 53.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 0.0 109.312 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -57.19 -27.71 62.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 1.239 ' SG ' ' SG ' ' A' ' 13' ' ' CYS . 15.7 t -72.48 -57.3 4.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 108.304 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 5.1 mtt85 -60.12 -24.84 64.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 110.267 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -78.45 -49.96 12.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 110.974 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.47 -54.51 27.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.321 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 42.0 t -42.26 -59.7 1.72 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 0.0 108.272 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.3 t-160 -42.51 -69.12 0.15 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 1.146 . . . . 0.0 109.635 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 5.2 mttp -49.24 -40.85 35.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.301 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 66' ' ' ALA . . . . . 0.469 ' O ' ' CB ' ' A' ' 70' ' ' ALA . . . -59.22 -44.93 92.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.298 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 67' ' ' CYS . . . . . 0.424 ' O ' ' N ' ' A' ' 71' ' ' ASN . 0.8 OUTLIER -67.75 -44.98 76.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 108.287 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . 0.472 ' HB2' ' CE ' ' A' ' 90' ' ' MET . 2.6 ttt180 -53.84 -60.41 3.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.293 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -61.25 -39.34 89.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 109.349 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . 0.469 ' CB ' ' O ' ' A' ' 66' ' ' ALA . . . -66.94 -86.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 0.0 109.32 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 71' ' ' ASN . . . . . 0.424 ' N ' ' O ' ' A' ' 67' ' ' CYS . 0.5 OUTLIER -43.09 -69.19 0.14 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 179.976 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 72' ' ' CYS . . . . . 0.452 ' SG ' ' N ' ' A' ' 90' ' ' MET . 39.5 m -79.02 79.48 5.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 108.297 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -95.2 -51.27 4.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.1 m -97.63 33.88 1.96 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 0.0 109.998 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 75' ' ' GLU . . . . . 0.472 ' O ' ' CG2' ' A' ' 85' ' ' THR . 4.2 mm-40 -123.77 -39.8 2.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.137 . . . . 0.0 110.318 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.8 m -98.67 109.28 52.58 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 108.27 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -163.04 0.17 Allowed 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.484 1.781 . . . . 0.0 110.985 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.96 159.83 15.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.321 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 47.53 63.61 1.92 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 109.595 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -153.14 154.44 34.8 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.537 1.148 . . . . 0.0 110.311 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 16.8 m-70 -100.43 78.51 2.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.597 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 3.2 mtmp? 44.69 88.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.292 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 88.3 p -64.18 164.45 10.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 109.997 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 1.8 p-10 -64.33 -48.9 73.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 109.259 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 85' ' ' THR . . . . . 0.472 ' CG2' ' O ' ' A' ' 75' ' ' GLU . 1.1 t -53.47 -39.83 64.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.358 -179.931 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . 0.412 ' N ' HG21 ' A' ' 85' ' ' THR . 52.1 t -65.92 -65.76 0.64 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 108.316 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 31.6 mtp180 -51.76 -27.8 13.29 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.488 1.117 . . . . 0.0 110.325 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 88' ' ' ALA . . . . . 0.434 ' O ' ' CB ' ' A' ' 91' ' ' LYS . . . -77.59 -43.76 30.62 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -59.24 -60.58 3.63 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.55 1.156 . . . . 0.0 108.277 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 90' ' ' MET . . . . . 0.472 ' CE ' ' HB2' ' A' ' 68' ' ' ARG . 73.4 mtp -46.7 -25.89 0.82 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.537 1.148 . . . . 0.0 110.97 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . 0.434 ' CB ' ' O ' ' A' ' 88' ' ' ALA . 5.8 tttt -48.68 -61.28 2.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 26.0 m -97.99 -15.62 20.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 110.361 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 66.4 m-80 -102.1 31.41 3.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.307 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER 176.65 95.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.143 . . . . 0.0 108.31 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 36.9 t . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 18.4 t0 -159.87 36.28 0.18 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.501 1.126 . . . . 0.0 109.257 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' CYS . . . . . 0.881 ' SG ' ' SG ' ' A' ' 59' ' ' CYS . 0.5 OUTLIER 45.95 41.15 7.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 108.279 179.97 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 0.468 ' CG ' ' N ' ' A' ' 11' ' ' GLY . 4.5 pttp -82.02 -50.26 9.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.348 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . 0.468 ' N ' ' CG ' ' A' ' 10' ' ' LYS . . . -93.86 0.62 67.36 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.464 1.103 . . . . 0.0 110.998 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -108.34 1.41 21.82 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.43 0.723 . . . . 0.0 110.286 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . 0.663 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 56.3 m -116.02 65.38 0.7 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 108.293 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.7 m -115.92 -47.27 2.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 110.438 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.579 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -75.3 -46.82 4.49 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 110.377 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' PRO . . . . . 0.579 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -74.97 -8.28 19.96 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.486 1.782 . . . . 0.0 111.001 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 87.9 m -127.76 14.46 6.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 108.262 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.455 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.0 OUTLIER -66.51 -54.47 23.7 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 110.268 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' PRO . . . . . 0.455 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -74.98 -32.1 5.68 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.466 1.772 . . . . 0.0 111.036 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.464 ' C ' ' CD2' ' A' ' 20' ' ' LEU . 0.0 OUTLIER -63.92 -59.55 4.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 12.4 m -50.99 -51.25 54.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 110.355 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.85 -38.07 33.59 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 109.312 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -66.53 -52.5 45.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 108.311 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -57.57 -46.38 84.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 109.317 179.946 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -56.11 -66.98 0.34 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.457 1.098 . . . . 0.0 110.282 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 8.6 tmtt? -39.51 -38.74 0.62 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.277 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 71.1 m -68.72 -59.92 2.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 0.0 108.29 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -42.01 -47.83 4.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 44.3 mm-40 -56.75 -54.08 50.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 110.338 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -64.87 -19.21 65.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.994 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.491 ' O ' ' CD ' ' A' ' 37' ' ' LYS . 98.0 m -118.53 59.4 0.81 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 108.284 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -95.88 -59.83 1.77 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 110.293 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 10.6 t -77.71 -7.41 56.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.397 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.13 115.02 4.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.967 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.75 -67.92 0.22 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 109.268 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -81.52 83.42 7.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . 0.491 ' CD ' ' O ' ' A' ' 31' ' ' CYS . 14.9 mtmm -68.48 -52.39 32.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -44.94 -51.63 9.56 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 99.3 m -68.21 -58.15 4.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.582 1.176 . . . . 0.0 110.386 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 16.8 t -41.7 -55.15 3.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.466 1.104 . . . . 0.0 108.299 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' ARG . . . . . 0.434 ' O ' ' N ' ' A' ' 44' ' ' CYS . 60.6 mtm180 -59.19 -54.28 48.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.095 . . . . 0.0 110.305 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . 0.409 ' O ' ' N ' ' A' ' 45' ' ' LYS . 0.0 OUTLIER -43.07 -58.87 2.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.097 . . . . 0.0 110.303 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 3.4 t-20 -52.81 -32.67 45.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.317 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' CYS . . . . . 0.434 ' N ' ' O ' ' A' ' 41' ' ' ARG . 10.9 t -76.21 -29.0 57.44 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.488 1.118 . . . . 0.0 108.333 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . 0.409 ' N ' ' O ' ' A' ' 42' ' ' ARG . 0.0 OUTLIER -66.93 -29.73 69.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.321 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . 0.463 ' HD2' ' CG ' ' A' ' 50' ' ' GLU . 2.7 mmmm -90.95 -14.02 32.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -58.07 -60.59 3.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 5.8 t70 -159.1 51.35 0.37 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.274 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -150.67 31.51 0.64 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 108.331 179.932 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 50' ' ' GLU . . . . . 0.549 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.1 OUTLIER -78.29 -48.97 1.9 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.303 -179.979 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 51' ' ' PRO . . . . . 0.549 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.5 Cg_endo -74.94 -24.38 13.01 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.512 1.796 . . . . 0.0 111.014 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 34.6 mt-30 -76.53 -55.79 5.21 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 110.292 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.5 t70 -53.07 -29.95 33.27 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 57' ' ' ASP . 2.1 mttm -71.63 -64.37 0.94 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.155 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 76.4 t -40.9 -33.73 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 109.304 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 56' ' ' CYS . . . . . 0.432 ' SG ' ' CD1' ' A' ' 20' ' ' LEU . 1.2 t -59.85 -54.92 40.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 108.322 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 57' ' ' ASP . . . . . 0.445 ' N ' ' O ' ' A' ' 54' ' ' LYS . 5.3 t0 -50.78 -42.93 58.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.443 1.09 . . . . 0.0 109.339 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -51.29 -47.71 62.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.288 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 59' ' ' CYS . . . . . 0.881 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 16.2 t -54.08 -56.75 15.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.133 . . . . 0.0 108.325 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 97.0 mtt180 -59.34 -34.7 72.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 110.342 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 2.3 ttp -64.37 -49.51 71.34 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 0.0 111.017 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.77 -41.97 95.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 63' ' ' CYS . . . . . 0.504 ' O ' ' CB ' ' A' ' 67' ' ' CYS . 1.1 m -60.22 -27.14 66.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 108.3 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -63.05 -44.07 96.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.655 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.55 -34.4 21.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.082 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -70.02 -27.84 65.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 67' ' ' CYS . . . . . 0.504 ' CB ' ' O ' ' A' ' 63' ' ' CYS . 52.6 t -85.03 -16.45 40.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 108.331 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.48 -34.13 54.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 110.289 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -88.8 -23.01 22.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.359 179.937 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -76.08 -87.86 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.297 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -53.54 -71.35 0.07 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 86.5 m -72.07 157.69 37.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 108.273 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -172.51 -51.01 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.31 -37.68 60.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.115 . . . . 0.0 109.977 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 3.1 mp0 -65.97 -33.79 76.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.335 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -111.14 102.75 53.7 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.487 1.117 . . . . 0.0 108.294 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 -172.99 1.4 Allowed 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.476 1.777 . . . . 0.0 111.013 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -97.18 60.57 1.68 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 109.267 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 178.52 50.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.6 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -173.06 151.93 2.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.329 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 12.8 p80 -104.88 -56.62 2.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.45 1.094 . . . . 0.0 109.591 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -129.41 67.62 1.43 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.123 . . . . 0.0 109.341 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 17.1 t -65.23 151.48 46.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.984 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -57.38 -63.89 1.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 11.1 t -52.23 -39.72 60.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.153 . . . . 0.0 110.442 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 51.7 t -58.62 -62.3 1.96 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 108.281 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 39.8 mtp180 -45.67 -42.29 11.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 110.28 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -60.94 -43.78 98.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.303 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 89' ' ' CYS . . . . . 0.434 ' O ' ' N ' ' A' ' 93' ' ' ASN . 15.0 t -67.1 -58.84 4.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 108.307 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 8.5 mtp -57.97 -18.76 25.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 111.022 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.62 -37.36 70.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.544 1.152 . . . . 0.0 109.303 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.4 m -103.28 -59.16 1.76 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.417 1.073 . . . . 0.0 110.418 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 93' ' ' ASN . . . . . 0.434 ' N ' ' O ' ' A' ' 89' ' ' CYS . 1.9 m-80 -48.36 -39.89 23.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 109.273 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 2.0 t -131.59 -141.51 0.22 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 108.318 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.151 . . . . 0.0 109.269 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 7.5 mm . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 63.8 p -124.9 167.74 14.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 110.029 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -75.25 89.47 2.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.089 . . . . 0.0 110.265 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 7.9 m-85 -167.6 173.1 8.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 110.953 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . 67.15 165.19 0.12 Allowed Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 109.256 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 154.1 42.41 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.508 1.794 . . . . 0.0 111.018 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 90.2 t -104.49 156.34 5.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.444 1.09 . . . . 0.0 109.328 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 67.6 m-20 -108.37 -175.12 2.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.252 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 26.5 m -147.06 -50.68 0.2 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.555 1.16 . . . . 0.0 108.303 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.71 -57.4 4.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.105 . . . . 0.0 109.315 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -63.8 -37.38 94.59 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.551 1.157 . . . . 0.0 110.991 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 8.8 mm-40 -82.02 59.11 4.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 0.756 . . . . 0.0 110.335 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 33.4 m -160.41 50.43 0.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 108.365 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.406 ' O ' ' N ' ' A' ' 18' ' ' GLU . 3.6 m -97.56 -38.67 9.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 110.381 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.549 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -65.7 -48.04 64.92 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 110.389 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . 0.549 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.04 -16.77 19.93 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.445 1.761 . . . . 0.0 110.992 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 8.0 m -119.0 27.72 8.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 108.291 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.504 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.2 OUTLIER -75.7 -51.02 3.19 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 110.272 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . 0.504 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -75.01 -30.9 6.66 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.547 1.814 . . . . 0.0 111.007 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 2.5 tp -64.46 -63.05 1.23 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.4 m -47.01 -48.35 21.88 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.464 1.102 . . . . 0.0 110.391 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.71 -33.4 66.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.321 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.7 t -67.63 -53.03 31.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.437 1.086 . . . . 0.0 108.291 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.1 mtpm? -57.29 -47.68 80.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.288 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -56.51 -68.77 0.19 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -39.9 -42.6 1.36 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . 0.429 ' O ' ' N ' ' A' ' 31' ' ' CYS . 73.6 m -67.22 -54.32 22.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 108.324 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.407 ' C ' ' O ' ' A' ' 27' ' ' CYS . . . -40.14 -44.0 1.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.32 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 37.9 mm-40 -64.23 -55.08 24.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 110.283 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.51 -24.12 65.08 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 110.005 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 27' ' ' CYS . 91.3 m -108.15 50.85 0.76 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 108.333 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -81.39 124.28 29.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 110.325 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 45.3 p 45.46 30.41 0.73 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 110.432 -179.943 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -79.95 152.12 29.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.092 . . . . 0.0 109.976 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -54.95 111.64 0.88 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.293 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 6.9 m-20 65.13 66.14 0.56 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -41.16 -57.57 2.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 2.4 mptp? -41.45 -68.88 0.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.295 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 37.7 m -43.26 -56.66 3.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 110.375 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 16.9 t -46.18 -65.03 0.61 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 108.306 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 6.2 mtm180 -50.05 -49.94 49.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 110.287 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.74 -49.69 19.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 110.326 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 2.1 m-20 -64.74 -38.86 92.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.248 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 4.5 t -66.53 -22.69 66.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 108.271 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.84 -18.25 60.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.3 tppp? -95.18 -24.6 16.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.325 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -46.76 -60.86 2.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 109.268 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -161.3 41.9 0.15 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.302 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.8 m -128.94 24.74 5.64 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 0.0 108.286 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.534 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.9 OUTLIER -78.96 -49.67 1.5 Allowed Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.263 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.534 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -74.97 -38.48 1.59 Allowed 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.542 1.811 . . . . 0.0 110.988 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 83.7 mt-30 -60.18 -46.59 89.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.327 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 39.1 t0 -61.51 -41.63 97.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.25 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 63.9 mttt -56.25 -54.16 48.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.335 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 44.6 t -46.73 -34.85 2.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.578 1.174 . . . . 0.0 109.302 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' CYS . . . . . . . . . . . . . 4.0 t -62.26 -64.16 1.01 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 108.3 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.439 ' O ' ' N ' ' A' ' 61' ' ' MET . 28.2 t0 -42.28 -53.89 3.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.111 . . . . 0.0 109.334 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -41.66 -52.43 3.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.341 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.472 ' HB2' ' CG ' ' A' ' 16' ' ' PRO . 40.2 t -53.44 -56.6 15.51 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 108.297 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 9.6 mtt180 -57.04 -29.55 63.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 110.319 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.439 ' N ' ' O ' ' A' ' 57' ' ' ASP . 0.1 OUTLIER -76.48 -46.87 24.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 110.99 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.24 -56.82 8.27 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.263 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 11.4 t -43.19 -48.81 6.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 108.297 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -45.39 -50.33 12.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.591 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 1.2 ttmm -74.05 -52.95 11.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -44.44 -45.45 9.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.273 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 19.8 t -59.04 -60.71 3.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 108.256 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 9.2 ttm180 -43.27 -59.62 2.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.115 . . . . 0.0 110.275 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -58.99 -32.03 69.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 109.298 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 71' ' ' ASN . . . -75.46 -94.58 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 70' ' ' ALA . 6.5 m-80 -40.21 -72.8 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 84.2 m -71.09 172.41 9.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.115 . . . . 0.0 108.284 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -177.93 -46.98 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.115 . . . . 0.0 109.269 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -87.69 -32.69 19.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.992 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.9 mm-40 -73.18 -14.43 61.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 110.279 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.9 m -140.71 107.66 6.47 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 108.271 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -171.63 1.04 Allowed 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.497 1.788 . . . . 0.0 111.019 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 1.4 mtpt -57.32 -66.12 0.51 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 13.0 m170 -108.86 122.05 46.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.588 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -132.39 -165.49 1.6 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 110.301 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -159.24 70.8 0.49 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.56 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 18.6 mtmt 56.95 59.28 3.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.3 t -68.7 140.12 55.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 109.974 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 26.6 m-20 -66.72 -54.31 24.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.261 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -55.24 -20.68 11.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.125 . . . . 0.0 110.381 -179.939 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 35.1 t -80.67 -62.39 1.69 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 108.286 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . 0.409 ' O ' ' CB ' ' A' ' 91' ' ' LYS . 65.3 mtp180 -51.55 -26.83 9.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 0.0 110.292 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -79.59 -36.57 37.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.257 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 19.0 t -70.55 -55.13 9.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 108.249 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 6.5 mmm -60.94 -29.96 69.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 111.015 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . 0.409 ' CB ' ' O ' ' A' ' 87' ' ' ARG . 40.9 tttt -62.23 -46.38 89.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.442 1.089 . . . . 0.0 109.302 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.9 m -82.44 -57.85 3.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 110.414 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -57.84 -66.6 0.45 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 1.16 . . . . 0.0 109.305 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -72.19 71.78 0.88 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.538 1.149 . . . . 0.0 108.332 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.449 1.093 . . . . 0.0 109.289 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 9.4 t -167.69 162.1 13.81 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.011 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -107.86 -60.27 1.73 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 110.267 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -110.15 124.79 52.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.167 . . . . 0.0 110.982 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -165.87 167.45 8.86 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 109.295 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 -162.99 0.17 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.507 1.793 . . . . 0.0 111.021 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.401 ' O ' ' C ' ' A' ' 8' ' ' ASP . 11.8 p -106.64 -26.08 3.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.247 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 7' ' ' VAL . 0.4 OUTLIER 40.02 85.59 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.408 ' O ' ' C ' ' A' ' 10' ' ' LYS . 12.5 m -42.36 -73.63 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 108.268 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 9' ' ' CYS . 0.7 OUTLIER 39.08 -106.57 0.05 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 109.318 -179.943 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . 0.406 ' C ' ' N ' ' A' ' 13' ' ' CYS . . . -44.31 -55.11 6.02 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.491 1.12 . . . . 0.0 110.973 -179.923 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.4 mp0 -43.22 -26.67 0.18 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 0.796 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 0.406 ' N ' ' C ' ' A' ' 11' ' ' GLY . 56.6 m -104.71 56.58 0.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 108.325 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.434 ' O ' ' N ' ' A' ' 18' ' ' GLU . 1.1 m -111.66 -44.04 3.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.133 . . . . 0.0 110.411 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.57 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -67.9 -47.42 42.52 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 110.392 179.967 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . 0.57 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.03 -10.58 21.22 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.538 1.81 . . . . 0.0 110.989 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 21.2 m -122.88 17.6 10.17 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.52 1.137 . . . . 0.0 108.271 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.495 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 1.1 tt0 -72.5 -51.91 6.98 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.448 1.092 . . . . 0.0 110.285 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . 0.495 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.1 Cg_endo -75.03 -38.05 1.74 Allowed 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.497 1.788 . . . . 0.0 110.978 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.429 HD21 ' CB ' ' A' ' 56' ' ' CYS . 2.2 tp -56.8 -58.96 5.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.435 1.085 . . . . 0.0 109.291 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 2.0 m -50.72 -51.58 48.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 110.397 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -53.18 -33.01 50.78 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.345 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -64.45 -60.22 3.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 108.29 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -50.73 -47.81 59.13 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 109.328 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.448 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.3 OUTLIER -56.81 -68.67 0.2 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.092 . . . . 0.0 110.3 179.974 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -39.95 -44.93 1.78 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 31' ' ' CYS . 70.7 m -64.46 -50.0 69.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 108.303 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 25' ' ' GLU . . . -45.01 -56.65 4.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 109.295 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -54.07 -60.27 3.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 110.288 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -56.3 -18.69 11.44 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.515 1.134 . . . . 0.0 110.001 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 27' ' ' CYS . 81.1 m -113.68 55.5 0.72 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 108.309 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -88.38 123.85 33.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 110.319 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 72.2 p 47.08 31.41 1.59 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 110.432 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.437 ' O ' ' N ' ' A' ' 36' ' ' ASP . 0.2 OUTLIER -79.24 54.15 1.61 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.975 -179.986 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . 64.95 -78.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.326 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . 0.437 ' N ' ' O ' ' A' ' 34' ' ' SER . 2.7 m-20 -116.19 73.92 0.87 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.269 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 36' ' ' ASP . 5.8 mtpt -40.42 -56.24 2.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -41.54 -68.42 0.19 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 10.3 m -46.51 -49.59 18.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.431 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 7.2 t -50.5 -57.33 8.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 108.304 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 44' ' ' CYS . 67.6 mtp180 -58.91 -53.18 61.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.13 . . . . 0.0 110.276 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 5.0 mtm180 -44.98 -45.5 10.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -69.85 -32.24 70.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 41' ' ' ARG . 4.7 t -70.28 -23.86 62.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 108.326 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -62.81 -38.73 91.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . 0.441 ' HD3' ' CG ' ' A' ' 50' ' ' GLU . 12.5 mmtt -92.18 -7.67 47.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.401 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -68.69 -56.65 7.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 109.329 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.7 t70 -156.79 47.19 0.43 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.156 . . . . 0.0 109.296 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.8 m -146.5 28.71 1.06 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.093 . . . . 0.0 108.297 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.513 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.1 OUTLIER -78.2 -50.26 1.78 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 110.282 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.513 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -75.04 -40.95 0.73 Allowed 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.528 1.804 . . . . 0.0 111.025 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 81.2 mt-30 -57.25 -42.99 82.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 110.366 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 38.8 t0 -64.33 -37.28 86.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.302 179.939 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 14.7 mtpt -61.75 -56.78 15.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.293 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 73.6 t -46.96 -31.59 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.449 1.093 . . . . 0.0 109.27 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' CYS . . . . . 0.429 ' CB ' HD21 ' A' ' 20' ' ' LEU . 47.9 t -73.16 -61.6 1.76 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.123 . . . . 0.0 108.324 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 37.3 t0 -42.4 -48.62 5.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . 0.403 ' O ' ' N ' ' A' ' 62' ' ' LYS . . . -42.82 -50.5 5.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.45 ' HB2' ' CG ' ' A' ' 16' ' ' PRO . 20.1 t -54.64 -68.26 0.2 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 108.296 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 54.8 mtp180 -46.21 -29.87 1.76 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.266 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -78.39 -34.48 48.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 111.019 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 59' ' ' CYS . 0.0 OUTLIER -83.63 -55.63 4.17 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.129 . . . . 0.0 109.266 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' CYS . . . . . 0.408 ' N ' ' O ' ' A' ' 59' ' ' CYS . 1.5 t -41.77 -43.77 3.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 108.275 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 3.8 t-160 -52.37 -65.09 0.62 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 109.58 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.9 -54.44 46.14 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.488 1.118 . . . . 0.0 109.302 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -46.44 -33.29 3.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 109.29 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 67' ' ' CYS . . . . . 0.425 ' O ' ' N ' ' A' ' 71' ' ' ASN . 0.7 OUTLIER -75.07 -47.17 30.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 108.273 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 2.9 ttt-85 -48.43 -59.94 3.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 110.314 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -61.33 -41.41 96.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.253 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -65.55 -88.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.311 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . 0.425 ' N ' ' O ' ' A' ' 67' ' ' CYS . 1.2 m-80 -40.44 -67.71 0.22 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 109.3 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 72' ' ' CYS . . . . . 0.419 ' CB ' ' SG ' ' A' ' 76' ' ' CYS . 4.2 m -81.29 77.16 8.2 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.5 1.125 . . . . 0.0 108.288 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -87.31 -24.36 24.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -109.51 -44.58 3.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.007 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.0 mp0 -61.06 -18.43 57.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.287 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 76' ' ' CYS . . . . . 0.419 ' SG ' ' CB ' ' A' ' 72' ' ' CYS . 8.5 m -137.21 99.67 9.78 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 108.327 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.98 179.33 6.19 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.484 1.781 . . . . 0.0 110.979 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -90.42 52.86 2.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 109.319 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 11.7 t-160 -166.53 -63.16 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.567 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -76.37 129.91 37.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.328 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 2.7 p80 -134.05 32.59 3.46 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 109.611 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . 0.438 ' CG ' ' O ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -155.25 48.54 0.54 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.351 179.956 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 5.5 p -109.25 136.33 48.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 110.008 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 21.8 m-20 -53.51 -45.73 69.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 1.145 . . . . 0.0 109.33 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -58.61 -20.62 49.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 110.351 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 48.4 t -88.45 -64.97 1.07 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 108.303 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 35.0 mtp85 -47.48 -25.99 1.25 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 0.0 110.348 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 88' ' ' ALA . . . . . 0.489 ' O ' ' CB ' ' A' ' 91' ' ' LYS . . . -78.91 -56.02 4.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 2.5 t -48.56 -60.43 2.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 108.279 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 32.8 mtp -47.59 -34.43 7.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 110.969 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . 0.489 ' CB ' ' O ' ' A' ' 88' ' ' ALA . 2.6 ttpp -44.3 -56.22 4.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 3.1 m -95.17 -57.96 2.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.37 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 4.3 m-80 -41.83 -59.21 1.76 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.345 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 88.0 m -95.2 72.19 3.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 108.336 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.437 1.085 . . . . 0.0 109.303 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 7.0 mt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.245 -0.65 . . . . 0.0 109.245 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 66.0 p -136.49 89.52 2.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.991 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -119.4 147.48 44.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 0.0 110.279 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER 56.41 167.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.999 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . 67.99 152.82 0.13 Allowed Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 174.17 13.24 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.509 1.794 . . . . 0.0 111.013 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 6.5 p -65.39 -18.88 24.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.558 1.161 . . . . 0.0 109.283 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 9.0 t70 46.52 70.45 0.39 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 109.28 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 22.5 m -54.98 -42.83 72.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 108.302 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.8 -61.33 2.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -62.6 -48.57 80.66 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.549 1.155 . . . . 0.0 111.02 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -51.82 -33.83 37.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.427 0.722 . . . . 0.0 110.299 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 0.405 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 98.4 m -90.57 67.58 6.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 0.0 108.285 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.452 ' O ' ' N ' ' A' ' 18' ' ' GLU . 1.6 m -97.83 -40.3 8.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 110.376 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.594 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -68.43 -45.74 36.96 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.416 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . 0.594 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.02 -11.79 21.44 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.495 1.787 . . . . 0.0 111.006 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . 0.405 ' SG ' ' O ' ' A' ' 13' ' ' CYS . 8.0 m -124.29 19.91 8.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 108.328 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.515 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 2.2 tt0 -67.08 -51.0 38.68 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.494 1.121 . . . . 0.0 110.331 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . 0.515 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -75.02 -42.43 0.51 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.504 1.792 . . . . 0.0 110.975 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.465 HD21 ' CB ' ' A' ' 56' ' ' CYS . 1.9 tp -53.64 -58.45 7.14 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.277 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 17.1 m -51.0 -51.86 48.69 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 110.413 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.0 -27.63 8.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -69.71 -65.37 0.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 108.289 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 5.9 mtpt -51.16 -48.52 61.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 109.343 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.434 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.2 OUTLIER -50.99 -65.98 0.46 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.31 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 10.8 tttt -39.52 -44.81 1.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.15 . . . . 0.0 109.291 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 21.9 m -67.69 -50.24 58.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 108.338 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.434 ' N ' ' O ' ' A' ' 25' ' ' GLU . . . -47.09 -41.93 18.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.117 . . . . 0.0 109.284 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 24.5 mm-40 -63.37 -51.43 65.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 110.309 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.2 -30.36 70.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 110.012 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . 0.433 ' O ' ' CG ' ' A' ' 37' ' ' LYS . 1.8 m -98.9 48.54 0.96 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.498 1.124 . . . . 0.0 108.28 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -42.62 -35.94 1.25 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' THR . . . . . 0.416 ' OG1' ' N ' ' A' ' 34' ' ' SER . 19.7 p -144.42 -58.62 0.37 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.395 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.416 ' N ' ' OG1' ' A' ' 33' ' ' THR . 5.0 t 50.86 -179.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.526 1.142 . . . . 0.0 109.976 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -82.62 -43.36 17.07 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -131.75 69.31 1.48 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 109.284 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.433 ' CG ' ' O ' ' A' ' 31' ' ' CYS . 0.0 OUTLIER -44.14 -53.52 6.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.48 -69.88 0.12 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 0.0 109.286 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 33.0 m -47.18 -47.14 24.08 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 110.423 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -52.27 -63.47 1.13 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.12 . . . . 0.0 108.32 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 28.0 mtp180 -44.34 -41.72 6.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.268 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.72 -55.71 13.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.296 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . 0.415 ' O ' ' N ' ' A' ' 46' ' ' LYS . 2.9 m-80 -47.35 -42.28 21.17 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.449 1.093 . . . . 0.0 109.333 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' CYS . . . . . 0.46 ' HA ' ' CB ' ' A' ' 47' ' ' ALA . 49.3 t -47.5 -35.05 8.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 108.29 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -56.12 -41.92 76.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.282 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . 0.415 ' N ' ' O ' ' A' ' 43' ' ' ASN . 5.4 mmtt -88.22 -25.45 22.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 109.284 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.46 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -47.02 -61.3 1.94 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 109.294 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 9.2 m-20 -168.87 46.22 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 109.252 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 44' ' ' CYS . 1.7 m -141.52 39.47 1.71 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 108.323 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.552 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.5 OUTLIER -78.81 -48.34 1.69 Allowed Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.329 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.552 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.6 Cg_endo -74.93 -52.01 0.11 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.505 1.792 . . . . 0.0 111.032 179.934 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 78.0 mt-30 -47.02 -43.05 19.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 110.322 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 9.6 t70 -64.47 -39.87 94.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . 0.403 ' C ' ' N ' ' A' ' 56' ' ' CYS . 18.9 mttt -61.71 -58.66 7.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.264 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 69.2 t -44.9 -28.1 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' CYS . . . . . 0.465 ' CB ' HD21 ' A' ' 20' ' ' LEU . 4.5 t -83.36 -59.6 2.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 108.276 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -40.49 -29.83 0.1 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.317 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . 0.442 ' N ' ' C ' ' A' ' 56' ' ' CYS . . . -59.26 -55.61 32.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.445 ' HB2' ' CG ' ' A' ' 16' ' ' PRO . 14.7 t -52.67 -61.84 2.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 108.28 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 17.4 mtp180 -47.6 -48.57 28.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.107 . . . . 0.0 110.315 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -51.64 -36.65 46.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 111.006 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.48 -53.95 4.87 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.099 . . . . 0.0 109.321 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 46.8 t -44.13 -51.32 8.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 108.292 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.528 ' CE1' ' HE1' ' A' ' 90' ' ' MET . 2.3 t-80 -45.09 -68.53 0.19 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.099 . . . . 0.0 109.571 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 9.4 mtpt -54.24 -47.82 71.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -44.4 -59.02 2.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.12 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 29.5 t -55.55 -44.73 77.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.1 . . . . 0.0 108.323 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 8.4 ttm180 -44.87 -32.73 1.69 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.49 1.119 . . . . 0.0 110.347 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -101.22 -31.99 10.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -61.71 -74.42 0.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.288 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 3.9 m-80 -75.07 -64.81 0.97 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 109.332 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 64.1 m -76.78 164.74 25.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 108.29 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -167.8 -63.95 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.68 -38.64 77.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.125 . . . . 0.0 110.004 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -60.63 -25.06 66.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 110.234 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -137.26 82.33 29.5 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.136 . . . . 0.0 108.302 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -167.05 0.38 Allowed 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.519 1.799 . . . . 0.0 110.987 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . 0.485 ' O ' ' CB ' ' A' ' 79' ' ' HIS . 0.0 OUTLIER -50.94 116.03 1.79 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . 0.485 ' CB ' ' O ' ' A' ' 78' ' ' LYS . 1.3 t-160 85.79 179.33 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.524 1.14 . . . . 0.0 109.604 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 3.6 mp0 65.63 131.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.319 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 5.2 p80 -128.46 -51.11 1.28 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.409 1.068 . . . . 0.0 109.615 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -95.16 64.52 2.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.292 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.2 t -94.98 143.28 26.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.958 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -45.41 -63.71 0.89 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.456 1.098 . . . . 0.0 109.262 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 85' ' ' THR . . . . . 0.466 ' CG2' ' N ' ' A' ' 86' ' ' CYS . 14.1 t -59.17 -52.06 67.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 110.415 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.466 ' N ' ' CG2' ' A' ' 85' ' ' THR . 30.4 t -46.66 -64.26 0.81 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 108.297 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 36.8 mtp180 -38.63 -44.88 1.02 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 110.257 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -65.88 -56.74 10.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 39.1 t -46.07 -41.76 12.62 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 108.329 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 90' ' ' MET . . . . . 0.528 ' HE1' ' CE1' ' A' ' 64' ' ' HIS . 34.7 mtp -66.94 -61.93 1.69 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 110.966 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 40.0 tttt -47.66 -29.47 3.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.35 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 32.3 m -66.43 -55.48 15.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.15 . . . . 0.0 110.353 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 5.4 m-80 -116.83 -65.8 1.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.151 . . . . 0.0 109.327 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 3.9 m -70.58 69.28 0.41 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.512 1.132 . . . . 0.0 108.303 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 3.3 mttp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 179.989 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 1.2 tt . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER 177.85 160.45 0.51 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.997 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.435 ' C ' ' CG ' ' A' ' 4' ' ' PHE . 5.0 mt-10 -158.41 111.98 2.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.299 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.435 ' CG ' ' C ' ' A' ' 3' ' ' GLU . 4.7 m-85 68.67 -61.34 0.41 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 110.975 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . 64.34 154.2 0.12 Allowed Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.102 . . . . 0.0 109.31 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 153.71 41.9 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.516 1.798 . . . . 0.0 110.991 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 74.3 t -86.63 142.38 13.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.512 1.132 . . . . 0.0 109.327 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 9.7 t0 -141.73 121.53 13.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.407 ' O ' ' C ' ' A' ' 10' ' ' LYS . 7.9 m -47.04 -73.71 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.09 . . . . 0.0 108.3 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.416 ' HG3' ' N ' ' A' ' 11' ' ' GLY . 0.8 OUTLIER 38.36 -106.45 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.283 -179.946 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . 0.416 ' N ' ' HG3' ' A' ' 10' ' ' LYS . . . -45.68 -54.82 7.5 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.531 1.144 . . . . 0.0 110.973 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.3 mt-30 -43.13 -26.81 0.18 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 0.76 . . . . 0.0 110.327 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 0.412 ' N ' ' C ' ' A' ' 11' ' ' GLY . 47.3 m -104.55 52.35 0.75 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 0.0 108.31 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.429 ' O ' ' N ' ' A' ' 18' ' ' GLU . 1.6 m -110.38 -36.91 5.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 110.425 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.563 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -72.54 -47.54 9.62 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.154 . . . . 0.0 110.412 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . 0.563 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.03 -15.62 20.57 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.522 1.801 . . . . 0.0 111.005 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 12.5 m -116.85 11.95 14.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 108.322 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.491 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.2 OUTLIER -64.88 -51.95 53.39 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.279 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . 0.491 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -74.93 -40.95 0.76 Allowed 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.496 1.787 . . . . 0.0 111.022 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 2.9 tp -53.01 -54.97 27.29 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.351 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.7 m -53.7 -60.99 2.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.425 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.93 -29.79 9.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.9 t -65.33 -62.21 1.67 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 108.312 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.94 -47.22 74.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.409 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -53.24 -65.77 0.5 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 110.271 -179.966 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.409 ' C ' ' O ' ' A' ' 25' ' ' GLU . 3.9 tttt -39.35 -43.65 1.21 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.1 . . . . 0.0 109.314 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 2.3 m -69.44 -54.23 15.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 108.287 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -43.55 -42.99 5.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 109.322 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 38.2 mm-40 -62.61 -50.9 69.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 110.307 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.89 -22.73 65.81 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.019 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.8 m -123.07 67.59 0.98 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.572 1.17 . . . . 0.0 108.314 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.2 pt-20 -93.95 -25.82 17.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.578 1.174 . . . . 0.0 110.299 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 7.1 p -139.49 36.74 2.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.429 1.08 . . . . 0.0 110.394 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -85.72 153.01 22.62 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.553 1.158 . . . . 0.0 109.995 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -55.18 -67.89 0.24 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.095 . . . . 0.0 109.302 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -94.64 79.91 3.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.135 . . . . 0.0 109.333 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 15.7 ttmt -65.64 -58.59 5.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.346 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.2 tttt -46.09 -55.34 7.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 34.9 m -58.01 -56.48 21.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 110.388 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 29.4 t -43.16 -55.75 3.77 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.522 1.139 . . . . 0.0 108.261 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 74.8 mtm180 -59.8 -54.61 44.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 110.298 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.9 -40.78 22.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.305 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -66.07 -36.05 82.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.098 . . . . 0.0 109.328 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' CYS . . . . . 0.444 ' HA ' ' CB ' ' A' ' 47' ' ' ALA . 20.9 t -52.46 -29.77 26.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 108.34 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -60.48 -35.66 76.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.286 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -95.3 -18.21 21.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.12 . . . . 0.0 109.335 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.444 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -52.46 -61.1 2.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.284 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 -171.72 34.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.308 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 3.7 m -121.89 7.42 9.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 108.324 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.529 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.4 OUTLIER -55.66 -50.11 88.88 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.27 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.529 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.98 -40.3 0.95 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.516 1.798 . . . . 0.0 111.038 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 74.9 mt-30 -58.71 -44.12 90.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 110.281 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 37.6 t0 -63.97 -36.1 82.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.342 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 10.0 mttt -62.94 -56.58 15.89 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.141 . . . . 0.0 109.286 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 74.5 t -46.46 -29.97 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 109.287 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' CYS . . . . . . . . . . . . . 36.9 t -73.61 -61.0 1.99 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 108.264 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -41.18 -50.69 3.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 -179.93 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -41.84 -48.64 4.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.462 ' HB2' ' CG ' ' A' ' 16' ' ' PRO . 41.7 t -57.22 -65.03 0.69 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 108.246 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 7.8 mtt180 -49.83 -27.44 5.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 110.263 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.4 ttp -78.65 -34.65 46.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 111.041 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 2.2 mmtt -82.9 -60.37 2.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 6.3 t -42.95 -34.2 0.93 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 108.295 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 8.4 t-80 -62.01 -65.88 0.62 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.481 1.113 . . . . 0.0 109.604 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.412 ' HG2' ' N ' ' A' ' 66' ' ' ALA . 0.0 OUTLIER -58.21 -34.05 69.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 66' ' ' ALA . . . . . 0.412 ' N ' ' HG2' ' A' ' 65' ' ' LYS . . . -65.61 -54.03 33.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 109.332 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 8.6 t -61.31 -40.0 92.54 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.536 1.147 . . . . 0.0 108.28 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . 0.4 ' NE ' ' HB2' ' A' ' 76' ' ' CYS . 0.1 OUTLIER -54.4 -30.62 52.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 110.291 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -100.68 -17.41 17.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -79.04 -70.06 0.53 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.431 1.082 . . . . 0.0 109.327 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -78.2 -70.96 0.45 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.289 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 74.4 m -65.31 164.4 13.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 108.307 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -174.58 -41.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 109.366 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 5.0 t -89.19 -31.27 18.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.964 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 75' ' ' GLU . . . . . 0.427 ' CG ' ' HB2' ' A' ' 89' ' ' CYS . 3.4 mm-40 -78.54 -0.57 30.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 110.32 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 76' ' ' CYS . . . . . 0.4 ' HB2' ' NE ' ' A' ' 68' ' ' ARG . 1.7 m -146.61 108.83 4.12 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 108.259 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -164.61 0.24 Allowed 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.427 1.751 . . . . 0.0 111.008 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.57 135.8 33.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 4.2 m80 65.62 83.03 0.17 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.584 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . 0.494 ' C ' ' CD2' ' A' ' 81' ' ' HIS . 4.0 mm-40 -156.88 -179.5 8.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.44 1.088 . . . . 0.0 110.299 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . 0.494 ' CD2' ' C ' ' A' ' 80' ' ' GLU . 12.6 m-70 -144.3 95.8 2.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 109.601 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 40.81 78.01 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -69.44 159.75 32.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.435 1.084 . . . . 0.0 109.958 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 65.7 t0 -52.86 -60.1 3.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.299 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -65.28 -18.91 65.69 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.511 1.132 . . . . 0.0 110.358 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.436 ' O ' ' N ' ' A' ' 89' ' ' CYS . 49.8 t -75.35 -61.79 1.78 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.123 . . . . 0.0 108.309 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . 0.473 ' HB3' ' CZ ' ' A' ' 87' ' ' ARG . 16.1 mtp-105 -46.82 -39.15 11.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 110.341 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -66.65 -35.69 80.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 109.259 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . 0.436 ' N ' ' O ' ' A' ' 86' ' ' CYS . 14.6 t -71.96 -57.65 4.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.138 . . . . 0.0 108.305 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 30.3 mmm -57.72 -24.69 58.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 111.025 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 59.5 tttt -59.75 -43.45 94.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.291 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.9 m -96.0 -51.44 4.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 110.428 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 2.7 m-80 -49.32 -54.98 14.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -113.98 87.33 2.6 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.547 1.154 . . . . 0.0 108.297 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 6.7 mttp . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.324 179.964 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 49.3 mt . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -177.62 -57.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.991 -179.938 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 54.12 76.59 0.22 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.458 1.099 . . . . 0.0 110.285 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -120.65 93.57 4.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 1.137 . . . . 0.0 110.978 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -156.55 154.49 27.04 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.546 1.154 . . . . 0.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 149.95 37.78 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.466 1.772 . . . . 0.0 110.998 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.419 HG13 ' N ' ' A' ' 8' ' ' ASP . 79.6 t -46.04 160.92 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . 0.445 ' O ' ' N ' ' A' ' 10' ' ' LYS . 1.8 p-10 -126.21 -45.68 1.68 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 59.0 m 70.46 -65.15 0.34 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 108.295 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 8' ' ' ASP . 2.5 tmtt? -41.07 -59.13 1.56 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.558 1.161 . . . . 0.0 109.281 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . 0.402 ' O ' ' OG1' ' A' ' 14' ' ' THR . . . -67.67 -57.8 8.51 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.523 1.139 . . . . 0.0 110.965 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.7 mm-40 -43.34 -35.4 1.51 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 0.767 . . . . 0.0 110.314 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 0.4 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 87.1 m -79.84 63.61 4.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 108.26 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.439 ' O ' ' N ' ' A' ' 18' ' ' GLU . 4.1 m -97.05 -39.24 9.43 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.578 1.174 . . . . 0.0 110.398 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.586 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -68.07 -46.2 41.19 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 110.377 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . 0.586 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -74.99 -15.89 20.53 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.485 1.782 . . . . 0.0 110.999 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . 0.4 ' SG ' ' O ' ' A' ' 13' ' ' CYS . 14.1 m -118.89 19.4 13.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 108.29 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.483 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.6 OUTLIER -72.01 -56.54 4.46 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.298 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . 0.483 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -75.0 -25.66 11.66 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.512 1.796 . . . . 0.0 111.018 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -71.17 -58.26 3.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.103 . . . . 0.0 109.317 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 18.6 m -53.1 -50.3 64.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 110.433 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.01 -44.72 51.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -56.2 -58.07 9.54 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.506 1.129 . . . . 0.0 108.27 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.42 -49.31 64.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -52.74 -67.84 0.22 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 110.318 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.41 ' C ' ' O ' ' A' ' 25' ' ' GLU . 4.6 tmtt? -39.56 -39.83 0.78 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 0.0 109.277 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 60.1 m -67.67 -65.84 0.64 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 108.278 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -40.82 -50.25 3.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.327 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 44.5 mm-40 -51.77 -55.99 16.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.562 1.164 . . . . 0.0 110.278 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.45 -27.9 69.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 110.018 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 70.8 m -106.64 53.79 0.69 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 108.307 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -80.27 -52.54 7.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 110.278 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 23.1 p -120.83 58.32 0.95 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.14 . . . . 0.0 110.377 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -102.14 151.72 21.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 109.984 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -44.57 -66.94 0.33 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 109.279 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 80.1 m-20 -111.13 95.31 5.46 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.434 1.084 . . . . 0.0 109.335 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.13 -52.19 66.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.422 1.076 . . . . 0.0 109.341 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.45 -58.18 4.48 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 76.2 m -58.34 -53.84 53.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.118 . . . . 0.0 110.372 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 6.4 t -43.65 -62.75 1.0 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.145 . . . . 0.0 108.323 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' ARG . . . . . 0.428 ' O ' ' N ' ' A' ' 45' ' ' LYS . 0.0 OUTLIER -55.05 -48.46 73.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 110.306 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -49.4 -52.5 28.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 110.325 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 2.2 m-20 -59.21 -46.25 88.95 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.426 1.079 . . . . 0.0 109.278 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 7.7 t -62.61 -26.56 68.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 108.288 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . 0.428 ' N ' ' O ' ' A' ' 41' ' ' ARG . 0.0 OUTLIER -68.08 -35.5 78.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 109.298 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 6.5 mmtm -92.22 -7.46 48.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -65.17 -59.78 3.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.557 1.161 . . . . 0.0 109.282 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 17.9 t0 -160.87 51.3 0.27 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.7 m -150.82 27.35 0.72 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 108.313 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.532 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.4 OUTLIER -78.02 -49.78 1.92 Allowed Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 110.345 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.532 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -74.99 -27.43 10.04 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.501 1.79 . . . . 0.0 110.972 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 45.3 mt-30 -72.43 -53.25 12.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 110.317 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 10.1 t70 -54.7 -31.51 58.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . 0.401 ' O ' ' C ' ' A' ' 55' ' ' VAL . 12.7 mtpt -68.7 -58.7 3.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.401 ' C ' ' O ' ' A' ' 54' ' ' LYS . 91.6 t -40.56 -61.93 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' CYS . . . . . 0.4 ' C ' ' O ' ' A' ' 55' ' ' VAL . 9.2 t -41.52 -51.75 3.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 108.266 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.419 ' O ' ' N ' ' A' ' 61' ' ' MET . 1.4 t70 -49.77 -54.74 17.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.555 1.159 . . . . 0.0 109.291 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . 0.424 ' O ' ' N ' ' A' ' 62' ' ' LYS . . . -45.41 -52.67 9.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 13.3 t -53.17 -61.41 2.32 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.574 1.171 . . . . 0.0 108.329 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 14.4 mtt85 -52.66 -28.51 21.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 110.274 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.419 ' N ' ' O ' ' A' ' 57' ' ' ASP . 1.1 ttp -80.04 -34.62 38.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.145 . . . . 0.0 110.993 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' LYS . . . . . 0.424 ' N ' ' O ' ' A' ' 58' ' ' ALA . 0.8 OUTLIER -74.42 -62.85 1.38 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 38.1 t -44.39 -39.32 4.58 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.5 1.125 . . . . 0.0 108.278 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.483 ' CD2' ' C ' ' A' ' 64' ' ' HIS . 0.2 OUTLIER -53.76 -54.42 38.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.607 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -72.07 -47.15 53.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -50.94 -59.85 3.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.94 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 10.8 t -46.84 -48.39 20.95 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 108.259 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . 0.459 ' HD2' ' CB ' ' A' ' 76' ' ' CYS . 26.0 ttp180 -56.61 -47.7 79.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.547 1.154 . . . . 0.0 110.274 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -79.4 4.41 15.48 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.517 1.136 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -95.66 -46.86 6.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.145 . . . . 0.0 109.318 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . 0.477 ' O ' ' N ' ' A' ' 73' ' ' ALA . 6.5 m-80 -122.91 -68.41 0.89 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 72' ' ' CYS . . . . . 0.449 ' C ' ' O ' ' A' ' 68' ' ' ARG . 20.7 m -68.2 68.15 0.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.108 . . . . 0.0 108.293 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . 0.477 ' N ' ' O ' ' A' ' 71' ' ' ASN . . . -97.49 -14.58 21.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 109.313 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 22.8 t -107.91 -47.68 3.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 0.0 110.02 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 39.6 mm-40 -52.39 -27.97 17.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.125 . . . . 0.0 110.316 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 76' ' ' CYS . . . . . 0.459 ' CB ' ' HD2' ' A' ' 68' ' ' ARG . 5.8 m -113.01 99.34 48.39 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.148 . . . . 0.0 108.27 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -173.79 1.69 Allowed 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.494 1.786 . . . . 0.0 111.058 179.93 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.81 131.7 37.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 1.1 t60 77.3 60.28 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 0.0 109.623 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 2.3 mp0 -149.84 110.25 4.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 110.283 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . 0.453 ' O ' ' CB ' ' A' ' 82' ' ' LYS . 4.6 p80 -46.88 -40.03 13.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 109.624 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . 0.453 ' CB ' ' O ' ' A' ' 81' ' ' HIS . 7.7 mttt 166.18 101.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.332 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -77.39 141.43 39.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 110.004 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -44.54 -54.97 5.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -54.17 -42.99 70.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.145 . . . . 0.0 110.385 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 18.9 t -59.86 -68.58 0.27 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 108.334 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 61.8 mtp180 -39.11 -39.02 0.53 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 0.0 110.276 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 88' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 92' ' ' THR . . . -67.47 -54.92 16.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.269 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 48.9 t -47.32 -39.08 14.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 108.325 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 28.3 mtp -69.4 -62.9 1.19 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 111.039 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 35.5 tttt -55.56 -20.12 12.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 0.0 109.253 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 92' ' ' THR . . . . . 0.448 ' N ' ' O ' ' A' ' 88' ' ' ALA . 22.2 m -71.46 -56.85 5.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 110.43 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 1.2 p30 -131.17 -56.13 1.03 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.321 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -70.64 70.16 0.45 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 108.329 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 30.8 tttt . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.439 1.087 . . . . 0.0 109.321 -179.999 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 30.0 mm . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -70.81 86.18 0.68 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 110.01 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.8 pt-20 -64.34 -34.09 77.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.143 . . . . 0.0 110.311 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER 41.21 93.16 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 110.997 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -154.58 158.49 32.27 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.496 1.123 . . . . 0.0 109.344 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 167.77 26.32 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.54 1.811 . . . . 0.0 111.012 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 9.2 t -61.1 147.53 10.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.265 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 10' ' ' LYS . 0.7 OUTLIER -105.25 -37.19 6.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.278 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.451 ' O ' ' N ' ' A' ' 13' ' ' CYS . 66.7 m 70.6 -61.75 0.46 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.562 1.164 . . . . 0.0 108.265 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 8' ' ' ASP . 0.1 OUTLIER -39.02 -77.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.562 1.163 . . . . 0.0 109.297 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -46.54 -53.98 9.3 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.516 1.135 . . . . 0.0 111.02 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 6.3 mm-40 -53.02 -21.69 4.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 0.75 . . . . 0.0 110.35 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 0.451 ' N ' ' O ' ' A' ' 9' ' ' CYS . 89.4 m -97.96 60.53 1.48 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 108.306 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.429 ' O ' ' N ' ' A' ' 18' ' ' GLU . 3.1 m -108.46 -43.16 4.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.455 1.097 . . . . 0.0 110.372 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.578 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -68.04 -47.14 41.54 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 110.387 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . 0.578 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.4 Cg_endo -75.02 -10.05 21.01 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.455 1.766 . . . . 0.0 110.997 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 38.8 m -124.68 20.02 8.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 108.312 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.487 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 1.0 OUTLIER -69.7 -56.61 7.61 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.488 1.117 . . . . 0.0 110.289 -179.971 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . 0.487 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.96 -30.83 6.81 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.499 1.789 . . . . 0.0 111.008 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.486 ' CD1' ' N ' ' A' ' 21' ' ' THR . 0.1 OUTLIER -66.67 -55.95 12.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.329 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' THR . . . . . 0.486 ' N ' ' CD1' ' A' ' 20' ' ' LEU . 54.7 m -53.39 -52.46 59.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.144 . . . . 0.0 110.366 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.61 -47.34 49.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.128 . . . . 0.0 109.353 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.9 t -52.59 -55.19 24.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 108.348 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 10.4 mtpt -59.94 -53.2 60.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.438 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -51.54 -65.53 0.54 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 110.308 179.995 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.416 ' C ' ' O ' ' A' ' 25' ' ' GLU . 4.2 tmtt? -39.49 -45.46 1.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.27 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 54.7 m -67.65 -49.2 64.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 108.299 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.438 ' N ' ' O ' ' A' ' 25' ' ' GLU . . . -52.11 -39.95 60.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.313 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 29.6 mm-40 -67.8 -56.42 9.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 110.292 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -55.94 -23.13 30.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.966 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.8 m -122.05 66.15 0.92 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 108.289 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -87.76 -49.52 7.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 110.263 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 11.2 t -121.13 47.39 1.84 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 110.398 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -92.52 149.14 21.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.017 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -47.19 -65.73 0.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.532 1.145 . . . . 0.0 109.304 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -100.09 77.57 2.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 109.315 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.2 tttm -64.26 -64.36 0.9 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 14.4 tptt -41.52 -57.32 2.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.092 . . . . 0.0 109.298 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 47.2 m -53.36 -56.74 14.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 0.0 110.434 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 29.8 t -49.73 -65.11 0.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 108.28 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 41.9 mtp180 -46.35 -35.77 5.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 110.268 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.84 -49.13 41.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 110.294 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . 0.415 ' O ' ' N ' ' A' ' 47' ' ' ALA . 1.2 t-20 -53.6 -32.56 51.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 109.293 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' CYS . . . . . 0.537 ' SG ' ' SG ' ' A' ' 49' ' ' CYS . 45.2 t -42.41 -42.19 3.14 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.514 1.134 . . . . 0.0 108.248 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.76 -52.63 64.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.545 1.153 . . . . 0.0 109.335 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 29.5 mmtm -72.41 -8.54 55.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.322 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.415 ' N ' ' O ' ' A' ' 43' ' ' ASN . . . -77.64 -61.01 2.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.13 . . . . 0.0 109.316 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 5.4 t70 -175.53 49.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.09 . . . . 0.0 109.304 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.537 ' SG ' ' SG ' ' A' ' 44' ' ' CYS . 1.7 m -148.01 28.19 0.93 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 108.308 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.54 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 2.3 mm-40 -76.85 -48.84 2.68 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 110.291 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.54 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -75.03 -29.22 8.41 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.455 1.766 . . . . 0.0 111.018 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 62.2 mt-30 -70.5 -52.04 24.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 110.283 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . 0.476 ' HA ' ' CD2' ' A' ' 20' ' ' LEU . 8.3 t70 -56.51 -36.39 69.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 1.3 mttm -62.28 -57.43 11.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.313 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 10.5 t -47.1 -45.61 8.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.141 . . . . 0.0 109.269 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' CYS . . . . . . . . . . . . . 45.9 t -60.09 -53.96 51.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.561 1.163 . . . . 0.0 108.33 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -48.36 -41.02 27.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.946 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -54.41 -46.82 73.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 38.0 t -56.05 -55.2 35.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 108.332 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' ARG . . . . . 0.422 ' NH2' ' HE2' ' A' ' 10' ' ' LYS . 13.8 mtt180 -60.13 -21.01 61.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.293 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.5 ttp -87.05 -35.86 18.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 111.032 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.26 -54.23 8.13 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 5.9 t -43.83 -57.45 3.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.098 . . . . 0.0 108.302 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.1 t-80 -39.62 -59.8 1.07 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.597 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.435 ' O ' ' N ' ' A' ' 68' ' ' ARG . 0.1 OUTLIER -61.89 -49.09 77.61 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -47.98 -42.88 28.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 109.277 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 19.7 t -69.47 -32.96 72.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 108.263 -179.952 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . 0.435 ' N ' ' O ' ' A' ' 65' ' ' LYS . 0.9 OUTLIER -65.15 -29.94 70.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.289 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -95.22 -37.7 10.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.314 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -68.27 -89.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.133 . . . . 0.0 109.339 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 10.4 m-80 -54.36 -67.23 0.28 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.295 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 55.8 m -76.03 161.53 28.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 0.0 108.314 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -177.6 -39.95 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.482 1.114 . . . . 0.0 109.308 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -106.11 -13.19 15.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 110.062 179.933 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -84.32 -21.15 31.09 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.5 1.125 . . . . 0.0 110.313 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 4.8 m -122.01 96.69 46.53 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 108.31 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -173.39 1.55 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.478 1.778 . . . . 0.0 110.984 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 9.6 tptt -85.78 135.15 33.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.298 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . 0.4 ' O ' ' CB ' ' A' ' 80' ' ' GLU . 0.5 OUTLIER 58.12 103.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 0.0 109.581 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . 0.4 ' CB ' ' O ' ' A' ' 79' ' ' HIS . 0.0 OUTLIER 167.1 -30.75 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.296 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 23.2 m-70 77.93 -146.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.553 1.158 . . . . 0.0 109.636 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.12 84.95 0.35 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.343 179.929 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.411 ' N ' ' HB3' ' A' ' 86' ' ' CYS . 0.1 OUTLIER -68.0 160.58 28.43 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.124 . . . . 0.0 110.01 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -53.31 -63.01 1.29 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 109.28 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 1.3 t -62.84 -19.97 64.61 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.488 1.118 . . . . 0.0 110.398 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.411 ' HB3' ' N ' ' A' ' 83' ' ' SER . 53.5 t -74.9 -62.75 1.44 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 108.279 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . 0.431 ' O ' ' CB ' ' A' ' 91' ' ' LYS . 70.7 mtp180 -47.46 -37.31 11.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.259 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -67.41 -43.07 82.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 17.1 t -64.62 -54.24 34.97 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 108.307 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 84.3 mtp -64.43 -27.89 69.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 110.97 -179.954 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . 0.431 ' CB ' ' O ' ' A' ' 87' ' ' ARG . 5.7 tttt -57.27 -55.21 37.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.282 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 16.2 m -78.22 -58.67 3.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.386 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 41.8 m-80 -56.57 -69.5 0.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 109.308 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 4.4 m -76.54 70.03 3.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 108.325 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.322 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 4.7 tt . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.249 -0.649 . . . . 0.0 109.249 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -117.7 100.78 7.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.001 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER 175.45 115.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 0.0 110.262 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 37.3 m-85 39.55 86.33 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 111.017 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -154.51 165.23 18.5 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 161.19 39.26 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.482 1.78 . . . . 0.0 111.001 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 73.9 t -71.13 154.99 7.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . 0.459 ' O ' ' N ' ' A' ' 10' ' ' LYS . 23.9 t0 -115.18 -40.51 3.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.302 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.401 ' O ' ' C ' ' A' ' 10' ' ' LYS . 1.6 m 66.99 -73.49 0.08 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 108.283 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 8' ' ' ASP . 0.4 OUTLIER -39.86 -49.34 2.39 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.29 -179.971 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -69.68 -54.18 13.4 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.504 1.128 . . . . 0.0 111.016 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -49.42 -25.85 2.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 0.748 . . . . 0.0 110.26 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 0.401 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 91.9 m -90.68 59.15 4.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 108.3 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.4 m -94.54 -34.76 12.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.161 . . . . 0.0 110.38 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.577 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -70.02 -46.68 22.69 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 110.374 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . 0.577 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.02 -22.83 14.37 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.476 1.777 . . . . 0.0 110.984 -179.938 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 13' ' ' CYS . 6.9 m -112.92 24.99 11.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.442 1.089 . . . . 0.0 108.281 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.512 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.1 OUTLIER -77.55 -51.01 1.95 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 110.317 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . 0.512 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -75.02 -35.46 3.11 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.456 1.766 . . . . 0.0 110.974 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.443 ' O ' ' N ' ' A' ' 23' ' ' CYS . 2.0 tp -60.54 -63.2 1.38 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.446 1.091 . . . . 0.0 109.299 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 5.3 m -43.33 -55.06 4.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 110.397 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.04 -35.04 32.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.443 ' N ' ' O ' ' A' ' 20' ' ' LEU . 1.8 t -67.65 -56.26 10.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 1.124 . . . . 0.0 108.297 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -52.8 -47.65 67.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.287 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.406 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.4 OUTLIER -55.81 -68.78 0.17 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 110.321 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.3 OUTLIER -39.94 -40.33 1.0 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 0.0 109.333 179.957 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . 0.405 ' O ' ' C ' ' A' ' 28' ' ' ALA . 86.3 m -67.07 -60.41 2.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 108.342 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.405 ' C ' ' O ' ' A' ' 27' ' ' CYS . . . -40.21 -55.6 2.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 109.286 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 12.6 mm-40 -50.49 -52.77 35.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.322 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.38 -30.44 71.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.03 179.943 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 70.1 m -96.87 47.0 1.04 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 108.352 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -74.89 -46.83 33.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.143 . . . . 0.0 110.324 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 11.1 p -109.47 38.55 2.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.13 . . . . 0.0 110.389 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 93.4 p -78.16 143.79 36.93 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.505 1.128 . . . . 0.0 110.011 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -64.8 -39.23 93.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -135.87 84.31 2.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.307 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 21.7 mtpt -40.77 -54.04 2.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.279 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -45.03 -61.17 1.73 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 109.266 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 19.5 m -53.81 -60.54 3.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 110.377 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 12.9 t -44.96 -66.71 0.36 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 108.289 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -42.43 -57.27 2.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 110.307 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.66 -53.97 33.03 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.481 1.113 . . . . 0.0 110.25 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 20.6 m-20 -54.23 -45.95 72.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 10.9 t -63.59 -32.12 73.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 108.291 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -62.9 -21.51 66.07 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 11.0 tppt? -91.0 -24.32 20.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -49.28 -60.94 2.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.273 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 19.7 t0 -162.9 49.71 0.16 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.542 1.151 . . . . 0.0 109.286 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.7 m -137.9 20.68 2.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 108.327 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.527 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.7 OUTLIER -78.11 -50.28 1.81 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.12 . . . . 0.0 110.314 180.0 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.527 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -75.02 -23.39 13.8 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.48 1.779 . . . . 0.0 110.975 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 57.4 mt-30 -76.77 -50.25 13.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 110.286 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 31.2 t0 -59.72 -35.49 74.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.46 1.1 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 19.8 mttt -62.7 -58.08 8.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.569 1.168 . . . . 0.0 109.307 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 79.8 t -48.54 -38.79 9.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.252 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' CYS . . . . . 0.449 ' SG ' ' CZ ' ' A' ' 60' ' ' ARG . 26.8 t -71.49 -57.99 3.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 108.323 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -40.65 -44.49 2.15 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.145 . . . . 0.0 109.281 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -55.7 -61.44 2.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.4 ' SG ' ' CG ' ' A' ' 16' ' ' PRO . 48.6 t -46.16 -57.85 4.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 108.292 179.944 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' ARG . . . . . 0.449 ' CZ ' ' SG ' ' A' ' 56' ' ' CYS . 15.9 mtt85 -55.02 -38.92 68.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.436 1.085 . . . . 0.0 110.327 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.1 ttp -67.18 -53.77 27.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 110.97 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 1.6 mptt -61.65 -50.78 71.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 1.15 . . . . 0.0 109.282 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' CYS . . . . . 0.413 ' O ' ' N ' ' A' ' 67' ' ' CYS . 5.2 t -50.6 -43.69 56.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 108.304 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -47.04 -50.05 20.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 0.0 109.616 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.454 ' O ' ' N ' ' A' ' 68' ' ' ARG . 1.4 ttpp -77.98 -50.74 11.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -47.35 -33.96 6.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 67' ' ' CYS . . . . . 0.413 ' N ' ' O ' ' A' ' 63' ' ' CYS . 1.8 t -78.69 -37.16 42.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.114 . . . . 0.0 108.306 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . 0.454 ' N ' ' O ' ' A' ' 65' ' ' LYS . 0.0 OUTLIER -59.8 -46.5 89.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.107 . . . . 0.0 110.29 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -74.29 -10.14 59.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 109.252 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -71.26 -67.18 0.53 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 0.0 109.286 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . 0.406 ' ND2' ' HB2' ' A' ' 93' ' ' ASN . 40.7 m-80 -100.42 -63.86 1.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 71.1 m -55.62 173.73 0.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 108.315 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . 175.19 -50.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 109.284 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -96.32 -40.57 9.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 109.99 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 18.6 mp0 -51.26 -21.47 2.13 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 110.286 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 2.5 m -126.35 102.35 26.89 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 108.307 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -171.37 0.96 Allowed 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.46 1.768 . . . . 0.0 111.009 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.33 -44.65 68.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.35 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -92.24 -176.75 4.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 109.608 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER 63.71 126.69 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 110.265 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . 0.415 ' H ' ' CD2' ' A' ' 81' ' ' HIS . 3.1 p80 -105.6 -37.44 6.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.532 1.145 . . . . 0.0 109.648 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.76 60.9 1.69 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.333 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 7.6 t -66.21 150.6 48.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.978 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -47.6 -47.08 28.92 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.545 1.153 . . . . 0.0 109.31 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 85' ' ' THR . . . . . 0.401 ' CG2' ' N ' ' A' ' 86' ' ' CYS . 14.5 t -71.39 -47.66 54.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.403 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.411 ' O ' ' C ' ' A' ' 87' ' ' ARG . 20.0 t -54.76 -63.42 1.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 108.317 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . 0.411 ' C ' ' O ' ' A' ' 86' ' ' CYS . 46.3 mtp180 -38.21 -35.84 0.19 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 88' ' ' ALA . . . . . 0.427 ' O ' ' N ' ' A' ' 91' ' ' LYS . . . -75.28 -63.32 1.3 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . 0.449 ' O ' ' ND2' ' A' ' 93' ' ' ASN . 11.8 t -45.06 -52.51 8.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 108.293 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 90' ' ' MET . . . . . 0.455 ' O ' ' N ' ' A' ' 94' ' ' CYS . 52.4 mmm -49.82 -33.6 17.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.424 1.077 . . . . 0.0 111.036 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . 0.427 ' N ' ' O ' ' A' ' 88' ' ' ALA . 0.0 OUTLIER -85.05 -46.38 11.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 92' ' ' THR . . . . . 0.419 ' N ' ' HD2' ' A' ' 91' ' ' LYS . 2.6 m -42.51 -28.02 0.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.417 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 93' ' ' ASN . . . . . 0.449 ' ND2' ' O ' ' A' ' 89' ' ' CYS . 0.4 OUTLIER -122.79 -57.21 1.73 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 94' ' ' CYS . . . . . 0.455 ' N ' ' O ' ' A' ' 90' ' ' MET . 0.9 OUTLIER -93.55 -143.55 0.23 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.522 1.139 . . . . 0.0 108.271 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 5.2 tttt . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 109.282 -179.986 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 2.7 pt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.273 -0.639 . . . . 0.0 109.273 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.6 t -140.88 117.5 10.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.018 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -161.55 143.66 11.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.545 1.153 . . . . 0.0 110.297 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER 51.1 179.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 110.998 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . 60.04 157.68 0.1 Allowed Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 177.76 8.16 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.538 1.809 . . . . 0.0 111.003 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -89.89 151.01 3.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.529 1.143 . . . . 0.0 109.26 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -105.52 172.16 6.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.245 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 62.5 m -145.76 -48.6 0.22 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 108.287 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.0 -64.31 0.81 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -58.31 -60.99 7.93 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.513 1.133 . . . . 0.0 110.993 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.2 mm100 -41.36 -32.44 0.31 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 0.768 . . . . 0.0 110.262 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 69.8 m -90.92 65.07 5.61 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.138 . . . . 0.0 108.29 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.448 ' O ' ' N ' ' A' ' 18' ' ' GLU . 3.1 m -108.14 -46.44 3.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.434 1.084 . . . . 0.0 110.408 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.583 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -65.35 -46.68 70.81 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.56 1.162 . . . . 0.0 110.39 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . 0.583 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -74.99 -7.77 19.48 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.535 1.808 . . . . 0.0 110.983 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 66.8 m -125.76 18.61 7.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 108.319 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.483 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.4 OUTLIER -69.86 -56.45 7.55 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.305 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . 0.483 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.95 -28.42 9.28 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.514 1.797 . . . . 0.0 110.988 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.41 ' C ' ' CD2' ' A' ' 20' ' ' LEU . 0.1 OUTLIER -69.04 -58.25 4.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.101 . . . . 0.0 109.267 -179.935 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 23.9 m -53.57 -51.46 62.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.391 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.91 -41.37 45.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.105 . . . . 0.0 109.279 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -59.64 -56.31 23.44 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 0.0 108.304 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 2.1 mttm -57.35 -46.74 83.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.284 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.416 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.2 OUTLIER -55.18 -67.27 0.29 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 110.308 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.416 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.44 -37.77 0.5 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 85.3 m -70.39 -58.95 3.17 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.473 1.108 . . . . 0.0 108.298 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -41.18 -50.37 3.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 27.6 mm-40 -53.3 -56.13 19.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.339 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.59 -31.63 70.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.006 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . 0.405 ' O ' ' CG ' ' A' ' 37' ' ' LYS . 73.1 m -101.45 53.85 0.83 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 108.308 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -78.22 -64.86 1.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 110.324 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' THR . . . . . 0.413 ' O ' ' CG2' ' A' ' 33' ' ' THR . 12.0 t -101.64 50.95 0.84 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.474 1.108 . . . . 0.0 110.434 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -97.98 140.55 32.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.549 1.156 . . . . 0.0 110.036 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -42.08 -70.43 0.11 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.328 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 44.9 m-20 -105.74 92.19 4.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 109.311 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.405 ' CG ' ' O ' ' A' ' 31' ' ' CYS . 0.0 OUTLIER -58.47 -48.86 79.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.428 1.08 . . . . 0.0 109.272 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -48.37 -62.03 1.7 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.107 . . . . 0.0 109.269 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 60.6 m -55.3 -53.19 59.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.418 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 6.3 t -43.92 -59.75 2.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 108.28 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' ARG . . . . . 0.45 ' O ' ' N ' ' A' ' 45' ' ' LYS . 10.8 mtm180 -55.32 -54.05 48.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 0.0 110.26 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -44.46 -56.95 3.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.11 . . . . 0.0 110.302 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 2.1 m-20 -55.87 -43.47 77.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.555 1.16 . . . . 0.0 109.306 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 5.1 t -65.76 -23.16 66.67 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.123 . . . . 0.0 108.276 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 41' ' ' ARG . 0.0 OUTLIER -71.82 -38.42 70.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 109.302 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -87.19 -11.34 50.15 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.535 1.147 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -60.88 -56.18 24.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.107 . . . . 0.0 109.298 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 8.1 t0 -161.63 47.44 0.19 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.096 . . . . 0.0 109.332 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -149.81 32.83 0.69 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.519 1.137 . . . . 0.0 108.283 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.555 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 1.1 mt-10 -78.07 -48.68 2.03 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 110.311 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.555 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.98 -31.54 6.16 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.491 1.785 . . . . 0.0 111.013 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 56.3 mt-30 -68.39 -53.84 21.19 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.464 1.102 . . . . 0.0 110.302 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -54.08 -35.48 62.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.27 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -66.0 -61.53 1.99 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.354 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 39.9 t -42.16 -51.29 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.29 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' CYS . . . . . . . . . . . . . 16.4 t -51.34 -62.52 1.57 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 108.306 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -41.02 -49.67 3.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 109.297 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . 0.432 ' O ' ' N ' ' A' ' 62' ' ' LYS . . . -46.34 -52.88 11.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.273 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 45.6 t -51.93 -61.84 2.01 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 0.0 108.268 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 1.5 mtm105 -52.0 -31.61 30.29 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 110.326 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.6 ttp -76.71 -34.49 58.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.988 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' LYS . . . . . 0.432 ' N ' ' O ' ' A' ' 58' ' ' ALA . 0.1 OUTLIER -76.91 -56.71 4.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.298 -179.993 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 25.3 t -41.85 -56.8 2.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 108.3 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.6 t60 -41.94 -68.96 0.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.622 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 18.4 mtmt -52.71 -52.9 54.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.257 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 66' ' ' ALA . . . . . 0.407 ' O ' ' N ' ' A' ' 70' ' ' ALA . . . -44.39 -58.8 2.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.92 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 67' ' ' CYS . . . . . 0.4 ' O ' ' N ' ' A' ' 70' ' ' ALA . 3.9 t -45.02 -54.68 6.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 108.323 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 21.0 ttp180 -45.34 -33.26 2.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 110.27 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . 0.4 ' N ' ' O ' ' A' ' 66' ' ' ALA . . . -89.83 -32.63 16.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.407 ' N ' ' O ' ' A' ' 66' ' ' ALA . . . -72.92 -84.69 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -58.63 -70.71 0.14 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.349 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 63.9 m -67.27 164.74 17.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 108.275 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -171.9 -58.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 1.137 . . . . 0.0 109.27 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -79.57 -33.84 41.39 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 0.0 109.957 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.0 mp0 -69.56 -13.99 62.61 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.133 . . . . 0.0 110.305 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -143.77 99.89 5.13 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 108.3 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -70.0 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.481 1.78 . . . . 0.0 110.995 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 50.4 tptt -157.75 -57.85 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . 0.444 ' O ' ' N ' ' A' ' 81' ' ' HIS . 0.5 OUTLIER -73.69 -178.13 3.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 109.632 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . 0.432 ' HB2' ' O ' ' A' ' 79' ' ' HIS . 4.5 mm-40 68.68 -59.0 0.47 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 110.295 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . 0.444 ' N ' ' O ' ' A' ' 79' ' ' HIS . 15.3 m-70 73.36 -59.34 0.57 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.458 1.099 . . . . 0.0 109.622 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.0 53.52 0.69 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.305 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 5.3 t -68.15 160.04 29.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 109.958 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -48.96 -58.59 4.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 7.1 t -62.05 -44.81 95.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.48 1.113 . . . . 0.0 110.393 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.4 ' O ' ' N ' ' A' ' 89' ' ' CYS . 29.9 t -53.91 -66.56 0.37 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 108.278 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . 0.449 ' O ' ' N ' ' A' ' 91' ' ' LYS . 46.1 mtp180 -45.5 -43.93 12.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.123 . . . . 0.0 110.284 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -62.07 -39.28 91.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.272 -179.954 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . 0.401 ' SG ' ' ND2' ' A' ' 93' ' ' ASN . 21.1 t -70.83 -56.7 5.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 108.283 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 68.1 mtp -59.2 -27.84 66.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 111.023 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . 0.449 ' N ' ' O ' ' A' ' 87' ' ' ARG . 0.0 OUTLIER -50.04 -47.88 53.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.348 179.975 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.0 m -100.54 -58.55 1.88 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 0.0 110.422 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 93' ' ' ASN . . . . . 0.401 ' ND2' ' SG ' ' A' ' 89' ' ' CYS . 26.4 m-80 -44.69 -54.84 5.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 109.349 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 61.4 m -96.14 79.04 3.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 108.247 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.151 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 3.3 mp . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.2 m -53.04 -55.83 20.8 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.988 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 63.29 146.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.591 ' CE1' ' OD1' ' A' ' 93' ' ' ASN . 0.2 OUTLIER -39.15 -52.74 1.9 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.1 . . . . 0.0 110.999 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . 64.2 95.23 0.05 OUTLIER Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 153.12 41.67 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.522 1.801 . . . . 0.0 111.035 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 48.1 t -54.34 -24.42 12.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 0.0 109.308 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 22.5 m-20 59.95 154.38 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.134 . . . . 0.0 109.281 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 32.4 m -138.37 -52.08 0.59 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.457 1.098 . . . . 0.0 108.309 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 1.3 tttp -45.09 -70.09 0.11 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.118 . . . . 0.0 109.313 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -48.78 -62.57 4.43 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.537 1.148 . . . . 0.0 110.988 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 3.7 mm100 -41.29 -37.93 1.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.551 0.795 . . . . 0.0 110.328 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 0.401 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 84.7 m -84.35 61.23 6.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 108.289 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.5 m -94.62 -33.39 13.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 110.371 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.585 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -72.93 -46.48 8.6 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.574 1.172 . . . . 0.0 110.377 -179.958 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . 0.585 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -74.96 -17.92 19.25 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.513 1.796 . . . . 0.0 111.031 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 13' ' ' CYS . 8.6 m -117.36 23.01 12.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 108.302 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.508 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.3 OUTLIER -76.66 -51.5 2.34 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 110.261 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . 0.508 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -75.01 -36.04 2.78 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.503 1.791 . . . . 0.0 110.973 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.462 HD23 ' CB ' ' A' ' 56' ' ' CYS . 1.9 tp -60.08 -65.39 0.69 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.088 . . . . 0.0 109.327 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.3 m -41.07 -59.81 1.38 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 110.36 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.43 -39.29 47.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.317 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.415 ' N ' ' O ' ' A' ' 20' ' ' LEU . 1.8 t -54.34 -58.35 7.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 108.285 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 9.1 mtpp -59.55 -53.5 57.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.343 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.413 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -49.02 -64.59 0.76 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.508 1.13 . . . . 0.0 110.264 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.413 ' C ' ' O ' ' A' ' 25' ' ' GLU . 10.3 tttt -39.41 -41.66 0.98 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.293 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . 0.405 ' O ' ' N ' ' A' ' 30' ' ' SER . 2.9 m -72.51 -56.42 5.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 108.294 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -42.94 -47.94 5.79 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 23.4 mm-40 -63.69 -39.71 94.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' SER . . . . . 0.405 ' N ' ' O ' ' A' ' 27' ' ' CYS . 0.2 OUTLIER -90.79 23.02 3.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 0.0 110.005 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . 0.49 ' O ' ' CB ' ' A' ' 37' ' ' LYS . 2.3 m -161.01 35.58 0.15 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 108.315 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -82.65 -62.47 1.6 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.294 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 58.0 p -49.36 -26.89 3.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 110.426 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -46.36 139.02 5.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.159 . . . . 0.0 110.081 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -60.72 -44.3 96.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 109.336 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -116.59 56.46 0.79 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.316 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.49 ' CB ' ' O ' ' A' ' 31' ' ' CYS . 0.3 OUTLIER -41.39 -35.74 0.72 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.13 . . . . 0.0 109.265 -179.953 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -50.04 -63.54 1.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' THR . . . . . 0.406 ' O ' ' N ' ' A' ' 43' ' ' ASN . 25.7 m -39.69 -57.76 1.46 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 110.406 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.447 ' O ' ' N ' ' A' ' 43' ' ' ASN . 38.9 t -56.97 -64.23 0.95 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 108.299 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 69.3 mtp180 -41.2 -46.42 3.1 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.139 . . . . 0.0 110.351 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 86.2 mtm180 -69.93 -36.75 75.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.292 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . 0.447 ' N ' ' O ' ' A' ' 40' ' ' CYS . 0.8 OUTLIER -66.88 -22.84 65.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.156 . . . . 0.0 109.265 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 12.3 t -62.72 -30.48 71.45 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 108.32 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -61.48 -33.33 73.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.326 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 20.7 mmtm -95.47 -13.61 24.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.103 . . . . 0.0 109.256 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -61.54 -60.88 3.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.341 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -172.95 47.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 109.296 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 2.4 m -137.02 18.06 3.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 108.321 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.541 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.4 OUTLIER -62.91 -49.49 81.62 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 110.335 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.541 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.4 Cg_endo -74.99 -35.58 3.07 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.512 1.796 . . . . 0.0 111.027 179.941 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 76.0 mt-30 -64.71 -51.03 64.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 110.263 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.5 t70 -56.97 -39.25 74.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 21.5 mttm -60.38 -61.8 2.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 71.4 t -40.87 -32.4 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.306 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' CYS . . . . . 0.462 ' CB ' HD23 ' A' ' 20' ' ' LEU . 15.9 t -78.39 -54.32 6.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.397 1.061 . . . . 0.0 108.279 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -42.44 -58.98 2.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -40.42 -60.54 1.08 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 42.0 t -45.08 -57.23 4.02 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.53 1.144 . . . . 0.0 108.322 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' ARG . . . . . 0.446 ' NH1' ' HB3' ' A' ' 60' ' ' ARG . 7.6 mtp-105 -55.46 -39.47 70.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.125 . . . . 0.0 110.275 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -66.68 -47.99 70.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.982 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.65 -55.98 14.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 0.0 109.316 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' CYS . . . . . 0.406 ' O ' ' C ' ' A' ' 64' ' ' HIS . 37.9 t -42.74 -59.27 2.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 108.293 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.406 ' C ' ' O ' ' A' ' 63' ' ' CYS . 0.5 OUTLIER -39.65 -54.28 2.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.58 1.175 . . . . 0.0 109.583 -179.98 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 13.6 ttpt -65.57 -44.84 85.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.557 1.161 . . . . 0.0 109.309 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -53.41 -59.81 4.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 0.0 109.28 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 42.5 t -49.02 -47.32 44.62 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 0.0 108.283 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . 0.402 ' O ' ' O ' ' A' ' 72' ' ' CYS . 0.0 OUTLIER -57.05 -45.57 83.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 110.319 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -80.81 3.43 22.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 109.293 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -95.53 -57.05 2.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.273 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . 0.417 ' O ' ' N ' ' A' ' 73' ' ' ALA . 0.8 OUTLIER -102.41 -62.97 1.2 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 0.0 109.351 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 72' ' ' CYS . . . . . 0.402 ' O ' ' O ' ' A' ' 68' ' ' ARG . 5.4 m -70.6 62.9 0.26 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 108.271 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . 0.417 ' N ' ' O ' ' A' ' 71' ' ' ASN . . . -80.33 -41.86 24.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -92.14 -43.98 9.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.97 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.9 mp0 -49.24 -29.39 5.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 110.314 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 3.6 m -115.73 102.24 54.13 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 108.32 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -177.41 3.43 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.48 1.779 . . . . 0.0 110.981 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 13.5 tttp -78.33 -60.48 2.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 1.3 t-80 -43.31 -71.12 0.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 0.0 109.584 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.12 -177.22 1.63 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.325 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 62.2 m-70 -152.06 -47.71 0.11 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.121 . . . . 0.0 109.622 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.92 72.53 0.78 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.132 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 22.3 p -91.46 157.03 17.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 109.994 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 -56.1 -41.44 75.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.318 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 2.0 t -67.97 -39.64 83.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 110.377 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 48.9 t -66.92 -59.44 3.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 108.315 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 33.2 mtp85 -43.43 -53.85 5.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 110.283 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 88' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 92' ' ' THR . . . -58.69 -45.85 88.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.268 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 54.0 t -55.22 -47.49 75.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 108.327 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 24.3 mtp -67.7 -36.4 80.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 110.974 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 35.7 tttt -76.05 -16.65 59.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.251 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 92' ' ' THR . . . . . 0.446 ' N ' ' O ' ' A' ' 88' ' ' ALA . 50.0 m -81.52 -58.34 3.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 0.0 110.383 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 93' ' ' ASN . . . . . 0.591 ' OD1' ' CE1' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -155.54 80.16 1.03 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 109.321 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 94' ' ' CYS . . . . . 0.403 ' SG ' ' OD1' ' A' ' 71' ' ' ASN . 0.0 OUTLIER 173.26 75.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 108.32 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.323 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 3.5 mt . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -155.52 117.23 4.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.56 1.162 . . . . 0.0 109.981 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 39.84 65.53 0.71 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 110.305 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 7.0 t80 -177.53 163.15 1.92 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.102 . . . . 0.0 111.037 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . 72.79 160.6 0.16 Allowed Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.12 . . . . 0.0 109.277 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 138.77 23.46 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.489 1.784 . . . . 0.0 110.97 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 47.2 t -65.41 119.32 9.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.301 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . 0.467 ' O ' ' N ' ' A' ' 10' ' ' LYS . 0.5 OUTLIER -64.56 -41.6 96.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.352 179.952 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.44 ' O ' ' N ' ' A' ' 13' ' ' CYS . 15.0 m 66.31 -74.17 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 108.286 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.467 ' N ' ' O ' ' A' ' 8' ' ' ASP . 11.5 tttt -39.1 -58.14 1.19 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.305 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -66.62 -50.02 51.65 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.512 1.133 . . . . 0.0 111.006 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.5 mm-40 -53.3 -22.49 7.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 0.763 . . . . 0.0 110.279 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 0.44 ' N ' ' O ' ' A' ' 9' ' ' CYS . 79.3 m -90.87 61.49 4.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 108.288 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 2.3 m -94.21 -37.95 11.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 110.434 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.577 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -67.56 -46.21 47.04 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.128 . . . . 0.0 110.381 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . 0.577 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -74.98 -22.1 15.21 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.522 1.801 . . . . 0.0 110.997 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 6.8 m -114.84 30.49 7.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.105 . . . . 0.0 108.283 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.501 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.3 OUTLIER -77.72 -51.31 1.83 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 110.302 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . 0.501 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -75.02 -36.31 2.61 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.486 1.782 . . . . 0.0 110.976 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.402 ' O ' ' CB ' ' A' ' 23' ' ' CYS . 2.6 tp -57.87 -59.75 4.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.445 1.091 . . . . 0.0 109.31 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.8 m -46.81 -62.3 1.45 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.442 1.089 . . . . 0.0 110.4 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.98 -25.87 3.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.297 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.402 ' CB ' ' O ' ' A' ' 20' ' ' LEU . 2.0 t -71.79 -50.62 28.23 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.438 1.086 . . . . 0.0 108.345 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 6.2 mtpm? -54.55 -49.91 69.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.288 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.406 ' O ' ' C ' ' A' ' 26' ' ' LYS . 2.0 mm-40 -52.89 -68.86 0.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 110.299 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.1 OUTLIER -39.81 -38.73 0.7 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 0.0 109.317 179.959 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 1.8 m -69.47 -58.26 4.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 108.298 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -40.17 -43.33 1.63 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.149 . . . . 0.0 109.295 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 43.8 mm-40 -64.37 -54.7 28.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 110.272 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.22 -28.29 67.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.99 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 62.0 m -105.67 52.99 0.72 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 108.274 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -87.25 -64.43 1.15 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.557 1.161 . . . . 0.0 110.34 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 67.0 p -65.96 -26.0 67.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.357 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.1 m -46.7 122.24 4.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.095 . . . . 0.0 109.984 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -56.61 -68.3 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.305 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -72.37 65.52 0.63 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 109.332 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 9.6 ttmt -44.03 -63.8 0.79 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.9 mptt -41.47 -69.26 0.14 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 109.3 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 35.7 m -43.24 -55.83 3.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 0.0 110.442 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.456 ' O ' ' N ' ' A' ' 44' ' ' CYS . 9.0 t -49.71 -63.17 1.19 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 108.306 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 46.0 mtp180 -50.38 -40.9 50.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.465 1.103 . . . . 0.0 110.319 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.7 -56.56 20.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 110.315 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . 0.457 ' O ' ' CB ' ' A' ' 47' ' ' ALA . 4.7 m-80 -69.38 -19.85 63.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.544 1.153 . . . . 0.0 109.265 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' CYS . . . . . 0.456 ' N ' ' O ' ' A' ' 40' ' ' CYS . 6.1 t -79.43 -23.94 42.81 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 108.297 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . 0.429 ' O ' ' N ' ' A' ' 49' ' ' CYS . 22.0 ttpt -78.21 -56.28 4.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.74 -6.6 42.51 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.457 ' CB ' ' O ' ' A' ' 43' ' ' ASN . . . -70.56 -62.24 1.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.31 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 23.6 p-10 -118.93 -29.92 5.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 109.268 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 45' ' ' LYS . 1.6 m -82.99 51.39 1.93 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 108.357 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.457 ' CB ' ' HD3' ' A' ' 51' ' ' PRO . 0.1 OUTLIER -86.27 -55.33 0.38 Allowed Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 0.0 110.281 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.457 ' HD3' ' CB ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.93 -39.09 1.35 Allowed 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.52 1.8 . . . . 0.0 111.025 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 66.8 mt-30 -58.97 -44.39 91.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.309 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . 0.404 ' HB2' ' O ' ' A' ' 49' ' ' CYS . 10.5 t70 -62.77 -40.22 96.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 109.29 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 3.5 mtpt -60.84 -60.13 4.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 26.1 t -43.16 -32.77 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 109.274 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' CYS . . . . . 0.436 ' SG ' ' CZ ' ' A' ' 60' ' ' ARG . 42.7 t -78.38 -56.66 4.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.129 . . . . 0.0 108.305 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 56' ' ' CYS . 16.3 t0 -40.07 -57.57 1.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 109.307 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -43.15 -55.48 3.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.297 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 36.0 t -50.08 -58.57 5.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 108.277 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' ARG . . . . . 0.436 ' CZ ' ' SG ' ' A' ' 56' ' ' CYS . 9.5 mtt85 -54.4 -36.03 63.51 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.496 1.123 . . . . 0.0 110.322 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.4 ' N ' ' O ' ' A' ' 57' ' ' ASP . 2.2 ttp -69.71 -55.96 8.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.99 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 66' ' ' ALA . 0.3 OUTLIER -60.03 -55.96 27.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 109.318 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 5.1 t -48.76 -42.63 36.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.565 1.165 . . . . 0.0 108.306 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 -56.87 -56.19 24.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.103 . . . . 0.0 109.589 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 15.9 ttmt -64.87 -24.84 67.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 109.31 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 66' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 70' ' ' ALA . . . -74.31 -56.72 4.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 26.1 t -62.16 -17.28 57.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 0.0 108.339 179.936 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . 0.433 ' HG2' ' CB ' ' A' ' 76' ' ' CYS . 6.2 ttm180 -91.55 -42.25 10.34 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 110.315 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -87.37 3.27 47.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 66' ' ' ALA . . . -108.95 -83.2 0.56 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.321 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 5.8 m-80 -53.56 -72.18 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 72' ' ' CYS . . . . . 0.474 ' CB ' ' SG ' ' A' ' 76' ' ' CYS . 89.6 m -57.24 -89.53 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 108.333 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . 0.402 ' CB ' ' O ' ' A' ' 72' ' ' CYS . . . 77.89 -64.27 0.3 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 0.0 109.266 179.938 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -77.23 -57.24 3.94 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 110.051 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 17.2 mm-40 -53.68 -25.5 18.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.289 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 76' ' ' CYS . . . . . 0.474 ' SG ' ' CB ' ' A' ' 72' ' ' CYS . 21.9 m -112.52 99.54 47.56 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 108.299 179.925 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -164.79 0.25 Allowed 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.523 1.801 . . . . 0.0 111.013 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . 0.502 ' HE3' ' CE1' ' A' ' 79' ' ' HIS . 1.8 pttt -90.73 153.67 20.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . 0.502 ' CE1' ' HE3' ' A' ' 78' ' ' LYS . 39.1 m170 67.82 -66.92 0.2 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 0.0 109.582 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . 0.464 ' N ' ' O ' ' A' ' 78' ' ' LYS . 0.4 OUTLIER -42.7 95.48 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 110.336 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . 0.598 ' CD2' ' O ' ' A' ' 81' ' ' HIS . 0.2 OUTLIER -80.58 116.91 20.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 109.633 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.8 mppt? 59.1 65.26 1.23 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.12 . . . . 0.0 109.324 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.411 ' N ' ' HB3' ' A' ' 86' ' ' CYS . 0.1 OUTLIER -65.26 160.39 21.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.524 1.14 . . . . 0.0 109.99 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -53.91 -56.07 21.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.254 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -67.14 -25.34 66.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 110.412 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.442 ' O ' ' N ' ' A' ' 89' ' ' CYS . 44.3 t -70.04 -65.32 0.74 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 108.274 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 46.1 mtp180 -41.93 -33.73 0.58 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.342 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -70.26 -47.8 59.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.298 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . 0.442 ' N ' ' O ' ' A' ' 86' ' ' CYS . 0.6 OUTLIER -60.75 -61.24 2.73 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 108.261 -179.958 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 38.7 mtp -51.48 -21.4 2.38 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.468 1.105 . . . . 0.0 110.977 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 12.5 ttpt -52.73 -55.07 25.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 0.0 109.313 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 1.9 m -99.06 -48.51 4.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 110.368 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 2.3 m-80 -50.79 -36.04 34.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.289 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 1.5 t -131.69 -143.53 0.23 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 108.317 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.353 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.5 t -62.96 -49.84 73.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.989 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 12.7 mt-10 59.1 168.96 0.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.457 1.098 . . . . 0.0 110.305 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -83.31 111.97 19.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 110.997 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -114.19 157.78 41.37 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.458 1.099 . . . . 0.0 109.289 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 -173.42 1.56 Allowed 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.502 1.791 . . . . 0.0 110.966 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 50.9 t -85.09 -32.22 7.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.137 . . . . 0.0 109.287 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 10.9 t70 62.41 136.37 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.436 1.085 . . . . 0.0 109.339 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.44 ' O ' ' N ' ' A' ' 11' ' ' GLY . 98.1 m -127.69 -173.04 2.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 108.243 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 79.3 tttt 66.26 -74.86 0.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . 0.44 ' N ' ' O ' ' A' ' 9' ' ' CYS . . . -60.6 -38.9 95.73 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.434 1.084 . . . . 0.0 111.037 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -67.8 -23.62 65.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 0.765 . . . . 0.0 110.332 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 0.406 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 68.8 m -96.77 62.81 1.95 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 108.288 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.446 ' O ' ' N ' ' A' ' 18' ' ' GLU . 1.8 m -94.54 -44.27 7.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 110.383 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.591 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -61.47 -46.02 94.36 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 110.404 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . 0.591 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.4 Cg_endo -74.99 -20.26 17.07 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.477 1.777 . . . . 0.0 111.005 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . 0.406 ' SG ' ' O ' ' A' ' 13' ' ' CYS . 12.4 m -116.73 30.11 7.53 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.435 1.084 . . . . 0.0 108.301 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.507 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.2 OUTLIER -74.32 -57.72 2.11 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 110.29 179.978 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . 0.507 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.96 -25.67 11.73 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.462 1.769 . . . . 0.0 110.996 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -69.94 -53.48 17.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 16.5 m -57.52 -51.03 71.12 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.515 1.135 . . . . 0.0 110.36 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.71 -39.01 35.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -64.48 -61.22 2.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 108.321 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.73 -47.28 50.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.298 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -55.6 -68.36 0.21 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 110.311 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 25' ' ' GLU . 1.7 tmtt? -39.65 -43.16 1.31 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.148 . . . . 0.0 109.297 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . 0.421 ' O ' ' N ' ' A' ' 31' ' ' CYS . 67.9 m -61.39 -58.9 6.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 108.287 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -42.24 -57.19 2.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 7.8 mm-40 -52.73 -56.6 14.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 110.333 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -59.11 -19.27 43.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.551 1.157 . . . . 0.0 110.013 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . 0.421 ' N ' ' O ' ' A' ' 27' ' ' CYS . 94.7 m -115.7 57.12 0.75 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 108.308 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -82.96 121.31 26.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 0.0 110.247 -179.945 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 14.7 t 42.1 31.77 0.26 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.382 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -78.92 145.3 34.16 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 109.988 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -49.74 114.18 1.01 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.276 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 4.6 m-20 68.52 58.66 0.41 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.277 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 12.0 ttmt -41.88 -55.37 3.11 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.124 . . . . 0.0 109.264 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 6.1 mptt -42.72 -63.39 0.79 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 37.9 m -51.31 -55.94 15.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.584 1.178 . . . . 0.0 110.413 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 15.2 t -44.54 -63.31 0.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 108.274 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 12.6 mtp180 -54.68 -47.76 73.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.338 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.12 -49.54 51.45 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 110.312 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -59.96 -45.12 93.69 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.496 1.123 . . . . 0.0 109.312 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 34.8 t -61.99 -40.72 96.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.462 1.101 . . . . 0.0 108.272 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.0 -28.14 49.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 109.274 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -86.13 -23.53 26.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.322 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -46.13 -58.89 3.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.254 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 13.9 t0 -169.01 43.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -131.78 20.8 4.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 108.295 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.526 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.2 OUTLIER -77.84 -50.1 1.96 Allowed Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.573 1.17 . . . . 0.0 110.298 -179.999 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.526 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -75.02 -23.04 14.15 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.48 1.779 . . . . 0.0 110.988 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 35.1 mt-30 -77.19 -51.33 11.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 110.282 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 13.4 t70 -58.06 -30.39 66.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 0.0 109.322 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.5 mtpt -69.87 -62.07 1.53 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.335 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 16.5 t -44.93 -48.69 2.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' CYS . . . . . . . . . . . . . 37.7 t -58.24 -55.52 33.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 108.316 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.403 ' O ' ' N ' ' A' ' 61' ' ' MET . 0.1 OUTLIER -40.53 -49.99 2.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.476 1.11 . . . . 0.0 109.314 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . 0.444 ' O ' ' N ' ' A' ' 61' ' ' MET . . . -47.52 -63.58 1.01 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.278 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 16.5 t -42.87 -54.67 4.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.463 1.102 . . . . 0.0 108.295 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 5.5 mtt180 -57.92 -36.4 72.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.433 1.083 . . . . 0.0 110.315 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.444 ' N ' ' O ' ' A' ' 58' ' ' ALA . 2.2 ttp -71.82 -34.29 69.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 111.004 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' LYS . . . . . 0.402 ' O ' ' C ' ' A' ' 63' ' ' CYS . 0.0 OUTLIER -79.99 -55.57 4.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.314 179.991 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' CYS . . . . . 0.402 ' C ' ' O ' ' A' ' 62' ' ' LYS . 48.0 t -41.92 -50.46 4.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 108.258 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -47.26 -68.96 0.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 0.0 109.63 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 10.4 mtmm -53.83 -53.5 51.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 109.297 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 66' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 70' ' ' ALA . . . -44.56 -57.13 3.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 109.31 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 8.5 t -48.9 -48.99 42.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 108.304 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 6.5 ttm180 -57.28 -45.33 84.18 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.455 1.097 . . . . 0.0 110.336 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -82.13 4.05 24.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.561 1.163 . . . . 0.0 109.308 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 66' ' ' ALA . . . -99.93 -66.7 0.89 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.334 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 78.4 m-20 -88.35 -54.96 3.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 32.0 m -71.04 61.81 0.28 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 108.329 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -93.26 -16.63 24.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.254 -179.924 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.4 t -106.27 -26.43 11.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 110.017 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -87.9 -2.85 58.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 110.31 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.8 m -150.31 92.36 4.02 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 108.297 -179.945 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 -164.21 0.22 Allowed 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.523 1.801 . . . . 0.0 111.003 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -40.25 -65.51 0.4 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.482 1.114 . . . . 0.0 109.271 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 55.7 m170 -114.34 103.55 11.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 109.59 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . 0.428 ' OE1' ' N ' ' A' ' 83' ' ' SER . 2.9 pp20? -90.25 -38.9 13.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.143 . . . . 0.0 110.329 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . 0.515 ' O ' ' C ' ' A' ' 82' ' ' LYS . 5.8 p80 43.73 87.24 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.625 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . 0.515 ' C ' ' O ' ' A' ' 81' ' ' HIS . 0.0 OUTLIER 30.89 80.13 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 0.0 109.315 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.428 ' N ' ' OE1' ' A' ' 80' ' ' GLU . 7.4 t -94.72 158.18 15.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.555 1.159 . . . . 0.0 110.029 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 24.7 t0 -81.15 -36.48 30.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 109.282 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -76.66 -25.01 53.27 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.456 1.098 . . . . 0.0 110.382 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 46.0 t -74.89 -69.35 0.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 108.343 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 83.7 mtt180 -42.0 -34.72 0.74 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 110.349 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 88' ' ' ALA . . . . . 0.412 ' O ' ' CB ' ' A' ' 91' ' ' LYS . . . -63.39 -53.18 56.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 5.8 t -56.79 -58.96 5.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.097 . . . . 0.0 108.274 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 35.9 mtp -47.71 -30.41 3.81 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 0.0 111.001 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . 0.412 ' CB ' ' O ' ' A' ' 88' ' ' ALA . 11.0 tttp -45.46 -53.51 8.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.572 1.17 . . . . 0.0 109.347 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.4 m -103.33 -57.71 2.0 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 110.419 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 7.6 m-80 -42.74 -44.63 4.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 93.7 m -115.43 68.92 0.72 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 108.301 179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 3.2 mp . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -175.06 155.45 1.98 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 110.018 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -137.95 77.32 1.62 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.154 . . . . 0.0 110.282 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -132.48 -54.96 0.96 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.549 1.155 . . . . 0.0 111.001 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -53.44 161.36 1.5 Allowed Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 109.304 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 141.06 26.07 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.477 1.778 . . . . 0.0 110.945 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 93.2 t -63.69 -73.8 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.276 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 60.5 m-20 63.92 18.36 11.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.408 ' CB ' ' HA ' ' A' ' 60' ' ' ARG . 0.1 OUTLIER 42.66 67.07 0.66 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 108.31 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -102.47 -81.02 0.5 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 109.364 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -70.78 -6.92 60.6 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.449 1.093 . . . . 0.0 111.026 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 5.8 tp-100 -94.82 -31.71 13.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 0.772 . . . . 0.0 110.308 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 52.9 m -96.12 56.28 1.63 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 108.293 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 21.4 m -95.44 -30.36 13.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 110.366 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.586 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -74.06 -46.6 6.47 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 110.389 -179.992 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . 0.586 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.01 -21.61 15.67 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.479 1.778 . . . . 0.0 110.959 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 20.2 m -110.12 15.31 22.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 108.267 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.523 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.7 OUTLIER -71.52 -50.46 10.51 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.476 1.11 . . . . 0.0 110.321 -179.997 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . 0.523 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -75.01 -33.62 4.43 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.504 1.791 . . . . 0.0 110.996 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 2.8 tp -61.08 -58.74 7.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.304 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 5.6 m -51.75 -54.95 22.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.391 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.31 -28.04 7.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.406 ' O ' ' SG ' ' A' ' 27' ' ' CYS . 1.8 t -68.53 -49.39 59.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 108.258 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.5 mtpm? -59.68 -49.88 76.02 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.534 1.146 . . . . 0.0 109.313 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.404 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.5 OUTLIER -55.02 -68.91 0.15 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 110.313 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 25' ' ' GLU . 5.6 tttt -40.03 -49.38 2.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.256 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . 0.406 ' SG ' ' O ' ' A' ' 23' ' ' CYS . 82.3 m -61.14 -51.74 67.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 108.301 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -48.8 -45.36 40.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 109.273 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 43.3 mm-40 -62.07 -57.73 10.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.432 1.083 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -57.33 -25.52 59.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.977 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 86.5 m -103.43 48.5 0.85 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.443 1.089 . . . . 0.0 108.296 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -86.69 -58.21 2.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 110.301 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 19.0 p -73.31 -26.06 60.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 110.365 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.6 m -46.51 126.79 8.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.963 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -60.1 -67.31 0.4 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 109.274 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -72.41 73.34 0.99 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.278 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 5.4 mtpt -57.41 -54.92 41.34 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -43.94 -62.46 1.12 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.346 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 61.9 m -52.98 -61.97 1.95 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 110.341 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 5.0 t -43.37 -59.28 2.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.1 . . . . 0.0 108.325 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' ARG . . . . . 0.444 ' O ' ' N ' ' A' ' 44' ' ' CYS . 8.3 mtm180 -49.6 -60.43 2.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.271 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 2.2 mtt180 -49.93 -34.53 20.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.277 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . 0.45 ' O ' ' N ' ' A' ' 46' ' ' LYS . 1.5 t-20 -63.57 -27.77 69.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.115 . . . . 0.0 109.312 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' CYS . . . . . 0.444 ' N ' ' O ' ' A' ' 41' ' ' ARG . 44.1 t -43.04 -45.89 5.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 108.33 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.23 -45.29 91.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.127 . . . . 0.0 109.249 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 43' ' ' ASN . 18.1 mmtt -73.67 -7.15 50.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.278 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -75.13 -61.44 1.89 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.28 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 179.97 40.06 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.267 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.44 ' SG ' ' SG ' ' A' ' 44' ' ' CYS . 1.6 m -123.73 27.71 7.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 108.319 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.554 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.3 OUTLIER -75.33 -48.41 4.18 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 110.257 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.554 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -74.98 -35.56 3.08 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.521 1.801 . . . . 0.0 110.987 -179.941 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 78.4 mt-30 -63.7 -50.62 68.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.283 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 18.7 t0 -57.47 -35.4 70.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . 0.424 ' O ' ' N ' ' A' ' 57' ' ' ASP . 28.9 mttt -63.15 -61.65 2.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.947 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 71.1 t -43.9 -32.07 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.161 . . . . 0.0 109.292 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' CYS . . . . . . . . . . . . . 53.7 t -73.25 -49.95 24.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 108.295 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.424 ' N ' ' O ' ' A' ' 54' ' ' LYS . 41.6 t0 -53.27 -61.72 2.11 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . 0.403 ' C ' ' O ' ' A' ' 57' ' ' ASP . . . -40.48 -48.01 2.72 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 47.8 t -54.21 -57.21 12.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 108.296 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' ARG . . . . . 0.408 ' HA ' ' CB ' ' A' ' 9' ' ' CYS . 48.4 mtt180 -56.79 -30.24 63.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.307 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.7 ttp -74.69 -40.02 61.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.455 1.097 . . . . 0.0 111.011 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -72.49 -40.56 66.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -50.7 -46.57 58.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.464 1.102 . . . . 0.0 108.338 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.529 ' CD2' ' HE3' ' A' ' 90' ' ' MET . 10.9 t60 -49.71 -63.65 1.04 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.582 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 6.0 mtpt -58.05 -25.16 60.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -71.79 -54.6 9.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.293 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 38.5 t -65.14 -23.5 67.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 108.3 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -67.65 -31.93 72.27 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.45 1.094 . . . . 0.0 110.291 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -98.64 -40.09 8.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.14 . . . . 0.0 109.314 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -62.22 -93.56 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -40.92 -65.86 0.38 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.283 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 58.8 m -78.81 82.55 5.02 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 0.0 108.264 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -96.24 -12.1 25.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 2.9 m -115.45 -47.08 2.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 110.006 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 75' ' ' GLU . . . . . 0.419 ' CD ' ' N ' ' A' ' 75' ' ' GLU . 0.5 OUTLIER -64.23 -24.42 67.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 110.297 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 2.0 m -146.06 85.4 7.56 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 108.302 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -89.36 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.444 1.76 . . . . 0.0 110.964 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -149.37 45.27 0.97 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.314 -179.932 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -170.03 -171.3 1.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 109.589 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER 61.67 94.41 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 2.6 p80 -70.84 -30.23 66.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.584 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -134.03 87.79 2.4 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.567 1.167 . . . . 0.0 109.324 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.2 t -108.36 118.9 37.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 0.0 109.998 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 18.5 t70 -48.86 -61.14 2.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.449 1.093 . . . . 0.0 109.315 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 85' ' ' THR . . . . . 0.401 HG22 ' N ' ' A' ' 86' ' ' CYS . 9.8 t -54.38 -38.77 66.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 0.0 110.407 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.401 ' N ' HG22 ' A' ' 85' ' ' THR . 44.4 t -62.05 -68.9 0.28 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 108.268 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 43.9 mtp85 -39.66 -38.02 0.58 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 0.0 110.313 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -74.52 -54.54 7.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.307 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 46.2 t -42.73 -45.1 4.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 108.331 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 90' ' ' MET . . . . . 0.529 ' HE3' ' CD2' ' A' ' 64' ' ' HIS . 24.3 mtp -67.58 -59.45 3.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.942 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 10.1 ttpt -47.55 -30.68 3.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 24.8 m -63.1 -58.04 8.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.389 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 93' ' ' ASN . . . . . 0.441 ' O ' ' N ' ' A' ' 95' ' ' LYS . 6.6 m-80 -117.7 -61.98 1.62 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 3.7 m -69.12 70.54 0.23 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 0.0 108.297 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.441 ' N ' ' O ' ' A' ' 93' ' ' ASN . 40.0 tttt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 0.0 109.291 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 2.4 pt . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.242 -0.651 . . . . 0.0 109.242 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 62.8 p -112.57 152.49 28.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.951 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -85.79 73.68 10.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.111 . . . . 0.0 110.264 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 11.9 m-85 -145.24 174.91 10.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . 60.89 163.93 0.1 Allowed Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 109.319 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 176.51 9.83 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.505 1.792 . . . . 0.0 110.978 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.418 ' CG1' ' SG ' ' A' ' 67' ' ' CYS . 0.6 OUTLIER -93.05 135.57 27.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 109.281 -179.971 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 64.0 t0 -109.02 87.0 2.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.246 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 23.1 m -45.17 -52.57 9.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 108.26 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.34 -51.91 6.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.282 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -69.98 -40.5 73.47 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.503 1.127 . . . . 0.0 111.005 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.4 ' O ' ' SG ' ' A' ' 13' ' ' CYS . 0.6 OUTLIER -77.19 55.45 1.18 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 0.755 . . . . 0.0 110.281 -179.95 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 0.4 ' SG ' ' O ' ' A' ' 12' ' ' GLN . 59.3 m -159.24 66.97 0.41 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 108.321 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.419 ' N ' ' HD2' ' A' ' 16' ' ' PRO . 3.4 m -112.04 -48.38 3.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.372 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.588 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -63.68 -45.99 82.58 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.454 1.096 . . . . 0.0 110.347 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . 0.588 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -74.95 -18.05 19.17 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.465 1.771 . . . . 0.0 110.992 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 60.7 m -118.79 29.38 7.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 108.298 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.484 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 1.5 mt-10 -76.62 -56.08 1.48 Allowed Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.149 . . . . 0.0 110.271 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . 0.484 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.95 -35.57 3.11 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.493 1.786 . . . . 0.0 111.045 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.406 ' HG ' ' HA ' ' A' ' 53' ' ' ASP . 0.1 OUTLIER -60.24 -54.46 45.47 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.456 1.097 . . . . 0.0 109.278 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 7.9 m -58.67 -51.05 71.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 110.369 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.85 -46.79 51.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.093 . . . . 0.0 109.288 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -42.75 -58.69 2.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 108.315 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 10.1 mtpt -57.64 -51.71 68.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.305 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.405 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -49.92 -65.38 0.57 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.095 . . . . 0.0 110.307 179.973 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 25' ' ' GLU . 1.6 tttt -39.56 -54.1 2.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 109.271 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 68.7 m -57.01 -53.45 57.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 108.301 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -40.03 -56.31 1.88 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.258 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 24.6 mm-40 -57.16 -50.87 71.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 110.3 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.57 -27.0 35.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 0.0 109.972 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.8 m -107.88 57.44 0.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 108.319 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -74.17 -50.38 19.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 110.266 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 21.1 p -124.75 57.41 1.27 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 110.371 -179.949 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -100.07 155.39 17.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 0.0 110.034 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -57.81 -66.19 0.51 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.347 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -100.2 90.37 4.33 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.296 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 36.9 mtpt -77.78 -58.22 3.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 109.34 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -45.76 -39.66 8.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 109.31 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 86.6 m -73.68 -59.08 2.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 110.406 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 1.5 t -41.97 -60.87 1.27 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 108.287 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 30.1 mtm180 -42.42 -41.5 2.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.102 . . . . 0.0 110.342 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -72.83 -52.08 16.3 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.141 . . . . 0.0 110.331 179.946 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . 0.451 ' O ' ' N ' ' A' ' 46' ' ' LYS . 12.2 m-20 -48.12 -39.33 20.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.269 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' CYS . . . . . 0.458 ' HA ' ' CB ' ' A' ' 47' ' ' ALA . 49.3 t -43.55 -41.12 4.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 108.3 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -51.02 -46.6 61.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.288 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 43' ' ' ASN . 12.1 mmtt -82.79 -29.85 29.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 109.343 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.458 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -45.61 -58.39 3.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 109.281 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 6.6 t0 -173.58 58.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.137 . . . . 0.0 109.299 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -154.83 37.82 0.41 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.473 1.108 . . . . 0.0 108.315 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.558 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.3 OUTLIER -77.84 -47.81 2.24 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 110.318 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.558 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -74.97 -39.9 1.08 Allowed 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.505 1.792 . . . . 0.0 110.978 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 64.4 mt-30 -59.52 -51.93 67.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 110.322 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . 0.406 ' HA ' ' HG ' ' A' ' 20' ' ' LEU . 10.1 t70 -55.16 -39.06 69.09 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 109.282 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 20.7 mttt -63.34 -62.79 1.45 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.344 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.401 ' O ' ' CB ' ' A' ' 58' ' ' ALA . 34.2 t -41.7 -51.01 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 109.283 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' CYS . . . . . 0.45 ' O ' ' N ' ' A' ' 59' ' ' CYS . 47.5 t -48.18 -65.84 0.5 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 108.311 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 47.3 t0 -42.35 -43.34 3.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.149 . . . . 0.0 109.324 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . 0.401 ' CB ' ' O ' ' A' ' 55' ' ' VAL . . . -47.88 -44.69 29.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.45 ' N ' ' O ' ' A' ' 56' ' ' CYS . 41.7 t -53.69 -60.95 2.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 0.0 108.314 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' ARG . . . . . 0.476 ' HB3' ' CZ ' ' A' ' 60' ' ' ARG . 16.5 mtp-105 -53.11 -32.17 45.96 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 110.313 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 2.3 ttp -73.19 -55.57 6.27 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 111.034 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' LYS . . . . . 0.406 ' O ' ' N ' ' A' ' 66' ' ' ALA . 0.2 OUTLIER -61.94 -51.29 68.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.266 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' CYS . . . . . 0.405 ' O ' ' N ' ' A' ' 66' ' ' ALA . 41.8 t -45.54 -57.28 4.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 108.272 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.445 ' CE1' ' HE2' ' A' ' 90' ' ' MET . 5.9 t60 -43.06 -60.28 1.7 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.533 1.146 . . . . 0.0 109.584 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -59.67 -31.36 69.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 66' ' ' ALA . . . . . 0.406 ' N ' ' O ' ' A' ' 62' ' ' LYS . . . -65.93 -58.85 4.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.128 . . . . 0.0 109.31 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 67' ' ' CYS . . . . . 0.425 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 41.9 t -56.3 -47.81 77.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 108.316 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . 0.403 ' O ' ' C ' ' A' ' 72' ' ' CYS . 0.0 OUTLIER -51.28 -59.15 4.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.105 . . . . 0.0 110.328 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -61.78 -14.98 37.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.425 ' CB ' ' O ' ' A' ' 67' ' ' CYS . . . -74.8 -75.35 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.262 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 48.4 m-80 -83.37 -62.08 1.68 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.13 . . . . 0.0 109.255 -179.936 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 72' ' ' CYS . . . . . 0.403 ' C ' ' O ' ' A' ' 68' ' ' ARG . 2.5 m -71.86 66.78 0.58 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 108.28 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -85.05 -46.07 11.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 0.0 109.276 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 67.8 m -91.86 -36.27 13.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 109.972 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 19.2 mp0 -49.6 -30.52 8.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 110.305 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -102.63 107.29 53.6 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 108.254 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 164.27 33.66 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.519 1.8 . . . . 0.0 111.021 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 39.6 tptt -86.37 71.82 10.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 23.6 t-160 -175.67 -63.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.609 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.3 mt-10 -63.86 -174.82 0.11 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 110.316 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 3.8 p80 -127.45 -59.55 1.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 109.537 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -126.77 80.77 1.96 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 109.3 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 6.0 p -82.76 132.54 35.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 110.015 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 99.8 m-20 -41.46 -57.43 2.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.12 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 11.8 t -43.01 -48.54 6.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 110.416 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 1.8 t -64.82 -52.18 58.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 108.274 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . 0.464 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 15.3 mtp-105 -53.09 -36.31 60.56 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 110.293 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -69.83 -29.49 66.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.27 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -76.7 -57.76 3.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 108.286 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 90' ' ' MET . . . . . 0.445 ' HE2' ' CE1' ' A' ' 64' ' ' HIS . 1.8 ppp? -61.29 -22.93 65.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.988 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . 0.436 ' N ' ' HG3' ' A' ' 90' ' ' MET . 33.2 tttt -59.25 -40.71 86.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 3.9 m -99.25 -58.82 1.85 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 110.388 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 10.6 m-80 -51.58 -56.16 15.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 0.0 109.312 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 39.5 m -91.14 -133.5 0.12 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 108.283 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.236 -179.92 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 1.4 tt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 65.2 m -151.05 163.38 38.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.003 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 15.7 mt-10 -122.84 87.4 2.75 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.113 . . . . 0.0 110.349 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -176.4 -52.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -45.8 166.79 0.14 Allowed Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 109.266 -179.944 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 122.61 7.33 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.487 1.783 . . . . 0.0 111.033 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 76.9 t -76.79 162.44 4.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.422 1.077 . . . . 0.0 109.321 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 8.4 p-10 -140.16 148.85 42.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.288 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.443 ' O ' ' N ' ' A' ' 11' ' ' GLY . 6.8 m -99.38 -153.4 0.44 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 108.338 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 8.2 tttt 62.39 -81.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.325 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . 0.443 ' N ' ' O ' ' A' ' 9' ' ' CYS . . . -61.42 -26.51 66.44 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.495 1.122 . . . . 0.0 110.969 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -93.13 53.79 2.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 0.79 . . . . 0.0 110.262 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 59.0 m -158.73 60.86 0.43 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.456 1.098 . . . . 0.0 108.281 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.446 ' O ' ' N ' ' A' ' 18' ' ' GLU . 2.5 m -99.44 -48.13 4.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 110.375 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.579 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -58.41 -46.82 99.6 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.416 180.0 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . 0.579 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.01 -10.93 21.42 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.56 1.821 . . . . 0.0 110.957 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 55.7 m -123.42 26.41 7.89 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.115 . . . . 0.0 108.309 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.508 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 2.0 mt-10 -75.34 -57.53 1.66 Allowed Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 110.348 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . 0.508 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.5 Cg_endo -74.95 -28.48 9.21 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.469 1.773 . . . . 0.0 111.05 179.936 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -68.06 -56.62 8.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 0.0 109.335 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 17.0 m -53.77 -50.36 66.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.145 . . . . 0.0 110.343 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.14 -44.36 61.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 109.318 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -56.62 -46.05 81.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.135 . . . . 0.0 108.306 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -62.95 -48.09 80.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.336 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.402 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -53.43 -66.37 0.4 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 110.242 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.2 OUTLIER -39.49 -43.21 1.23 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 109.311 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . 0.438 ' O ' ' N ' ' A' ' 30' ' ' SER . 74.5 m -63.38 -59.94 4.02 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 108.321 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -41.46 -55.95 2.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 109.31 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 9.5 mm-40 -52.83 -38.84 61.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 110.292 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' SER . . . . . 0.438 ' N ' ' O ' ' A' ' 27' ' ' CYS . 0.3 OUTLIER -90.34 20.31 4.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 110.001 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 19.8 m -148.02 39.71 0.94 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 108.26 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . 0.558 ' O ' ' CB ' ' A' ' 33' ' ' THR . 5.3 mt-10 -105.1 115.5 30.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.135 . . . . 0.0 110.295 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' THR . . . . . 0.558 ' CB ' ' O ' ' A' ' 32' ' ' GLU . 0.6 OUTLIER 86.47 -22.61 0.16 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 110.394 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -48.53 150.45 1.36 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 110.012 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.62 -63.22 0.74 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.278 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -110.28 93.2 4.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 109.325 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.5 mtpt -73.41 -55.64 6.1 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.303 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.58 -62.18 1.81 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.284 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 32.0 m -47.76 -51.15 23.3 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.533 1.146 . . . . 0.0 110.394 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 41.3 t -43.65 -66.99 0.31 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 108.288 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 72.0 mtp180 -48.72 -52.46 23.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 110.349 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.6 mpt_? -45.65 -63.01 1.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 110.282 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 4.7 t-20 -62.44 -23.27 66.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 109.291 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 5.5 t -72.95 -24.84 60.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 108.293 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.2 ttpm? -68.15 -30.22 69.3 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.507 1.13 . . . . 0.0 109.296 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . 0.443 ' HD3' ' CG ' ' A' ' 50' ' ' GLU . 2.9 mmtp -91.74 -20.92 21.03 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -52.09 -57.52 9.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -163.09 51.74 0.17 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.337 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.7 m -154.78 32.96 0.4 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.14 . . . . 0.0 108.278 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.552 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 1.3 mt-10 -77.76 -48.8 2.17 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.127 . . . . 0.0 110.247 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.552 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -75.01 -31.59 6.06 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.496 1.787 . . . . 0.0 110.945 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 51.2 mt-30 -68.27 -54.33 18.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 110.329 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 27.6 t0 -52.84 -29.53 28.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.328 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 8.3 mttt -73.92 -61.11 1.96 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.274 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 61.7 t -41.25 -44.67 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' CYS . . . . . 0.438 ' O ' ' N ' ' A' ' 59' ' ' CYS . 17.9 t -57.54 -67.1 0.36 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 108.291 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 7.2 t70 -43.24 -49.56 6.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.265 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . 0.438 ' O ' ' N ' ' A' ' 62' ' ' LYS . . . -44.13 -41.0 5.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.278 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.438 ' N ' ' O ' ' A' ' 56' ' ' CYS . 35.8 t -56.86 -62.56 1.66 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 108.275 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 95.7 mtt180 -52.65 -23.08 5.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.293 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -86.03 -34.65 20.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 110.996 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 58' ' ' ALA . 0.0 OUTLIER -77.48 -54.23 6.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 109.306 -179.975 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' CYS . . . . . 0.45 ' O ' ' CB ' ' A' ' 67' ' ' CYS . 41.5 t -41.19 -38.17 1.05 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 108.363 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 32.3 t-80 -58.27 -59.46 5.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.434 1.083 . . . . 0.0 109.593 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 7.8 mttt -65.11 -51.71 59.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.266 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 66' ' ' ALA . . . . . 0.405 ' O ' ' N ' ' A' ' 70' ' ' ALA . . . -51.26 -59.49 4.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 67' ' ' CYS . . . . . 0.45 ' CB ' ' O ' ' A' ' 63' ' ' CYS . 21.4 t -53.55 -45.25 69.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 108.275 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . 0.436 ' CZ ' ' HB3' ' A' ' 76' ' ' CYS . 0.6 OUTLIER -57.25 -45.25 84.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 110.32 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -76.61 -13.6 60.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.304 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.405 ' N ' ' O ' ' A' ' 66' ' ' ALA . . . -74.63 -67.04 0.67 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 0.0 109.342 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 10.6 m-80 -88.11 -68.24 0.77 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.122 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 61.7 m -58.81 169.19 1.03 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 108.33 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -179.53 -50.79 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.309 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.96 -42.79 18.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.557 1.16 . . . . 0.0 110.029 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 1.3 mp0 -62.02 -21.79 65.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 110.267 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 76' ' ' CYS . . . . . 0.436 ' HB3' ' CZ ' ' A' ' 68' ' ' ARG . 1.8 m -125.04 100.8 32.83 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 108.285 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -170.4 0.78 Allowed 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.444 1.76 . . . . 0.0 110.985 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -63.09 -60.11 3.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 109.313 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -70.45 -172.46 0.6 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.654 179.948 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 68.95 147.74 0.06 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 110.296 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . 0.431 ' H ' ' CD2' ' A' ' 81' ' ' HIS . 5.8 p80 -103.36 -44.54 5.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 109.597 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . 0.413 ' CD ' ' HD2' ' A' ' 87' ' ' ARG . 0.0 OUTLIER -152.56 104.68 2.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 1.106 . . . . 0.0 109.314 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -93.73 166.56 12.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 110.027 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 4.0 t70 -70.46 -40.29 73.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 109.336 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 1.2 t -73.85 -19.05 60.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.451 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 89' ' ' CYS . 49.1 t -83.27 -69.72 0.61 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.135 . . . . 0.0 108.316 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . 0.476 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 16.2 mtp-105 -43.16 -28.75 0.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.292 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -74.03 -47.22 38.38 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 109.32 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 86' ' ' CYS . 1.7 t -58.8 -61.06 2.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.53 1.144 . . . . 0.0 108.267 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 90' ' ' MET . . . . . 0.447 ' O ' ' N ' ' A' ' 95' ' ' LYS . 2.4 ppp? -53.79 -21.69 7.91 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . 0.44 ' N ' ' HG3' ' A' ' 90' ' ' MET . 5.0 ttpt -53.1 -54.3 37.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.103 . . . . 0.0 109.33 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 3.3 m -97.97 -58.33 2.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 0.0 110.403 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -43.63 -56.32 3.8 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.112 . . . . 0.0 109.311 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 47.2 t -92.19 -109.24 0.1 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 108.281 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 90' ' ' MET . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.154 . . . . 0.0 109.254 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 3.0 mt . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -101.04 133.17 45.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.584 1.177 . . . . 0.0 109.977 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 -131.67 -58.05 0.98 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.308 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 54.9 t80 -135.42 90.31 2.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 111.004 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -141.2 152.06 63.47 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.117 . . . . 0.0 109.297 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 137.95 22.3 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.486 1.782 . . . . 0.0 110.98 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 43.2 t -94.29 90.67 2.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.304 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -95.47 21.61 7.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 1.055 ' SG ' ' SG ' ' A' ' 13' ' ' CYS . 0.7 OUTLIER 61.85 62.99 1.18 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 108.352 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 4.3 mtpt -89.25 -85.7 0.2 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.257 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -64.31 -10.92 44.5 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.548 1.155 . . . . 0.0 110.976 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.7 mm100 -89.34 -12.54 40.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 0.798 . . . . 0.0 110.33 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 1.055 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 60.8 m -113.44 68.51 0.68 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 108.319 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 3.2 m -115.55 -43.29 3.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.088 . . . . 0.0 110.394 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.586 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -75.55 -46.37 4.26 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.122 . . . . 0.0 110.397 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . 0.586 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.4 Cg_endo -74.96 -12.27 21.58 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.516 1.798 . . . . 0.0 111.014 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 85.1 m -124.27 19.49 8.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 108.327 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.484 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.0 OUTLIER -69.96 -56.07 7.83 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 110.313 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . 0.484 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -75.05 -22.58 14.57 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.486 1.782 . . . . 0.0 110.998 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.431 ' CD2' ' O ' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -75.29 -43.22 52.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.274 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 5.8 m -64.67 -42.97 95.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 0.0 110.411 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.28 -37.81 67.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.238 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.4 ' O ' ' SG ' ' A' ' 27' ' ' CYS . 0.1 OUTLIER -57.88 -68.86 0.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 108.32 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 3.1 mtpt -42.11 -50.19 4.76 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 109.301 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -52.66 -68.54 0.16 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 110.257 -179.952 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.81 -39.27 0.77 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 109.305 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . 0.429 ' O ' ' N ' ' A' ' 31' ' ' CYS . 16.0 m -64.91 -61.6 2.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 108.304 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -40.98 -48.66 3.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.314 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 43.1 mm-40 -61.17 -44.8 96.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.14 . . . . 0.0 110.267 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' SER . . . . . 0.403 ' N ' ' O ' ' A' ' 27' ' ' CYS . 0.2 OUTLIER -91.96 24.85 3.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.56 1.163 . . . . 0.0 110.021 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 27' ' ' CYS . 56.4 m -159.1 42.57 0.23 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.151 . . . . 0.0 108.291 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -86.63 -57.57 2.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.311 179.947 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 42.8 p -67.05 -27.59 67.51 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 110.432 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -48.62 113.69 0.82 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 1.118 . . . . 0.0 109.99 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.29 -60.46 1.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 179.942 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -85.64 89.27 7.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 12.5 mtpt -68.77 -62.05 1.55 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.1 -54.43 3.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' THR . . . . . 0.404 ' O ' ' C ' ' A' ' 40' ' ' CYS . 46.0 m -55.6 -59.54 4.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 110.392 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.404 ' C ' ' O ' ' A' ' 39' ' ' THR . 2.8 t -41.05 -53.74 2.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 108.241 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' ARG . . . . . 0.408 ' O ' ' N ' ' A' ' 44' ' ' CYS . 4.1 mtt180 -62.19 -57.62 10.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 110.297 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.4 -48.7 1.96 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 110.288 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 1.7 m-80 -71.07 -42.28 69.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.322 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' CYS . . . . . 0.408 ' N ' ' O ' ' A' ' 41' ' ' ARG . 34.5 t -53.88 -33.54 56.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 108.324 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -62.74 -40.75 98.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.322 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 2.7 tppp? -75.56 -23.07 56.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -48.37 -60.72 2.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 109.255 -179.947 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 15.4 t0 -165.47 53.95 0.11 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.562 1.164 . . . . 0.0 109.328 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 7.4 m -142.36 24.57 1.93 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.146 . . . . 0.0 108.278 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.568 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 8.4 mm-40 -67.12 -47.68 50.8 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 110.269 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.568 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.98 -22.95 14.31 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.422 1.748 . . . . 0.0 111.007 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 45.3 mt-30 -80.25 -58.87 2.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 110.281 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 3.2 t70 -51.98 -31.66 30.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . 0.429 ' C ' ' N ' ' A' ' 56' ' ' CYS . 7.3 mtpt -71.91 -67.12 0.56 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.425 1.078 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.453 ' CG2' ' O ' ' A' ' 51' ' ' PRO . 69.7 t -39.01 -31.42 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' CYS . . . . . 0.429 ' N ' ' C ' ' A' ' 54' ' ' LYS . 6.8 t -67.71 -65.66 0.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 0.0 108.303 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.418 ' C ' ' O ' ' A' ' 56' ' ' CYS . 53.6 t0 -39.29 -51.5 2.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -44.83 -52.11 8.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.638 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 40.7 t -49.34 -61.77 1.91 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 108.284 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 27.3 mtt180 -53.5 -39.44 64.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 110.265 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -65.28 -40.9 94.47 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.494 1.121 . . . . 0.0 110.974 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.14 -40.32 71.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -56.41 -45.12 80.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 108.289 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.474 ' CD2' ' HE1' ' A' ' 90' ' ' MET . 0.6 OUTLIER -44.37 -55.78 4.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.578 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 10.5 mttt -70.21 -39.23 75.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.473 1.108 . . . . 0.0 109.236 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 66' ' ' ALA . . . . . 0.4 ' O ' ' N ' ' A' ' 70' ' ' ALA . . . -53.82 -52.09 61.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.353 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 67' ' ' CYS . . . . . 0.443 ' O ' ' N ' ' A' ' 70' ' ' ALA . 48.6 t -58.07 -51.29 70.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 108.331 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -45.9 -35.08 4.29 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.446 1.091 . . . . 0.0 110.286 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -90.5 -26.13 19.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 67' ' ' CYS . . . -78.92 -77.16 0.18 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.338 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -60.15 -73.36 0.09 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.553 1.158 . . . . 0.0 109.26 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 62.9 m -73.76 167.83 20.62 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.469 1.105 . . . . 0.0 108.266 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -172.67 -43.72 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.115 . . . . 0.0 109.26 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 8.2 t -88.95 -43.21 11.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.134 . . . . 0.0 109.996 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -57.51 -35.44 70.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 110.307 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 18.1 m -116.01 102.4 53.87 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 108.275 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -174.03 1.79 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.502 1.791 . . . . 0.0 111.037 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.78 -74.44 0.08 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.285 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . 0.436 ' O ' ' CB ' ' A' ' 80' ' ' GLU . 0.0 OUTLIER -61.85 -82.99 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.593 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . 0.436 ' CB ' ' O ' ' A' ' 79' ' ' HIS . 0.3 OUTLIER 81.95 147.83 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.275 179.983 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 56.7 m-70 -139.54 63.13 1.5 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.483 1.114 . . . . 0.0 109.573 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 57.11 57.24 4.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -77.9 131.55 37.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.153 . . . . 0.0 110.032 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 53.1 m-20 -58.63 -58.53 8.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.322 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 6.3 t -39.33 -44.94 1.37 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 110.393 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.418 ' C ' ' N ' ' A' ' 88' ' ' ALA . 51.9 t -64.36 -65.88 0.62 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 108.296 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 29.7 mtp85 -39.86 -30.05 0.08 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 110.321 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 88' ' ' ALA . . . . . 0.418 ' N ' ' C ' ' A' ' 86' ' ' CYS . . . -83.4 -59.11 2.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.271 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 17.3 t -42.39 -37.2 1.49 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 0.0 108.301 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 90' ' ' MET . . . . . 0.474 ' HE1' ' CD2' ' A' ' 64' ' ' HIS . 8.6 mtp -70.62 -62.73 1.28 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.999 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 10.0 tttt -51.48 -28.87 14.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.302 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 60.4 m -56.9 -57.99 10.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.414 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -126.33 -58.73 1.34 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.434 1.084 . . . . 0.0 109.313 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 29.2 m -70.3 71.24 0.43 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 108.321 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 6.1 tttt . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 -179.999 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 1.6 pt . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 85.3 p -61.99 135.34 57.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.963 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -134.97 152.8 52.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.291 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -118.53 117.87 30.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.13 . . . . 0.0 111.006 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -163.91 156.3 15.07 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -175.23 2.26 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.519 1.799 . . . . 0.0 110.989 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.0 t -134.94 125.9 46.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.292 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 25.0 p-10 -122.71 151.43 41.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 109.345 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -79.85 56.81 2.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 108.252 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 1.4 tttp -98.1 -81.44 0.44 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.29 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -68.29 -7.63 52.45 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.496 1.122 . . . . 0.0 111.025 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.7 mm100 -95.17 -23.19 17.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 0.749 . . . . 0.0 110.265 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 87.1 m -101.7 71.71 1.33 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 108.317 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.8 m -112.68 -39.25 4.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.566 1.166 . . . . 0.0 110.43 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.591 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -75.75 -45.61 4.09 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 110.414 179.985 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . 0.591 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.01 -14.5 21.09 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.524 1.802 . . . . 0.0 111.01 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 80.8 m -121.78 20.28 10.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 108.298 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.478 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.0 OUTLIER -69.64 -56.16 8.28 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 110.308 -179.959 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . 0.478 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -74.99 -27.34 10.11 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.489 1.784 . . . . 0.0 110.995 179.951 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -68.6 -58.11 4.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 10.8 m -52.33 -51.5 58.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 110.406 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.94 -40.35 43.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.302 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -65.91 -51.58 57.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 108.252 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -56.97 -46.26 82.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.407 1.067 . . . . 0.0 109.305 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -56.52 -68.1 0.25 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 110.271 -179.972 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.61 -38.37 0.6 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.526 1.141 . . . . 0.0 109.244 -179.962 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 89.3 m -68.43 -60.74 2.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 108.264 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -42.22 -51.85 4.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 18.2 mm-40 -52.24 -53.2 46.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.454 1.096 . . . . 0.0 110.276 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.15 -30.6 70.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.451 1.094 . . . . 0.0 110.012 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 73.8 m -97.12 46.09 1.04 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 108.285 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -69.48 -71.35 0.23 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 110.286 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 2.1 p -95.05 52.87 1.49 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.143 . . . . 0.0 110.43 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 2.4 p -99.78 125.39 45.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.034 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -53.11 -54.15 39.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 11.6 m-20 -104.75 61.1 0.7 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.284 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -42.15 -51.35 4.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.117 . . . . 0.0 109.293 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -43.76 -64.91 0.57 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.346 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 42.8 m -57.36 -51.4 69.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 110.407 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 51.4 t -43.23 -65.32 0.5 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 108.316 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' ARG . . . . . 0.414 ' O ' ' N ' ' A' ' 45' ' ' LYS . 34.1 mtp180 -54.6 -48.13 72.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 110.347 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -45.91 -50.71 14.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 110.355 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 4.0 t-20 -61.93 -45.56 93.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.152 . . . . 0.0 109.3 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 18.9 t -60.62 -31.88 71.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 108.296 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . 0.414 ' N ' ' O ' ' A' ' 41' ' ' ARG . 0.0 OUTLIER -64.96 -26.12 68.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -88.88 -22.02 23.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.31 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -47.26 -61.01 2.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 179.947 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -164.95 42.03 0.08 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -136.62 26.87 3.08 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.534 1.146 . . . . 0.0 108.343 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.522 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.3 OUTLIER -78.02 -49.72 1.93 Allowed Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 0.0 110.283 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.522 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -75.05 -29.65 7.92 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.444 1.76 . . . . 0.0 111.014 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 51.9 mt-30 -69.74 -52.45 25.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 110.281 179.94 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -55.15 -27.04 42.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.294 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . 0.409 ' C ' ' N ' ' A' ' 56' ' ' CYS . 7.1 mttt -74.7 -64.32 1.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 0.0 109.304 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 81.4 t -40.27 -32.27 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.265 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' CYS . . . . . 0.409 ' N ' ' C ' ' A' ' 54' ' ' LYS . 9.8 t -67.75 -58.65 4.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 108.277 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 58.1 t0 -42.67 -55.83 3.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 109.336 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -41.02 -55.46 2.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.276 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 43.0 t -48.32 -52.04 23.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 108.338 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 50.0 mtt180 -61.79 -36.81 82.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 110.259 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.9 ttp -68.44 -42.13 79.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 110.97 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.32 -42.8 68.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.455 1.097 . . . . 0.0 109.283 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' CYS . . . . . 0.429 ' O ' ' N ' ' A' ' 66' ' ' ALA . 0.5 OUTLIER -52.81 -58.89 5.4 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.108 . . . . 0.0 108.294 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.401 ' CD2' ' HB3' ' A' ' 94' ' ' CYS . 2.5 t-80 -39.97 -66.77 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.589 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.72 -34.49 52.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.264 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 66' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 63' ' ' CYS . . . -63.99 -51.67 63.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -53.87 -42.07 68.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 108.311 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . 0.401 ' O ' ' C ' ' A' ' 72' ' ' CYS . 3.3 tmm_? -56.94 -47.73 79.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 110.286 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -81.39 3.67 23.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.299 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -101.88 -57.58 2.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 109.302 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 26.3 m-80 -96.77 -57.82 2.2 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 0.0 109.366 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 72' ' ' CYS . . . . . 0.401 ' C ' ' O ' ' A' ' 68' ' ' ARG . 22.1 m -72.88 61.02 0.54 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 108.296 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -86.21 -44.75 11.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 109.332 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 74' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 75' ' ' GLU . 4.0 m -69.86 -57.59 4.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 110.016 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 75' ' ' GLU . . . . . 0.4 ' C ' ' O ' ' A' ' 74' ' ' SER . 22.8 mp0 -38.0 -75.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.161 . . . . 0.0 110.319 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -59.38 110.45 2.73 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 108.289 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -79.22 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.541 1.811 . . . . 0.0 110.997 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -163.65 147.84 10.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 109.333 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 43.68 81.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.611 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -174.41 83.31 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 110.306 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . 0.439 ' H ' ' CD2' ' A' ' 81' ' ' HIS . 14.5 m-70 -42.44 -53.16 4.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.613 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 8.0 mtmt -129.22 123.56 32.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.163 . . . . 0.0 109.33 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -118.11 144.82 45.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.03 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 32.8 t0 -48.74 -63.86 0.97 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 0.0 109.264 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 85' ' ' THR . . . . . 0.465 ' CG2' ' N ' ' A' ' 86' ' ' CYS . 8.0 t -58.26 -50.91 71.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 110.415 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.465 ' N ' ' CG2' ' A' ' 85' ' ' THR . 1.8 t -49.41 -65.64 0.53 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 108.272 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 20.2 mtp180 -38.56 -49.48 1.52 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 110.288 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -53.42 -49.16 67.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . 0.437 ' N ' ' O ' ' A' ' 86' ' ' CYS . 6.2 t -61.95 -56.36 20.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 108.288 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 59.7 mtp -52.91 -25.22 11.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 110.998 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 9.2 tttt -50.79 -51.34 51.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.326 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 4.1 m -103.24 -58.5 1.86 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.339 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 10.4 m-80 -40.42 -46.76 2.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 94' ' ' CYS . . . . . 0.401 ' HB3' ' CD2' ' A' ' 64' ' ' HIS . 77.9 m -110.64 77.07 1.02 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 0.0 108.31 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 4.4 tttt . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.425 1.078 . . . . 0.0 109.268 179.991 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 2.5 pp . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 69.2 m 62.82 101.58 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.135 . . . . 0.0 110.005 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.5 mt-10 65.68 159.82 0.12 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.299 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 16.4 m-85 -76.83 123.83 26.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.152 . . . . 0.0 110.975 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -110.47 160.0 30.11 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.346 179.944 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.97 -177.63 3.6 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.482 1.78 . . . . 0.0 111.07 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 74.0 t -105.66 -21.68 5.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.133 . . . . 0.0 109.292 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 20.6 m-20 49.82 -176.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 6.5 m -153.1 -47.98 0.1 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 108.283 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.66 -45.69 39.07 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -72.07 -46.26 36.76 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.455 1.097 . . . . 0.0 111.027 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.406 ' O ' ' SG ' ' A' ' 13' ' ' CYS . 9.9 mm-40 -72.63 57.93 0.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 0.747 . . . . 0.0 110.316 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 0.406 ' SG ' ' O ' ' A' ' 12' ' ' GLN . 44.7 m -160.43 63.61 0.32 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 108.269 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.445 ' O ' ' N ' ' A' ' 18' ' ' GLU . 2.0 m -110.11 -49.7 3.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 110.422 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.585 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -60.68 -46.37 97.11 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 110.405 179.963 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . 0.585 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -74.99 -16.01 20.46 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.52 1.8 . . . . 0.0 111.01 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 60.2 m -119.91 28.74 7.92 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 108.29 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.506 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.4 OUTLIER -74.7 -57.19 2.02 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 110.291 179.97 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . 0.506 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -75.01 -34.49 3.77 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.475 1.776 . . . . 0.0 111.014 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.461 ' C ' ' CD2' ' A' ' 20' ' ' LEU . 0.1 OUTLIER -61.18 -53.2 59.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.269 -179.998 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 13.0 m -59.0 -56.89 16.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.366 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.69 -37.95 30.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 109.264 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 9.8 t -60.97 -56.62 18.98 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.511 1.132 . . . . 0.0 108.312 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 26.6 mtpt -53.99 -49.18 69.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 109.301 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -52.92 -66.9 0.3 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.295 179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.54 -44.59 1.46 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 109.298 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 1.7 m -59.63 -56.11 25.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.443 1.09 . . . . 0.0 108.273 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -40.57 -52.3 2.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.31 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 39.4 mm-40 -55.44 -45.43 76.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.334 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -72.67 -11.34 60.59 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.084 . . . . 0.0 110.023 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 87.5 m -120.41 54.21 1.06 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 108.289 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -103.08 -55.89 2.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.434 1.084 . . . . 0.0 110.256 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 74.8 p -70.72 -24.74 62.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.373 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.27 135.53 32.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.509 1.131 . . . . 0.0 110.015 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -53.79 -61.0 2.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.097 . . . . 0.0 109.291 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -93.66 88.12 5.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 109.298 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 mppt? -63.29 -58.34 7.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.54 -69.61 0.13 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 30.7 m -45.84 -53.62 9.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 110.371 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.441 ' O ' ' N ' ' A' ' 44' ' ' CYS . 33.3 t -47.1 -66.11 0.46 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.135 . . . . 0.0 108.298 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' ARG . . . . . 0.444 ' O ' ' N ' ' A' ' 45' ' ' LYS . 17.9 mtm180 -48.96 -53.68 18.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 110.293 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -46.9 -53.04 13.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 110.25 -179.938 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 5.6 m-20 -71.46 -22.77 61.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' CYS . . . . . 0.441 ' N ' ' O ' ' A' ' 40' ' ' CYS . 2.9 t -77.38 -22.66 51.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 108.304 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . 0.502 ' CE ' ' OD2' ' A' ' 53' ' ' ASP . 0.0 OUTLIER -75.17 -51.08 14.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 179.982 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -80.17 -6.25 57.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -65.1 -62.14 1.72 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 109.286 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 44.2 t0 -121.79 -32.55 3.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.105 . . . . 0.0 109.305 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.416 ' O ' ' HB2' ' A' ' 53' ' ' ASP . 1.6 m -80.73 53.03 1.81 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.515 1.135 . . . . 0.0 108.293 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.469 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.2 OUTLIER -83.06 -53.81 0.58 Allowed Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 110.331 179.959 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.469 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.97 -33.78 4.36 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.511 1.795 . . . . 0.0 111.033 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 62.0 mt-30 -64.66 -52.03 59.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.305 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . 0.502 ' OD2' ' CE ' ' A' ' 45' ' ' LYS . 14.2 t70 -53.26 -31.56 44.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . 0.408 ' O ' ' C ' ' A' ' 55' ' ' VAL . 19.0 mttt -71.6 -62.58 1.36 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.263 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.439 ' O ' ' CB ' ' A' ' 58' ' ' ALA . 55.8 t -39.98 -57.77 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.311 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' CYS . . . . . 0.406 ' C ' ' O ' ' A' ' 55' ' ' VAL . 48.6 t -41.67 -62.47 0.88 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 108.272 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 20.7 t0 -42.97 -47.67 5.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 61' ' ' MET . . . -42.41 -57.75 2.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.28 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 44.3 t -43.64 -52.49 6.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 108.288 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 95.6 mtt180 -60.42 -35.26 75.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.269 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.451 ' N ' ' O ' ' A' ' 58' ' ' ALA . 1.2 ttp -71.7 -43.5 65.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 110.975 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.54 -53.17 14.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 17.1 t -49.55 -54.99 15.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.469 1.106 . . . . 0.0 108.286 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 13.0 t-80 -39.88 -56.3 1.82 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.133 . . . . 0.0 109.597 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.01 -48.84 67.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -46.89 -59.35 3.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.153 . . . . 0.0 109.298 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 6.4 t -57.28 -46.73 82.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 108.337 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.0 -44.94 67.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.097 . . . . 0.0 110.308 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -78.48 -18.4 54.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.309 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -72.34 -72.16 0.25 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 8.8 m-80 -78.3 -69.09 0.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 109.281 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 8.4 m -65.66 -178.6 0.57 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 108.271 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . 170.68 -49.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 0.0 109.296 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.7 t -83.58 -39.24 20.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.981 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -54.41 -24.29 19.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 110.266 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -105.93 104.79 50.86 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 108.316 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 177.81 8.08 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.49 1.784 . . . . 0.0 110.983 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . 0.432 ' O ' ' CB ' ' A' ' 79' ' ' HIS . 39.6 tptt -71.81 142.13 49.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 109.26 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . 0.432 ' CB ' ' O ' ' A' ' 78' ' ' LYS . 0.1 OUTLIER 82.09 -53.38 0.23 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.598 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 2.9 mp0 -74.45 164.88 26.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 110.269 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 6.4 p80 -156.54 -49.04 0.07 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.473 1.108 . . . . 0.0 109.638 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.9 mtmt -85.23 53.95 2.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -88.14 137.55 32.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.135 . . . . 0.0 109.993 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 27.6 m-20 -55.47 -42.67 74.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -63.7 -18.43 64.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 110.413 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 2.7 t -94.65 -43.44 8.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 108.294 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 43.1 mtp180 -59.73 -33.86 72.19 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.15 . . . . 0.0 110.303 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -72.12 -32.71 67.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 109.294 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 3.7 t -72.63 -58.72 3.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 108.31 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 90' ' ' MET . . . . . 0.446 ' HG3' ' N ' ' A' ' 91' ' ' LYS . 2.5 ppp? -57.42 -24.24 54.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 111.007 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . 0.446 ' N ' ' HG3' ' A' ' 90' ' ' MET . 6.6 ttpt -80.84 -7.05 59.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.324 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 30.5 m -89.07 -43.1 11.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 110.43 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 93' ' ' ASN . . . . . 0.407 ' O ' ' N ' ' A' ' 95' ' ' LYS . 0.2 OUTLIER -115.6 -55.07 2.47 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.45 1.094 . . . . 0.0 109.305 179.974 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 94' ' ' CYS . . . . . 0.428 ' C ' ' O ' ' A' ' 90' ' ' MET . 60.2 m -69.76 65.36 0.22 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.563 1.164 . . . . 0.0 108.304 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.407 ' N ' ' O ' ' A' ' 93' ' ' ASN . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 9.4 mm . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 10.8 t -122.33 -51.86 1.96 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 110.011 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -147.43 109.5 4.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.14 . . . . 0.0 110.273 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.458 ' O ' ' CB ' ' A' ' 5' ' ' ALA . 0.2 OUTLIER -170.05 148.14 3.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 111.036 179.957 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.458 ' CB ' ' O ' ' A' ' 4' ' ' PHE . . . 80.95 154.89 0.12 Allowed Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.094 . . . . 0.0 109.316 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 155.63 43.11 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.465 1.771 . . . . 0.0 110.993 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.4 ' O ' ' CB ' ' A' ' 8' ' ' ASP . 76.8 t -76.79 -78.51 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.11 . . . . 0.0 109.32 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . 0.4 ' CB ' ' O ' ' A' ' 7' ' ' VAL . 6.4 m-20 75.22 121.08 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.94 ' SG ' ' SG ' ' A' ' 13' ' ' CYS . 0.1 OUTLIER -78.08 68.42 4.11 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.15 . . . . 0.0 108.317 179.986 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -97.25 -77.59 0.49 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.27 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -71.51 -3.97 55.75 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.561 1.163 . . . . 0.0 111.02 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 3.2 mm100 -96.83 -25.18 15.56 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.448 0.734 . . . . 0.0 110.272 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 0.94 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 50.1 m -105.03 64.03 0.71 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 108.303 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.439 ' O ' ' N ' ' A' ' 18' ' ' GLU . 2.7 m -96.13 -41.93 8.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 110.414 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.596 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -63.36 -45.49 84.44 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 110.421 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . 0.596 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.03 -23.96 13.23 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.525 1.803 . . . . 0.0 111.012 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 4.9 m -114.72 30.77 7.1 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.485 1.116 . . . . 0.0 108.336 179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.523 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.3 OUTLIER -77.69 -50.03 2.04 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.381 1.051 . . . . 0.0 110.32 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . 0.523 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.99 -37.9 1.83 Allowed 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.476 1.777 . . . . 0.0 110.951 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.419 HD21 ' CB ' ' A' ' 56' ' ' CYS . 2.0 tp -56.52 -59.24 5.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.271 -179.915 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 2.3 m -50.84 -49.87 57.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 110.355 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.08 -28.28 57.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.289 -179.922 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -68.78 -63.07 1.13 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 108.302 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -49.63 -47.96 49.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 109.293 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.407 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -52.57 -68.32 0.18 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 110.284 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.4 OUTLIER -39.69 -40.09 0.87 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 39.6 m -66.0 -58.15 6.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.563 1.165 . . . . 0.0 108.297 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -41.38 -52.5 3.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 -179.943 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 23.2 mm-40 -51.37 -56.72 11.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.339 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.16 -25.02 67.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 110.006 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 57.1 m -106.97 51.74 0.73 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 108.276 -179.932 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -77.15 -44.75 29.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 44.5 p -132.3 66.33 1.56 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.417 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -110.88 150.53 29.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 109.958 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.97 -69.38 0.14 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.271 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -108.17 91.29 3.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 109.334 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.15 -46.27 75.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.273 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.432 ' HG3' ' CD ' ' A' ' 42' ' ' ARG . 0.1 OUTLIER -54.37 -63.99 0.97 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.087 . . . . 0.0 109.332 -179.974 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 14.9 m -51.16 -47.25 62.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.404 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 7.8 t -46.99 -64.76 0.69 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 108.266 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' ARG . . . . . 0.403 ' O ' ' N ' ' A' ' 44' ' ' CYS . 75.8 mtp180 -59.32 -52.95 63.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 110.309 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . 0.432 ' CD ' ' HG3' ' A' ' 38' ' ' LYS . 0.1 OUTLIER -42.78 -61.7 1.19 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.11 . . . . 0.0 110.302 179.98 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 7.5 t-20 -57.53 -29.81 64.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.286 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' CYS . . . . . 0.442 ' HA ' ' CB ' ' A' ' 47' ' ' ALA . 4.7 t -68.32 -23.67 64.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 108.293 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 3.8 ttpm? -64.24 -40.09 95.31 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 109.335 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 4.9 mttt -92.02 -13.23 31.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.442 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -58.4 -58.18 9.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.283 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.9 t70 -158.07 44.16 0.31 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.7 m -143.84 20.18 1.81 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 108.346 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.539 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.7 OUTLIER -68.33 -49.67 31.62 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 110.3 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.539 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -75.03 -38.22 1.67 Allowed 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.51 1.795 . . . . 0.0 111.001 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 78.2 mt-30 -60.57 -46.37 90.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.299 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 37.7 t0 -61.3 -36.11 79.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.143 . . . . 0.0 109.296 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . 0.42 ' C ' ' N ' ' A' ' 56' ' ' CYS . 7.6 mtpp -63.42 -60.81 2.88 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.13 . . . . 0.0 109.289 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 78.1 t -43.8 -27.73 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' CYS . . . . . 0.42 ' N ' ' C ' ' A' ' 54' ' ' LYS . 44.3 t -87.09 -59.88 2.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 0.0 108.297 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.409 ' C ' ' O ' ' A' ' 56' ' ' CYS . 0.3 OUTLIER -39.99 -33.43 0.21 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.554 1.159 . . . . 0.0 109.266 -179.97 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . 0.464 ' O ' ' N ' ' A' ' 61' ' ' MET . . . -66.3 -55.34 16.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.295 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.42 ' N ' ' O ' ' A' ' 56' ' ' CYS . 13.5 t -51.31 -27.9 10.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 108.284 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 15.6 mtp180 -82.14 -26.77 33.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.523 1.14 . . . . 0.0 110.362 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 61' ' ' MET . . . . . 0.464 ' N ' ' O ' ' A' ' 58' ' ' ALA . 0.0 OUTLIER -83.35 -12.08 56.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.52 1.137 . . . . 0.0 110.97 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 55.9 mttt -96.56 -59.74 1.76 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -46.14 -40.95 11.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 108.308 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.449 ' NE2' ' C ' ' A' ' 95' ' ' LYS . 0.0 OUTLIER -48.96 -62.1 1.71 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.603 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.16 -36.83 84.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -56.65 -59.75 4.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.284 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 34.4 t -49.09 -45.9 43.93 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 108.308 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -57.21 -46.67 82.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 110.313 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -81.81 4.03 23.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 109.283 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -92.09 -70.76 0.68 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.094 . . . . 0.0 109.239 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . 0.432 ' O ' ' N ' ' A' ' 73' ' ' ALA . 8.9 m-80 -89.95 -55.1 3.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.559 1.162 . . . . 0.0 109.271 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 78.1 m -71.04 62.05 0.29 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.454 1.097 . . . . 0.0 108.29 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . 0.432 ' N ' ' O ' ' A' ' 71' ' ' ASN . . . -88.43 -31.34 18.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 1.152 . . . . 0.0 109.316 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -93.85 -50.46 5.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.011 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 12.1 mp0 -47.77 -25.64 1.32 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.107 . . . . 0.0 110.259 -179.945 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 23.0 m -116.9 100.93 53.62 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 108.34 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 166.15 29.86 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.485 1.782 . . . . 0.0 111.027 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.34 56.8 2.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -169.42 38.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.587 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -155.13 -177.32 6.45 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.566 1.166 . . . . 0.0 110.313 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 2.6 p80 -119.04 -48.71 2.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 109.622 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -158.02 79.44 0.84 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.29 179.928 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -69.74 154.41 42.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.002 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 23.2 t0 -57.44 -64.25 0.96 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.307 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 1.5 t -48.39 -31.12 5.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 110.41 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 49.2 t -72.15 -62.85 1.28 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.1 . . . . 0.0 108.286 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 50.1 mtp180 -44.92 -39.66 5.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -71.7 -53.86 12.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.094 . . . . 0.0 109.333 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 46.8 t -44.11 -41.16 5.42 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 1.136 . . . . 0.0 108.312 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 35.9 mtp -71.31 -60.79 2.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.979 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 11.0 ttmt -51.18 -25.41 5.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 99.6 m -66.54 -58.4 5.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 110.375 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 93' ' ' ASN . . . . . 0.449 ' O ' ' N ' ' A' ' 95' ' ' LYS . 6.9 m-80 -124.3 -64.55 1.11 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 109.358 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 94' ' ' CYS . . . . . 0.402 ' O ' ' C ' ' A' ' 95' ' ' LYS . 74.8 m -68.44 71.77 0.2 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 108.298 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.449 ' C ' ' NE2' ' A' ' 64' ' ' HIS . 2.0 tmtt? . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.296 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 2.7 mp . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 49.7 m -49.44 116.72 1.85 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 110.038 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -75.03 110.88 9.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.273 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 79.4 m-85 54.26 174.4 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 110.977 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . 63.25 146.6 0.09 OUTLIER Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.45 1.094 . . . . 0.0 109.305 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 147.89 34.56 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.485 1.782 . . . . 0.0 111.021 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 15.9 t -50.9 149.37 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 15.4 p-10 -101.39 165.63 11.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 52.9 m -135.22 -48.59 0.72 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 108.321 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 5.1 mttt -51.33 -56.0 15.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.283 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -66.67 -54.57 21.71 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.47 1.106 . . . . 0.0 111.023 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -44.02 -39.3 4.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 0.794 . . . . 0.0 110.271 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 1.239 ' SG ' ' SG ' ' A' ' 59' ' ' CYS . 6.5 t -75.86 77.25 2.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 108.265 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.423 ' O ' ' CB ' ' A' ' 18' ' ' GLU . 3.4 m -115.86 -43.88 2.97 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.094 . . . . 0.0 110.356 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.605 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -73.41 -45.38 7.66 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 110.439 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . 0.605 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.01 -26.58 10.76 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.49 1.784 . . . . 0.0 111.024 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 39.2 m -108.94 20.62 18.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 108.318 179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.538 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.6 OUTLIER -72.94 -49.14 7.7 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.327 179.937 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . 0.538 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -74.94 -3.75 14.38 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.518 1.799 . . . . 0.0 110.982 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.428 ' CD2' ' SG ' ' A' ' 56' ' ' CYS . 2.9 tp -93.74 -63.18 1.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 109.317 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 3.5 m -46.73 -53.74 11.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.095 . . . . 0.0 110.378 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.75 -36.36 36.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.401 ' SG ' ' OE1' ' A' ' 52' ' ' GLN . 1.8 t -63.6 -59.75 4.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 108.295 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.86 -47.86 70.59 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.584 1.178 . . . . 0.0 109.301 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.404 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -55.17 -68.47 0.19 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.468 1.105 . . . . 0.0 110.267 -179.972 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.85 -46.46 1.98 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 109.302 -179.954 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . 0.4 ' O ' ' N ' ' A' ' 31' ' ' CYS . 92.9 m -64.1 -52.23 60.21 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.462 1.101 . . . . 0.0 108.276 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -44.2 -49.47 9.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.331 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 35.8 mm-40 -54.29 -57.81 9.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 110.295 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.82 -20.36 63.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.05 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . 0.4 ' N ' ' O ' ' A' ' 27' ' ' CYS . 69.7 m -107.89 51.08 0.75 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.098 . . . . 0.0 108.292 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -92.05 -56.85 2.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 110.318 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 76.5 p -74.07 -26.79 60.57 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.487 1.117 . . . . 0.0 110.397 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.1 m -48.76 115.91 1.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 109.993 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -46.34 -67.67 0.26 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 109.34 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -75.44 80.36 2.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 109.311 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.5 mtmt -63.25 -58.69 6.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.25 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.3 tttp -42.24 -60.44 1.46 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 15.9 m -47.38 -47.05 26.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.423 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 2.0 t -62.6 -51.67 66.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 0.0 108.334 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 27.1 mtm180 -53.24 -29.68 33.99 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.333 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.0 -52.97 7.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 110.302 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -47.92 -34.94 9.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 109.283 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' CYS . . . . . 0.644 ' SG ' ' SG ' ' A' ' 49' ' ' CYS . 46.1 t -50.3 -44.35 53.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.094 . . . . 0.0 108.263 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 9.9 tttt -50.0 -31.19 12.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.449 1.093 . . . . 0.0 109.279 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 3.7 mmtp -92.96 -25.63 17.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.149 . . . . 0.0 109.273 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -53.98 -59.61 4.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 12.0 t0 -179.34 54.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . 0.644 ' SG ' ' SG ' ' A' ' 44' ' ' CYS . 1.6 m -142.83 20.32 1.98 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 108.333 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.533 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.7 OUTLIER -70.04 -49.94 17.71 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 110.302 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.533 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.98 -26.42 10.97 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.523 1.802 . . . . 0.0 110.998 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . 0.403 ' CD ' ' O ' ' A' ' 19' ' ' PRO . 79.5 mt-30 -73.85 -49.37 25.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 6.3 t70 -61.65 -43.11 99.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.145 . . . . 0.0 109.298 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 57' ' ' ASP . 15.7 mtpt -53.51 -53.29 53.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.299 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 6.8 t -50.86 -30.39 8.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.44 1.087 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' CYS . . . . . 0.428 ' SG ' ' CD2' ' A' ' 20' ' ' LEU . 5.4 t -71.9 -35.1 69.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 108.308 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.449 ' N ' ' O ' ' A' ' 54' ' ' LYS . 52.1 t0 -61.59 -53.62 53.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 0.0 109.312 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -57.19 -27.71 62.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 1.239 ' SG ' ' SG ' ' A' ' 13' ' ' CYS . 15.7 t -72.48 -57.3 4.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 108.304 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 5.1 mtt85 -60.12 -24.84 64.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 110.267 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -78.45 -49.96 12.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 110.974 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.47 -54.51 27.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.321 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 42.0 t -42.26 -59.7 1.72 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 0.0 108.272 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.3 t-160 -42.51 -69.12 0.15 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 1.146 . . . . 0.0 109.635 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 5.2 mttp -49.24 -40.85 35.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.301 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 66' ' ' ALA . . . . . 0.469 ' O ' ' CB ' ' A' ' 70' ' ' ALA . . . -59.22 -44.93 92.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.298 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 67' ' ' CYS . . . . . 0.424 ' O ' ' N ' ' A' ' 71' ' ' ASN . 0.8 OUTLIER -67.75 -44.98 76.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 108.287 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . 0.472 ' HB2' ' CE ' ' A' ' 90' ' ' MET . 2.6 ttt180 -53.84 -60.41 3.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.293 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -61.25 -39.34 89.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 109.349 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.469 ' CB ' ' O ' ' A' ' 66' ' ' ALA . . . -66.94 -86.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 0.0 109.32 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . 0.424 ' N ' ' O ' ' A' ' 67' ' ' CYS . 0.5 OUTLIER -43.09 -69.19 0.14 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 179.976 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 72' ' ' CYS . . . . . 0.452 ' SG ' ' N ' ' A' ' 90' ' ' MET . 39.5 m -79.02 79.48 5.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 108.297 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -95.2 -51.27 4.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.1 m -97.63 33.88 1.96 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 0.0 109.998 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 75' ' ' GLU . . . . . 0.472 ' O ' ' CG2' ' A' ' 85' ' ' THR . 4.2 mm-40 -123.77 -39.8 2.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.137 . . . . 0.0 110.318 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.8 m -98.67 109.28 52.58 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 108.27 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -163.04 0.17 Allowed 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.484 1.781 . . . . 0.0 110.985 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.96 159.83 15.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.321 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 47.53 63.61 1.92 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 109.595 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -153.14 154.44 34.8 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.537 1.148 . . . . 0.0 110.311 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 16.8 m-70 -100.43 78.51 2.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.597 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 3.2 mtmp? 44.69 88.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.292 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 88.3 p -64.18 164.45 10.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 109.997 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 1.8 p-10 -64.33 -48.9 73.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 109.259 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 85' ' ' THR . . . . . 0.472 ' CG2' ' O ' ' A' ' 75' ' ' GLU . 1.1 t -53.47 -39.83 64.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.358 -179.931 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . 0.412 ' N ' HG21 ' A' ' 85' ' ' THR . 52.1 t -65.92 -65.76 0.64 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 108.316 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 31.6 mtp180 -51.76 -27.8 13.29 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.488 1.117 . . . . 0.0 110.325 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 88' ' ' ALA . . . . . 0.434 ' O ' ' CB ' ' A' ' 91' ' ' LYS . . . -77.59 -43.76 30.62 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -59.24 -60.58 3.63 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.55 1.156 . . . . 0.0 108.277 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 90' ' ' MET . . . . . 0.472 ' CE ' ' HB2' ' A' ' 68' ' ' ARG . 73.4 mtp -46.7 -25.89 0.82 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.537 1.148 . . . . 0.0 110.97 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . 0.434 ' CB ' ' O ' ' A' ' 88' ' ' ALA . 5.8 tttt -48.68 -61.28 2.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 26.0 m -97.99 -15.62 20.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 110.361 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 66.4 m-80 -102.1 31.41 3.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.307 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER 176.65 95.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.143 . . . . 0.0 108.31 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . 0.438 ' CD1' ' N ' ' A' ' 2' ' ' SER . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' SER . . . . . 0.438 ' N ' ' CD1' ' A' ' 1' ' ' ILE . 0.1 OUTLIER -133.33 107.2 7.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 110.035 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 32.8 mt-10 -71.43 170.92 12.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 110.244 -179.937 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.513 ' O ' ' CG ' ' A' ' 4' ' ' PHE . 18.1 p90 -172.42 106.54 0.18 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 111.051 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -177.83 151.67 0.85 Allowed Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.553 1.158 . . . . 0.0 109.276 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 167.76 26.33 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.551 1.816 . . . . 0.0 110.981 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 36.9 t -104.39 159.82 5.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.258 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 18.4 t0 -159.87 36.28 0.18 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.501 1.126 . . . . 0.0 109.257 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . 0.881 ' SG ' ' SG ' ' A' ' 59' ' ' CYS . 0.5 OUTLIER 45.95 41.15 7.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 108.279 179.97 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.468 ' CG ' ' N ' ' A' ' 11' ' ' GLY . 4.5 pttp -82.02 -50.26 9.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.348 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . 0.468 ' N ' ' CG ' ' A' ' 10' ' ' LYS . . . -93.86 0.62 67.36 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.464 1.103 . . . . 0.0 110.998 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -108.34 1.41 21.82 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.43 0.723 . . . . 0.0 110.286 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 0.663 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 56.3 m -116.02 65.38 0.7 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 108.293 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.7 m -115.92 -47.27 2.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 110.438 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.579 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -75.3 -46.82 4.49 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 110.377 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' PRO . . . . . 0.579 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -74.97 -8.28 19.96 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.486 1.782 . . . . 0.0 111.001 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 87.9 m -127.76 14.46 6.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 108.262 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.455 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.0 OUTLIER -66.51 -54.47 23.7 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 110.268 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' PRO . . . . . 0.455 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -74.98 -32.1 5.68 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.466 1.772 . . . . 0.0 111.036 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.464 ' C ' ' CD2' ' A' ' 20' ' ' LEU . 0.0 OUTLIER -63.92 -59.55 4.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 12.4 m -50.99 -51.25 54.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 110.355 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.85 -38.07 33.59 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 109.312 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -66.53 -52.5 45.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 108.311 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -57.57 -46.38 84.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 109.317 179.946 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -56.11 -66.98 0.34 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.457 1.098 . . . . 0.0 110.282 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 8.6 tmtt? -39.51 -38.74 0.62 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.277 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 71.1 m -68.72 -59.92 2.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 0.0 108.29 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -42.01 -47.83 4.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 44.3 mm-40 -56.75 -54.08 50.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 110.338 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -64.87 -19.21 65.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.994 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . 0.491 ' O ' ' CD ' ' A' ' 37' ' ' LYS . 98.0 m -118.53 59.4 0.81 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 108.284 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -95.88 -59.83 1.77 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 110.293 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 10.6 t -77.71 -7.41 56.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.397 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.13 115.02 4.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.967 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.75 -67.92 0.22 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 109.268 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -81.52 83.42 7.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.491 ' CD ' ' O ' ' A' ' 31' ' ' CYS . 14.9 mtmm -68.48 -52.39 32.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -44.94 -51.63 9.56 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 99.3 m -68.21 -58.15 4.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.582 1.176 . . . . 0.0 110.386 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 16.8 t -41.7 -55.15 3.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.466 1.104 . . . . 0.0 108.299 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' ARG . . . . . 0.434 ' O ' ' N ' ' A' ' 44' ' ' CYS . 60.6 mtm180 -59.19 -54.28 48.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.095 . . . . 0.0 110.305 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . 0.409 ' O ' ' N ' ' A' ' 45' ' ' LYS . 0.0 OUTLIER -43.07 -58.87 2.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.097 . . . . 0.0 110.303 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 3.4 t-20 -52.81 -32.67 45.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.317 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' CYS . . . . . 0.434 ' N ' ' O ' ' A' ' 41' ' ' ARG . 10.9 t -76.21 -29.0 57.44 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.488 1.118 . . . . 0.0 108.333 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . 0.409 ' N ' ' O ' ' A' ' 42' ' ' ARG . 0.0 OUTLIER -66.93 -29.73 69.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.321 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . 0.463 ' HD2' ' CG ' ' A' ' 50' ' ' GLU . 2.7 mmmm -90.95 -14.02 32.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -58.07 -60.59 3.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 5.8 t70 -159.1 51.35 0.37 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.274 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -150.67 31.51 0.64 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 108.331 179.932 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.549 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.1 OUTLIER -78.29 -48.97 1.9 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.303 -179.979 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.549 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.5 Cg_endo -74.94 -24.38 13.01 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.512 1.796 . . . . 0.0 111.014 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 34.6 mt-30 -76.53 -55.79 5.21 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 110.292 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.5 t70 -53.07 -29.95 33.27 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 57' ' ' ASP . 2.1 mttm -71.63 -64.37 0.94 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.155 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 76.4 t -40.9 -33.73 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 109.304 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' CYS . . . . . 0.432 ' SG ' ' CD1' ' A' ' 20' ' ' LEU . 1.2 t -59.85 -54.92 40.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 108.322 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' ASP . . . . . 0.445 ' N ' ' O ' ' A' ' 54' ' ' LYS . 5.3 t0 -50.78 -42.93 58.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.443 1.09 . . . . 0.0 109.339 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -51.29 -47.71 62.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.288 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.881 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 16.2 t -54.08 -56.75 15.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.133 . . . . 0.0 108.325 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 97.0 mtt180 -59.34 -34.7 72.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 110.342 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 2.3 ttp -64.37 -49.51 71.34 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 0.0 111.017 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.77 -41.97 95.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 63' ' ' CYS . . . . . 0.504 ' O ' ' CB ' ' A' ' 67' ' ' CYS . 1.1 m -60.22 -27.14 66.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 108.3 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -63.05 -44.07 96.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.655 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.55 -34.4 21.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.082 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -70.02 -27.84 65.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 67' ' ' CYS . . . . . 0.504 ' CB ' ' O ' ' A' ' 63' ' ' CYS . 52.6 t -85.03 -16.45 40.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 108.331 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.48 -34.13 54.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 110.289 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -88.8 -23.01 22.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.359 179.937 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -76.08 -87.86 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.297 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -53.54 -71.35 0.07 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 86.5 m -72.07 157.69 37.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 108.273 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -172.51 -51.01 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.31 -37.68 60.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.115 . . . . 0.0 109.977 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 3.1 mp0 -65.97 -33.79 76.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.335 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -111.14 102.75 53.7 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.487 1.117 . . . . 0.0 108.294 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 -172.99 1.4 Allowed 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.476 1.777 . . . . 0.0 111.013 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -97.18 60.57 1.68 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 109.267 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 178.52 50.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.6 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -173.06 151.93 2.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.329 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 12.8 p80 -104.88 -56.62 2.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.45 1.094 . . . . 0.0 109.591 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -129.41 67.62 1.43 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.123 . . . . 0.0 109.341 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 17.1 t -65.23 151.48 46.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.984 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -57.38 -63.89 1.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 11.1 t -52.23 -39.72 60.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.153 . . . . 0.0 110.442 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 51.7 t -58.62 -62.3 1.96 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 108.281 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 39.8 mtp180 -45.67 -42.29 11.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 110.28 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -60.94 -43.78 98.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.303 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 89' ' ' CYS . . . . . 0.434 ' O ' ' N ' ' A' ' 93' ' ' ASN . 15.0 t -67.1 -58.84 4.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 108.307 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 8.5 mtp -57.97 -18.76 25.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 111.022 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.62 -37.36 70.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.544 1.152 . . . . 0.0 109.303 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.4 m -103.28 -59.16 1.76 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.417 1.073 . . . . 0.0 110.418 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 93' ' ' ASN . . . . . 0.434 ' N ' ' O ' ' A' ' 89' ' ' CYS . 1.9 m-80 -48.36 -39.89 23.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 109.273 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 2.0 t -131.59 -141.51 0.22 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 108.318 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.151 . . . . 0.0 109.269 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 90.2 t . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 67.6 m-20 -108.37 -175.12 2.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.252 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 26.5 m -147.06 -50.68 0.2 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.555 1.16 . . . . 0.0 108.303 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.71 -57.4 4.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.105 . . . . 0.0 109.315 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -63.8 -37.38 94.59 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.551 1.157 . . . . 0.0 110.991 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 8.8 mm-40 -82.02 59.11 4.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 0.756 . . . . 0.0 110.335 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 33.4 m -160.41 50.43 0.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 108.365 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.406 ' O ' ' N ' ' A' ' 18' ' ' GLU . 3.6 m -97.56 -38.67 9.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 110.381 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.549 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -65.7 -48.04 64.92 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 110.389 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 16' ' ' PRO . . . . . 0.549 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.04 -16.77 19.93 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.445 1.761 . . . . 0.0 110.992 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 17' ' ' CYS . . . . . 0.515 ' HB3' HD23 ' A' ' 20' ' ' LEU . 8.0 m -119.0 27.72 8.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 108.291 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.504 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.2 OUTLIER -75.7 -51.02 3.19 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 110.272 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 19' ' ' PRO . . . . . 0.504 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -75.01 -30.9 6.66 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.547 1.814 . . . . 0.0 111.007 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.634 HD22 ' HB2' ' A' ' 56' ' ' CYS . 2.5 tp -64.46 -63.05 1.23 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.4 m -47.01 -48.35 21.88 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.464 1.102 . . . . 0.0 110.391 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.71 -33.4 66.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.321 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.7 t -67.63 -53.03 31.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.437 1.086 . . . . 0.0 108.291 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.1 mtpm? -57.29 -47.68 80.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.288 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -56.51 -68.77 0.19 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -39.9 -42.6 1.36 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 27' ' ' CYS . . . . . 0.429 ' O ' ' N ' ' A' ' 31' ' ' CYS . 73.6 m -67.22 -54.32 22.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 108.324 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.407 ' C ' ' O ' ' A' ' 27' ' ' CYS . . . -40.14 -44.0 1.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.32 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 37.9 mm-40 -64.23 -55.08 24.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 110.283 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.51 -24.12 65.08 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 110.005 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 27' ' ' CYS . 91.3 m -108.15 50.85 0.76 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 108.333 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -81.39 124.28 29.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 110.325 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 45.3 p 45.46 30.41 0.73 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 110.432 -179.943 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -79.95 152.12 29.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.092 . . . . 0.0 109.976 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -54.95 111.64 0.88 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.293 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 6.9 m-20 65.13 66.14 0.56 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -41.16 -57.57 2.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 2.4 mptp? -41.45 -68.88 0.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.295 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 37.7 m -43.26 -56.66 3.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 110.375 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 16.9 t -46.18 -65.03 0.61 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 108.306 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 6.2 mtm180 -50.05 -49.94 49.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 110.287 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.74 -49.69 19.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 110.326 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 2.1 m-20 -64.74 -38.86 92.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.248 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 4.5 t -66.53 -22.69 66.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 108.271 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.84 -18.25 60.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.3 tppp? -95.18 -24.6 16.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.325 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -46.76 -60.86 2.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 109.268 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -161.3 41.9 0.15 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.302 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.8 m -128.94 24.74 5.64 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 0.0 108.286 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.534 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.9 OUTLIER -78.96 -49.67 1.5 Allowed Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.263 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.534 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -74.97 -38.48 1.59 Allowed 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.542 1.811 . . . . 0.0 110.988 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 83.7 mt-30 -60.18 -46.59 89.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.327 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 53' ' ' ASP . . . . . 0.432 ' HA ' HD13 ' A' ' 20' ' ' LEU . 39.1 t0 -61.51 -41.63 97.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.25 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 63.9 mttt -56.25 -54.16 48.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.335 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.471 HG12 ' O ' ' A' ' 16' ' ' PRO . 44.6 t -46.73 -34.85 2.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.578 1.174 . . . . 0.0 109.302 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 56' ' ' CYS . . . . . 0.634 ' HB2' HD22 ' A' ' 20' ' ' LEU . 4.0 t -62.26 -64.16 1.01 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 108.3 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.439 ' O ' ' N ' ' A' ' 61' ' ' MET . 28.2 t0 -42.28 -53.89 3.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.111 . . . . 0.0 109.334 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -41.66 -52.43 3.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.341 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.472 ' HB2' ' CG ' ' A' ' 16' ' ' PRO . 40.2 t -53.44 -56.6 15.51 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 108.297 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 9.6 mtt180 -57.04 -29.55 63.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 110.319 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.439 ' N ' ' O ' ' A' ' 57' ' ' ASP . 0.1 OUTLIER -76.48 -46.87 24.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 110.99 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.24 -56.82 8.27 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.263 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 11.4 t -43.19 -48.81 6.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 108.297 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -45.39 -50.33 12.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.591 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 1.2 ttmm -74.05 -52.95 11.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -44.44 -45.45 9.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.273 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 19.8 t -59.04 -60.71 3.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 108.256 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 9.2 ttm180 -43.27 -59.62 2.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.115 . . . . 0.0 110.275 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -58.99 -32.03 69.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 109.298 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 71' ' ' ASN . . . -75.46 -94.58 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 71' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 70' ' ' ALA . 2.5 m120 -40.21 -72.8 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 84.2 m -71.09 172.41 9.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.115 . . . . 0.0 108.284 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -177.93 -46.98 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.115 . . . . 0.0 109.269 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -87.69 -32.69 19.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.992 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.9 mm-40 -73.18 -14.43 61.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 110.279 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.9 m -140.71 107.66 6.47 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 108.271 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -171.63 1.04 Allowed 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.497 1.788 . . . . 0.0 111.019 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 1.4 mtpt -57.32 -66.12 0.51 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 13.0 m170 -108.86 122.05 46.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.588 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -132.39 -165.49 1.6 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 110.301 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -159.24 70.8 0.49 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.56 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 18.6 mtmt 56.95 59.28 3.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.3 t -68.7 140.12 55.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 109.974 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 26.6 m-20 -66.72 -54.31 24.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.261 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -55.24 -20.68 11.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.125 . . . . 0.0 110.381 -179.939 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 35.1 t -80.67 -62.39 1.69 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 108.286 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 87' ' ' ARG . . . . . 0.409 ' O ' ' CB ' ' A' ' 91' ' ' LYS . 65.3 mtp180 -51.55 -26.83 9.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 0.0 110.292 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -79.59 -36.57 37.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.257 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 19.0 t -70.55 -55.13 9.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 108.249 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 6.5 mmm -60.94 -29.96 69.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 111.015 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 91' ' ' LYS . . . . . 0.409 ' CB ' ' O ' ' A' ' 87' ' ' ARG . 40.9 tttt -62.23 -46.38 89.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.442 1.089 . . . . 0.0 109.302 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.9 m -82.44 -57.85 3.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 110.414 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -57.84 -66.6 0.45 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 1.16 . . . . 0.0 109.305 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -72.19 71.78 0.88 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.538 1.149 . . . . 0.0 108.332 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.449 1.093 . . . . 0.0 109.289 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.761 HG11 ' HB2' ' A' ' 67' ' ' CYS . 11.8 p . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.247 -0.649 . . . . 0.0 109.247 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 7' ' ' VAL . 0.4 OUTLIER 40.02 85.59 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.408 ' O ' ' C ' ' A' ' 10' ' ' LYS . 12.5 m -42.36 -73.63 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 108.268 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 9' ' ' CYS . 0.7 OUTLIER 39.08 -106.57 0.05 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 109.318 -179.943 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 11' ' ' GLY . . . . . 0.406 ' C ' ' N ' ' A' ' 13' ' ' CYS . . . -44.31 -55.11 6.02 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.491 1.12 . . . . 0.0 110.973 -179.923 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.4 mp0 -43.22 -26.67 0.18 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 0.796 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 0.406 ' N ' ' C ' ' A' ' 11' ' ' GLY . 56.6 m -104.71 56.58 0.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 108.325 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.434 ' O ' ' N ' ' A' ' 18' ' ' GLU . 1.1 m -111.66 -44.04 3.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.133 . . . . 0.0 110.411 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.57 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -67.9 -47.42 42.52 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 110.392 179.967 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 16' ' ' PRO . . . . . 0.57 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.03 -10.58 21.22 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.538 1.81 . . . . 0.0 110.989 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 21.2 m -122.88 17.6 10.17 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.52 1.137 . . . . 0.0 108.271 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.495 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 1.1 tt0 -72.5 -51.91 6.98 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.448 1.092 . . . . 0.0 110.285 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' PRO . . . . . 0.495 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.1 Cg_endo -75.03 -38.05 1.74 Allowed 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.497 1.788 . . . . 0.0 110.978 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.551 HD22 ' CB ' ' A' ' 56' ' ' CYS . 2.2 tp -56.8 -58.96 5.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.435 1.085 . . . . 0.0 109.291 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 2.0 m -50.72 -51.58 48.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 110.397 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -53.18 -33.01 50.78 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.345 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -64.45 -60.22 3.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 108.29 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -50.73 -47.81 59.13 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 109.328 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.448 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.3 OUTLIER -56.81 -68.67 0.2 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.092 . . . . 0.0 110.3 179.974 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -39.95 -44.93 1.78 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 27' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 31' ' ' CYS . 70.7 m -64.46 -50.0 69.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 108.303 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 25' ' ' GLU . . . -45.01 -56.65 4.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 109.295 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -54.07 -60.27 3.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 110.288 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -56.3 -18.69 11.44 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.515 1.134 . . . . 0.0 110.001 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 27' ' ' CYS . 81.1 m -113.68 55.5 0.72 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 108.309 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -88.38 123.85 33.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 110.319 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 72.2 p 47.08 31.41 1.59 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 110.432 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 34' ' ' SER . . . . . 0.437 ' O ' ' N ' ' A' ' 36' ' ' ASP . 0.2 OUTLIER -79.24 54.15 1.61 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.975 -179.986 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . 64.95 -78.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.326 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 36' ' ' ASP . . . . . 0.437 ' N ' ' O ' ' A' ' 34' ' ' SER . 2.7 m-20 -116.19 73.92 0.87 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.269 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 37' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 36' ' ' ASP . 5.8 mtpt -40.42 -56.24 2.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -41.54 -68.42 0.19 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 10.3 m -46.51 -49.59 18.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.431 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 7.2 t -50.5 -57.33 8.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 108.304 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 41' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 44' ' ' CYS . 67.6 mtp180 -58.91 -53.18 61.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.13 . . . . 0.0 110.276 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 5.0 mtm180 -44.98 -45.5 10.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -69.85 -32.24 70.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 44' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 41' ' ' ARG . 4.7 t -70.28 -23.86 62.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 108.326 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -62.81 -38.73 91.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 46' ' ' LYS . . . . . 0.441 ' HD3' ' CG ' ' A' ' 50' ' ' GLU . 12.5 mmtt -92.18 -7.67 47.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.421 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -68.69 -56.65 7.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 109.329 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.7 t70 -156.79 47.19 0.43 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.156 . . . . 0.0 109.296 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.8 m -146.5 28.71 1.06 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.093 . . . . 0.0 108.297 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.513 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.1 OUTLIER -78.2 -50.26 1.78 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 110.282 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.513 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -75.04 -40.95 0.73 Allowed 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.528 1.804 . . . . 0.0 111.025 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 81.2 mt-30 -57.25 -42.99 82.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 110.366 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 53' ' ' ASP . . . . . 0.497 ' HA ' HD13 ' A' ' 20' ' ' LEU . 38.8 t0 -64.33 -37.28 86.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.302 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 14.7 mtpt -61.75 -56.78 15.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.293 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.422 HG12 ' HA ' ' A' ' 16' ' ' PRO . 73.6 t -46.96 -31.59 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.449 1.093 . . . . 0.0 109.27 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 56' ' ' CYS . . . . . 0.551 ' CB ' HD22 ' A' ' 20' ' ' LEU . 47.9 t -73.16 -61.6 1.76 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.123 . . . . 0.0 108.324 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 37.3 t0 -42.4 -48.62 5.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.403 ' O ' ' N ' ' A' ' 62' ' ' LYS . . . -42.82 -50.5 5.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.45 ' HB2' ' CG ' ' A' ' 16' ' ' PRO . 20.1 t -54.64 -68.26 0.2 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 108.296 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 54.8 mtp180 -46.21 -29.87 1.76 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.266 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -78.39 -34.48 48.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 111.019 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 62' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 59' ' ' CYS . 0.0 OUTLIER -83.63 -55.63 4.17 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.129 . . . . 0.0 109.266 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 63' ' ' CYS . . . . . 0.408 ' N ' ' O ' ' A' ' 59' ' ' CYS . 1.5 t -41.77 -43.77 3.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 108.275 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 3.8 t-160 -52.37 -65.09 0.62 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 109.58 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.9 -54.44 46.14 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.488 1.118 . . . . 0.0 109.302 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -46.44 -33.29 3.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 109.29 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 67' ' ' CYS . . . . . 0.761 ' HB2' HG11 ' A' ' 7' ' ' VAL . 0.7 OUTLIER -75.07 -47.17 30.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 108.273 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 2.9 ttt-85 -48.43 -59.94 3.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 110.314 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -61.33 -41.41 96.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.253 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -65.55 -88.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.311 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 71' ' ' ASN . . . . . 0.425 ' N ' ' O ' ' A' ' 67' ' ' CYS . 1.2 m-80 -40.44 -67.71 0.22 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 109.3 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 72' ' ' CYS . . . . . 0.419 ' CB ' ' SG ' ' A' ' 76' ' ' CYS . 4.2 m -81.29 77.16 8.2 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.5 1.125 . . . . 0.0 108.288 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -87.31 -24.36 24.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -109.51 -44.58 3.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.007 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.0 mp0 -61.06 -18.43 57.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.287 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 76' ' ' CYS . . . . . 0.419 ' SG ' ' CB ' ' A' ' 72' ' ' CYS . 8.5 m -137.21 99.67 9.78 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 108.327 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.98 179.33 6.19 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.484 1.781 . . . . 0.0 110.979 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -90.42 52.86 2.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 109.319 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 11.7 t-160 -166.53 -63.16 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.567 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -76.37 129.91 37.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.328 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 8.5 p-80 -134.05 32.59 3.46 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 109.611 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.438 ' CG ' ' O ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -155.25 48.54 0.54 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.351 179.956 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 5.5 p -109.25 136.33 48.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 110.008 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 21.8 m-20 -53.51 -45.73 69.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 1.145 . . . . 0.0 109.33 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -58.61 -20.62 49.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 110.351 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 48.4 t -88.45 -64.97 1.07 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 108.303 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 35.0 mtp85 -47.48 -25.99 1.25 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 0.0 110.348 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 88' ' ' ALA . . . . . 0.489 ' O ' ' CB ' ' A' ' 91' ' ' LYS . . . -78.91 -56.02 4.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 2.5 t -48.56 -60.43 2.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 108.279 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 32.8 mtp -47.59 -34.43 7.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 110.969 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 91' ' ' LYS . . . . . 0.489 ' CB ' ' O ' ' A' ' 88' ' ' ALA . 2.6 ttpp -44.3 -56.22 4.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 3.1 m -95.17 -57.96 2.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.37 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 4.3 m-80 -41.83 -59.21 1.76 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.345 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 88.0 m -95.2 72.19 3.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 108.336 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.437 1.085 . . . . 0.0 109.303 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 6.5 p . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 9.0 t70 46.52 70.45 0.39 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 109.28 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 22.5 m -54.98 -42.83 72.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 108.302 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.8 -61.33 2.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -62.6 -48.57 80.66 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.549 1.155 . . . . 0.0 111.02 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -51.82 -33.83 37.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.427 0.722 . . . . 0.0 110.299 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 0.405 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 98.4 m -90.57 67.58 6.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 0.0 108.285 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.452 ' O ' ' N ' ' A' ' 18' ' ' GLU . 1.6 m -97.83 -40.3 8.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 110.376 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.594 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -68.43 -45.74 36.96 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.416 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 16' ' ' PRO . . . . . 0.594 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.02 -11.79 21.44 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.495 1.787 . . . . 0.0 111.006 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' CYS . . . . . 0.478 ' HB3' HD23 ' A' ' 20' ' ' LEU . 8.0 m -124.29 19.91 8.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 108.328 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.515 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 2.2 tt0 -67.08 -51.0 38.68 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.494 1.121 . . . . 0.0 110.331 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' PRO . . . . . 0.515 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -75.02 -42.43 0.51 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.504 1.792 . . . . 0.0 110.975 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.668 HD13 ' HA ' ' A' ' 53' ' ' ASP . 1.9 tp -53.64 -58.45 7.14 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.277 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 17.1 m -51.0 -51.86 48.69 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 110.413 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.0 -27.63 8.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -69.71 -65.37 0.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 108.289 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 5.9 mtpt -51.16 -48.52 61.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 109.343 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.434 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.2 OUTLIER -50.99 -65.98 0.46 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.31 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 10.8 tttt -39.52 -44.81 1.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.15 . . . . 0.0 109.291 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 21.9 m -67.69 -50.24 58.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 108.338 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.434 ' N ' ' O ' ' A' ' 25' ' ' GLU . . . -47.09 -41.93 18.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.117 . . . . 0.0 109.284 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 24.5 mm-40 -63.37 -51.43 65.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 110.309 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.2 -30.36 70.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 110.012 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.433 ' O ' ' CG ' ' A' ' 37' ' ' LYS . 1.8 m -98.9 48.54 0.96 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.498 1.124 . . . . 0.0 108.28 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -42.62 -35.94 1.25 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' THR . . . . . 0.416 ' OG1' ' N ' ' A' ' 34' ' ' SER . 19.7 p -144.42 -58.62 0.37 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.395 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 34' ' ' SER . . . . . 0.416 ' N ' ' OG1' ' A' ' 33' ' ' THR . 5.0 t 50.86 -179.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.526 1.142 . . . . 0.0 109.976 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -82.62 -43.36 17.07 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -131.75 69.31 1.48 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 109.284 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 37' ' ' LYS . . . . . 0.433 ' CG ' ' O ' ' A' ' 31' ' ' CYS . 0.0 OUTLIER -44.14 -53.52 6.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.48 -69.88 0.12 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 0.0 109.286 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 33.0 m -47.18 -47.14 24.08 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 110.423 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -52.27 -63.47 1.13 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.12 . . . . 0.0 108.32 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 28.0 mtp180 -44.34 -41.72 6.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.268 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.72 -55.71 13.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.296 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 43' ' ' ASN . . . . . 0.415 ' O ' ' N ' ' A' ' 46' ' ' LYS . 2.9 m-80 -47.35 -42.28 21.17 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.449 1.093 . . . . 0.0 109.333 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 44' ' ' CYS . . . . . 0.468 ' HA ' ' CB ' ' A' ' 47' ' ' ALA . 49.3 t -47.5 -35.05 8.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 108.29 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -56.12 -41.92 76.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.282 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 46' ' ' LYS . . . . . 0.415 ' N ' ' O ' ' A' ' 43' ' ' ASN . 5.4 mmtt -88.22 -25.45 22.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 109.284 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.468 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -47.02 -61.3 1.94 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 109.294 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 9.2 m-20 -168.87 46.22 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 109.252 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 44' ' ' CYS . 1.7 m -141.52 39.47 1.71 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 108.323 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.552 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.5 OUTLIER -78.81 -48.34 1.69 Allowed Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.329 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.552 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.6 Cg_endo -74.93 -52.01 0.11 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.505 1.792 . . . . 0.0 111.032 179.934 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 78.0 mt-30 -47.02 -43.05 19.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 110.322 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 53' ' ' ASP . . . . . 0.668 ' HA ' HD13 ' A' ' 20' ' ' LEU . 9.6 t70 -64.47 -39.87 94.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 54' ' ' LYS . . . . . 0.403 ' C ' ' N ' ' A' ' 56' ' ' CYS . 18.9 mttt -61.71 -58.66 7.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.264 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 69.2 t -44.9 -28.1 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 56' ' ' CYS . . . . . 0.518 ' HB3' HD22 ' A' ' 20' ' ' LEU . 4.5 t -83.36 -59.6 2.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 108.276 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -40.49 -29.83 0.1 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.317 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.442 ' N ' ' C ' ' A' ' 56' ' ' CYS . . . -59.26 -55.61 32.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.444 ' HB2' ' CG ' ' A' ' 16' ' ' PRO . 14.7 t -52.67 -61.84 2.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 108.28 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 17.4 mtp180 -47.6 -48.57 28.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.107 . . . . 0.0 110.315 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -51.64 -36.65 46.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 111.006 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.48 -53.95 4.87 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.099 . . . . 0.0 109.321 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 46.8 t -44.13 -51.32 8.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 108.292 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 2.3 t-80 -45.09 -68.53 0.19 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.099 . . . . 0.0 109.571 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 9.4 mtpt -54.24 -47.82 71.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -44.4 -59.02 2.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.12 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 67' ' ' CYS . . . . . 0.783 ' HA ' ' HB3' ' A' ' 70' ' ' ALA . 29.5 t -55.55 -44.73 77.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.1 . . . . 0.0 108.323 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 8.4 ttm180 -44.87 -32.73 1.69 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.49 1.119 . . . . 0.0 110.347 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -101.22 -31.99 10.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.783 ' HB3' ' HA ' ' A' ' 67' ' ' CYS . . . -61.71 -74.42 0.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.288 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 3.9 m-80 -75.07 -64.81 0.97 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 109.332 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 64.1 m -76.78 164.74 25.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 108.29 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -167.8 -63.95 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.68 -38.64 77.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.125 . . . . 0.0 110.004 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -60.63 -25.06 66.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 110.234 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -137.26 82.33 29.5 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.136 . . . . 0.0 108.302 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -167.05 0.38 Allowed 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.519 1.799 . . . . 0.0 110.987 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 78' ' ' LYS . . . . . 0.485 ' O ' ' CB ' ' A' ' 79' ' ' HIS . 0.0 OUTLIER -50.94 116.03 1.79 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 79' ' ' HIS . . . . . 0.485 ' CB ' ' O ' ' A' ' 78' ' ' LYS . 1.3 t-160 85.79 179.33 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.524 1.14 . . . . 0.0 109.604 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 3.6 mp0 65.63 131.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.319 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 5.2 p80 -128.46 -51.11 1.28 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.409 1.068 . . . . 0.0 109.615 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -95.16 64.52 2.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.292 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.2 t -94.98 143.28 26.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.958 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -45.41 -63.71 0.89 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.456 1.098 . . . . 0.0 109.262 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 85' ' ' THR . . . . . 0.466 ' CG2' ' N ' ' A' ' 86' ' ' CYS . 14.1 t -59.17 -52.06 67.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 110.415 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.466 ' N ' ' CG2' ' A' ' 85' ' ' THR . 30.4 t -46.66 -64.26 0.81 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 108.297 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 36.8 mtp180 -38.63 -44.88 1.02 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 110.257 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -65.88 -56.74 10.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 39.1 t -46.07 -41.76 12.62 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 108.329 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 34.7 mtp -66.94 -61.93 1.69 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 110.966 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 40.0 tttt -47.66 -29.47 3.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.35 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 32.3 m -66.43 -55.48 15.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.15 . . . . 0.0 110.353 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 5.4 m-80 -116.83 -65.8 1.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.151 . . . . 0.0 109.327 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 3.9 m -70.58 69.28 0.41 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.512 1.132 . . . . 0.0 108.303 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 3.3 mttp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 179.989 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 74.3 t . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 9.7 t0 -141.73 121.53 13.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.407 ' O ' ' C ' ' A' ' 10' ' ' LYS . 7.9 m -47.04 -73.71 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.09 . . . . 0.0 108.3 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 0.416 ' HG3' ' N ' ' A' ' 11' ' ' GLY . 0.8 OUTLIER 38.36 -106.45 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.283 -179.946 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 11' ' ' GLY . . . . . 0.416 ' N ' ' HG3' ' A' ' 10' ' ' LYS . . . -45.68 -54.82 7.5 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.531 1.144 . . . . 0.0 110.973 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.3 mt-30 -43.13 -26.81 0.18 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 0.76 . . . . 0.0 110.327 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 0.412 ' N ' ' C ' ' A' ' 11' ' ' GLY . 47.3 m -104.55 52.35 0.75 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 0.0 108.31 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.429 ' O ' ' N ' ' A' ' 18' ' ' GLU . 1.6 m -110.38 -36.91 5.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 110.425 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.563 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -72.54 -47.54 9.62 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.154 . . . . 0.0 110.412 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 16' ' ' PRO . . . . . 0.563 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.03 -15.62 20.57 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.522 1.801 . . . . 0.0 111.005 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 12.5 m -116.85 11.95 14.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 108.322 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.491 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.2 OUTLIER -64.88 -51.95 53.39 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.279 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 19' ' ' PRO . . . . . 0.491 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -74.93 -40.95 0.76 Allowed 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.496 1.787 . . . . 0.0 111.022 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.443 HD22 ' CB ' ' A' ' 56' ' ' CYS . 2.9 tp -53.01 -54.97 27.29 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.351 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.7 m -53.7 -60.99 2.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.425 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.93 -29.79 9.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.9 t -65.33 -62.21 1.67 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 108.312 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.94 -47.22 74.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.409 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -53.24 -65.77 0.5 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 110.271 -179.966 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.409 ' C ' ' O ' ' A' ' 25' ' ' GLU . 3.9 tttt -39.35 -43.65 1.21 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.1 . . . . 0.0 109.314 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 2.3 m -69.44 -54.23 15.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 108.287 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -43.55 -42.99 5.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 109.322 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 38.2 mm-40 -62.61 -50.9 69.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 110.307 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.89 -22.73 65.81 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.019 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.8 m -123.07 67.59 0.98 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.572 1.17 . . . . 0.0 108.314 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.2 pt-20 -93.95 -25.82 17.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.578 1.174 . . . . 0.0 110.299 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 7.1 p -139.49 36.74 2.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.429 1.08 . . . . 0.0 110.394 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -85.72 153.01 22.62 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.553 1.158 . . . . 0.0 109.995 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -55.18 -67.89 0.24 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.095 . . . . 0.0 109.302 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -94.64 79.91 3.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.135 . . . . 0.0 109.333 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 15.7 ttmt -65.64 -58.59 5.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.346 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.2 tttt -46.09 -55.34 7.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 34.9 m -58.01 -56.48 21.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 110.388 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 29.4 t -43.16 -55.75 3.77 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.522 1.139 . . . . 0.0 108.261 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 74.8 mtm180 -59.8 -54.61 44.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 110.298 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.9 -40.78 22.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.305 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -66.07 -36.05 82.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.098 . . . . 0.0 109.328 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 44' ' ' CYS . . . . . 0.454 ' HA ' ' CB ' ' A' ' 47' ' ' ALA . 20.9 t -52.46 -29.77 26.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 108.34 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -60.48 -35.66 76.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.286 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -95.3 -18.21 21.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.12 . . . . 0.0 109.335 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.454 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -52.46 -61.1 2.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.284 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 -171.72 34.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.308 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 3.7 m -121.89 7.42 9.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 108.324 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.529 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.4 OUTLIER -55.66 -50.11 88.88 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.27 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.529 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.98 -40.3 0.95 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.516 1.798 . . . . 0.0 111.038 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 74.9 mt-30 -58.71 -44.12 90.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 110.281 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 37.6 t0 -63.97 -36.1 82.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.342 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 10.0 mttt -62.94 -56.58 15.89 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.141 . . . . 0.0 109.286 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 74.5 t -46.46 -29.97 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 109.287 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 56' ' ' CYS . . . . . 0.443 ' CB ' HD22 ' A' ' 20' ' ' LEU . 36.9 t -73.61 -61.0 1.99 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 108.264 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -41.18 -50.69 3.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 -179.93 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -41.84 -48.64 4.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.461 ' HB2' ' CG ' ' A' ' 16' ' ' PRO . 41.7 t -57.22 -65.03 0.69 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 108.246 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 7.8 mtt180 -49.83 -27.44 5.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 110.263 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.4 ttp -78.65 -34.65 46.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 111.041 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 2.2 mmtt -82.9 -60.37 2.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 6.3 t -42.95 -34.2 0.93 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 108.295 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 8.4 t-80 -62.01 -65.88 0.62 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.481 1.113 . . . . 0.0 109.604 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.412 ' HG2' ' N ' ' A' ' 66' ' ' ALA . 0.0 OUTLIER -58.21 -34.05 69.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 66' ' ' ALA . . . . . 0.412 ' N ' ' HG2' ' A' ' 65' ' ' LYS . . . -65.61 -54.03 33.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 109.332 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 67' ' ' CYS . . . . . 0.679 ' HA ' ' HB3' ' A' ' 70' ' ' ALA . 8.6 t -61.31 -40.0 92.54 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.536 1.147 . . . . 0.0 108.28 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 68' ' ' ARG . . . . . 0.4 ' NE ' ' HB2' ' A' ' 76' ' ' CYS . 0.1 OUTLIER -54.4 -30.62 52.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 110.291 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -100.68 -17.41 17.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.679 ' HB3' ' HA ' ' A' ' 67' ' ' CYS . . . -79.04 -70.06 0.53 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.431 1.082 . . . . 0.0 109.327 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -78.2 -70.96 0.45 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.289 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 74.4 m -65.31 164.4 13.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 108.307 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -174.58 -41.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 109.366 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 5.0 t -89.19 -31.27 18.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.964 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 75' ' ' GLU . . . . . 0.427 ' CG ' ' HB2' ' A' ' 89' ' ' CYS . 3.4 mm-40 -78.54 -0.57 30.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 110.32 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 76' ' ' CYS . . . . . 0.4 ' HB2' ' NE ' ' A' ' 68' ' ' ARG . 1.7 m -146.61 108.83 4.12 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 108.259 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -164.61 0.24 Allowed 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.427 1.751 . . . . 0.0 111.008 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.57 135.8 33.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 4.2 m80 65.62 83.03 0.17 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.584 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -156.88 -179.5 8.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.44 1.088 . . . . 0.0 110.299 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 11.4 m80 -144.3 95.8 2.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 109.601 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 40.81 78.01 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -69.44 159.75 32.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.435 1.084 . . . . 0.0 109.958 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 65.7 t0 -52.86 -60.1 3.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.299 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -65.28 -18.91 65.69 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.511 1.132 . . . . 0.0 110.358 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.436 ' O ' ' N ' ' A' ' 89' ' ' CYS . 49.8 t -75.35 -61.79 1.78 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.123 . . . . 0.0 108.309 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 87' ' ' ARG . . . . . 0.473 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 16.1 mtp-105 -46.82 -39.15 11.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 110.341 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -66.65 -35.69 80.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 109.259 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 89' ' ' CYS . . . . . 0.436 ' N ' ' O ' ' A' ' 86' ' ' CYS . 14.6 t -71.96 -57.65 4.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.138 . . . . 0.0 108.305 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 30.3 mmm -57.72 -24.69 58.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 111.025 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 59.5 tttt -59.75 -43.45 94.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.291 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.9 m -96.0 -51.44 4.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 110.428 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 2.7 m-80 -49.32 -54.98 14.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -113.98 87.33 2.6 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.547 1.154 . . . . 0.0 108.297 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 6.7 mttp . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.324 179.964 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.422 HG12 ' N ' ' A' ' 8' ' ' ASP . 79.6 t . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' ASP . . . . . 0.445 ' O ' ' N ' ' A' ' 10' ' ' LYS . 1.8 p-10 -126.21 -45.68 1.68 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 59.0 m 70.46 -65.15 0.34 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 108.295 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 8' ' ' ASP . 2.5 tmtt? -41.07 -59.13 1.56 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.558 1.161 . . . . 0.0 109.281 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -67.67 -57.8 8.51 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.523 1.139 . . . . 0.0 110.965 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.7 mm-40 -43.34 -35.4 1.51 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 0.767 . . . . 0.0 110.314 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 0.4 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 87.1 m -79.84 63.61 4.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 108.26 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.439 ' O ' ' N ' ' A' ' 18' ' ' GLU . 4.1 m -97.05 -39.24 9.43 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.578 1.174 . . . . 0.0 110.398 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.586 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -68.07 -46.2 41.19 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 110.377 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 16' ' ' PRO . . . . . 0.586 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -74.99 -15.89 20.53 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.485 1.782 . . . . 0.0 110.999 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' CYS . . . . . 0.4 ' SG ' ' O ' ' A' ' 13' ' ' CYS . 14.1 m -118.89 19.4 13.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 108.29 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.483 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.6 OUTLIER -72.01 -56.54 4.46 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.298 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 19' ' ' PRO . . . . . 0.483 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -75.0 -25.66 11.66 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.512 1.796 . . . . 0.0 111.018 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.708 HD13 ' N ' ' A' ' 21' ' ' THR . 0.1 OUTLIER -71.17 -58.26 3.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.103 . . . . 0.0 109.317 179.968 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.708 ' N ' HD13 ' A' ' 20' ' ' LEU . 18.6 m -53.1 -50.3 64.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 110.433 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.01 -44.72 51.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -56.2 -58.07 9.54 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.506 1.129 . . . . 0.0 108.27 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.42 -49.31 64.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -52.74 -67.84 0.22 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 110.318 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.41 ' C ' ' O ' ' A' ' 25' ' ' GLU . 4.6 tmtt? -39.56 -39.83 0.78 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 0.0 109.277 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 60.1 m -67.67 -65.84 0.64 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 108.278 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.448 ' HB2' ' HD3' ' A' ' 41' ' ' ARG . . . -40.82 -50.25 3.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.327 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 44.5 mm-40 -51.77 -55.99 16.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.562 1.164 . . . . 0.0 110.278 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.45 -27.9 69.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 110.018 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 70.8 m -106.64 53.79 0.69 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 108.307 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -80.27 -52.54 7.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 110.278 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 23.1 p -120.83 58.32 0.95 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.14 . . . . 0.0 110.377 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -102.14 151.72 21.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 109.984 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -44.57 -66.94 0.33 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 109.279 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 80.1 m-20 -111.13 95.31 5.46 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.434 1.084 . . . . 0.0 109.335 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.13 -52.19 66.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.422 1.076 . . . . 0.0 109.341 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.45 -58.18 4.48 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 76.2 m -58.34 -53.84 53.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.118 . . . . 0.0 110.372 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 6.4 t -43.65 -62.75 1.0 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.145 . . . . 0.0 108.323 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 41' ' ' ARG . . . . . 0.448 ' HD3' ' HB2' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -55.05 -48.46 73.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 110.306 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -49.4 -52.5 28.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 110.325 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 2.2 m-20 -59.21 -46.25 88.95 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.426 1.079 . . . . 0.0 109.278 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 7.7 t -62.61 -26.56 68.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 108.288 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 45' ' ' LYS . . . . . 0.428 ' N ' ' O ' ' A' ' 41' ' ' ARG . 0.0 OUTLIER -68.08 -35.5 78.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 109.298 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 6.5 mmtm -92.22 -7.46 48.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -65.17 -59.78 3.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.557 1.161 . . . . 0.0 109.282 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 17.9 t0 -160.87 51.3 0.27 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.7 m -150.82 27.35 0.72 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 108.313 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.532 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.4 OUTLIER -78.02 -49.78 1.92 Allowed Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 110.345 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.75 ' O ' HG23 ' A' ' 55' ' ' VAL . 18.2 Cg_endo -74.99 -27.43 10.04 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.501 1.79 . . . . 0.0 110.972 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 45.3 mt-30 -72.43 -53.25 12.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 110.317 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 10.1 t70 -54.7 -31.51 58.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 54' ' ' LYS . . . . . 0.401 ' O ' ' C ' ' A' ' 55' ' ' VAL . 12.7 mtpt -68.7 -58.7 3.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.75 HG23 ' O ' ' A' ' 51' ' ' PRO . 91.6 t -40.56 -61.93 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 56' ' ' CYS . . . . . 0.4 ' C ' ' O ' ' A' ' 55' ' ' VAL . 9.2 t -41.52 -51.75 3.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 108.266 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.419 ' O ' ' N ' ' A' ' 61' ' ' MET . 1.4 t70 -49.77 -54.74 17.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.555 1.159 . . . . 0.0 109.291 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.424 ' O ' ' N ' ' A' ' 62' ' ' LYS . . . -45.41 -52.67 9.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 13.3 t -53.17 -61.41 2.32 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.574 1.171 . . . . 0.0 108.329 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 14.4 mtt85 -52.66 -28.51 21.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 110.274 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.419 ' N ' ' O ' ' A' ' 57' ' ' ASP . 1.1 ttp -80.04 -34.62 38.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.145 . . . . 0.0 110.993 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 62' ' ' LYS . . . . . 0.424 ' N ' ' O ' ' A' ' 58' ' ' ALA . 0.8 OUTLIER -74.42 -62.85 1.38 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 63' ' ' CYS . . . . . 0.407 ' HA ' ' HB3' ' A' ' 66' ' ' ALA . 38.1 t -44.39 -39.32 4.58 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.5 1.125 . . . . 0.0 108.278 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -53.76 -54.42 38.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.607 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -72.07 -47.15 53.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 66' ' ' ALA . . . . . 0.407 ' HB3' ' HA ' ' A' ' 63' ' ' CYS . . . -50.94 -59.85 3.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.94 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 67' ' ' CYS . . . . . 0.556 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 10.8 t -46.84 -48.39 20.95 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 108.259 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 68' ' ' ARG . . . . . 0.459 ' HD2' ' CB ' ' A' ' 76' ' ' CYS . 26.0 ttp180 -56.61 -47.7 79.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.547 1.154 . . . . 0.0 110.274 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -79.4 4.41 15.48 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.517 1.136 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.556 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -95.66 -46.86 6.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.145 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 71' ' ' ASN . . . . . 0.477 ' O ' ' N ' ' A' ' 73' ' ' ALA . 6.5 m-80 -122.91 -68.41 0.89 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 72' ' ' CYS . . . . . 0.449 ' C ' ' O ' ' A' ' 68' ' ' ARG . 20.7 m -68.2 68.15 0.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.108 . . . . 0.0 108.293 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 73' ' ' ALA . . . . . 0.477 ' N ' ' O ' ' A' ' 71' ' ' ASN . . . -97.49 -14.58 21.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 109.313 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 22.8 t -107.91 -47.68 3.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 0.0 110.02 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 39.6 mm-40 -52.39 -27.97 17.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.125 . . . . 0.0 110.316 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 76' ' ' CYS . . . . . 0.459 ' CB ' ' HD2' ' A' ' 68' ' ' ARG . 5.8 m -113.01 99.34 48.39 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.148 . . . . 0.0 108.27 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -173.79 1.69 Allowed 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.494 1.786 . . . . 0.0 111.058 179.93 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.81 131.7 37.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 1.1 t60 77.3 60.28 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 0.0 109.623 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 2.3 mp0 -149.84 110.25 4.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 110.283 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 81' ' ' HIS . . . . . 0.453 ' O ' ' CB ' ' A' ' 82' ' ' LYS . 4.6 p80 -46.88 -40.03 13.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 109.624 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.453 ' CB ' ' O ' ' A' ' 81' ' ' HIS . 7.7 mttt 166.18 101.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.332 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -77.39 141.43 39.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 110.004 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -44.54 -54.97 5.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -54.17 -42.99 70.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.145 . . . . 0.0 110.385 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 18.9 t -59.86 -68.58 0.27 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 108.334 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 61.8 mtp180 -39.11 -39.02 0.53 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 0.0 110.276 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 88' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 92' ' ' THR . . . -67.47 -54.92 16.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.269 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 48.9 t -47.32 -39.08 14.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 108.325 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 28.3 mtp -69.4 -62.9 1.19 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 111.039 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 35.5 tttt -55.56 -20.12 12.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 0.0 109.253 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 92' ' ' THR . . . . . 0.448 ' N ' ' O ' ' A' ' 88' ' ' ALA . 22.2 m -71.46 -56.85 5.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 110.43 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 1.2 p30 -131.17 -56.13 1.03 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.321 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -70.64 70.16 0.45 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 108.329 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 30.8 tttt . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.439 1.087 . . . . 0.0 109.321 -179.999 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 9.2 t . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 8' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 10' ' ' LYS . 0.7 OUTLIER -105.25 -37.19 6.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.278 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.451 ' O ' ' N ' ' A' ' 13' ' ' CYS . 66.7 m 70.6 -61.75 0.46 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.562 1.164 . . . . 0.0 108.265 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 8' ' ' ASP . 0.1 OUTLIER -39.02 -77.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.562 1.163 . . . . 0.0 109.297 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -46.54 -53.98 9.3 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.516 1.135 . . . . 0.0 111.02 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 6.3 mm-40 -53.02 -21.69 4.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 0.75 . . . . 0.0 110.35 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 0.451 ' N ' ' O ' ' A' ' 9' ' ' CYS . 89.4 m -97.96 60.53 1.48 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 108.306 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.429 ' O ' ' N ' ' A' ' 18' ' ' GLU . 3.1 m -108.46 -43.16 4.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.455 1.097 . . . . 0.0 110.372 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.578 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -68.04 -47.14 41.54 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 110.387 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 16' ' ' PRO . . . . . 0.578 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.4 Cg_endo -75.02 -10.05 21.01 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.455 1.766 . . . . 0.0 110.997 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' CYS . . . . . 0.489 ' HB3' HD12 ' A' ' 20' ' ' LEU . 38.8 m -124.68 20.02 8.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 108.312 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.487 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 1.0 OUTLIER -69.7 -56.61 7.61 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.488 1.117 . . . . 0.0 110.289 -179.971 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 19' ' ' PRO . . . . . 0.487 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.96 -30.83 6.81 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.499 1.789 . . . . 0.0 111.008 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.906 HD13 ' N ' ' A' ' 21' ' ' THR . 0.1 OUTLIER -66.67 -55.95 12.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.329 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.906 ' N ' HD13 ' A' ' 20' ' ' LEU . 54.7 m -53.39 -52.46 59.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.144 . . . . 0.0 110.366 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.61 -47.34 49.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.128 . . . . 0.0 109.353 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.9 t -52.59 -55.19 24.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 108.348 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 10.4 mtpt -59.94 -53.2 60.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.438 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -51.54 -65.53 0.54 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 110.308 179.995 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.416 ' C ' ' O ' ' A' ' 25' ' ' GLU . 4.2 tmtt? -39.49 -45.46 1.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.27 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 54.7 m -67.65 -49.2 64.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 108.299 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.438 ' N ' ' O ' ' A' ' 25' ' ' GLU . . . -52.11 -39.95 60.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.313 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 29.6 mm-40 -67.8 -56.42 9.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 110.292 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -55.94 -23.13 30.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.966 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.8 m -122.05 66.15 0.92 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 108.289 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -87.76 -49.52 7.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 110.263 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' THR . . . . . 0.492 ' O ' HG23 ' A' ' 33' ' ' THR . 11.2 t -121.13 47.39 1.84 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 110.398 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -92.52 149.14 21.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.017 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -47.19 -65.73 0.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.532 1.145 . . . . 0.0 109.304 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -100.09 77.57 2.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 109.315 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.2 tttm -64.26 -64.36 0.9 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 14.4 tptt -41.52 -57.32 2.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.092 . . . . 0.0 109.298 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 47.2 m -53.36 -56.74 14.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 0.0 110.434 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 29.8 t -49.73 -65.11 0.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 108.28 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 41.9 mtp180 -46.35 -35.77 5.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 110.268 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.84 -49.13 41.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 110.294 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 43' ' ' ASN . . . . . 0.415 ' O ' ' N ' ' A' ' 47' ' ' ALA . 1.2 t-20 -53.6 -32.56 51.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 109.293 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 44' ' ' CYS . . . . . 0.625 ' O ' ' HB3' ' A' ' 47' ' ' ALA . 45.2 t -42.41 -42.19 3.14 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.514 1.134 . . . . 0.0 108.248 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.76 -52.63 64.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.545 1.153 . . . . 0.0 109.335 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 29.5 mmtm -72.41 -8.54 55.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.322 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.625 ' HB3' ' O ' ' A' ' 44' ' ' CYS . . . -77.64 -61.01 2.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.13 . . . . 0.0 109.316 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 5.4 t70 -175.53 49.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.09 . . . . 0.0 109.304 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.537 ' SG ' ' SG ' ' A' ' 44' ' ' CYS . 1.7 m -148.01 28.19 0.93 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 108.308 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.54 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 2.3 mm-40 -76.85 -48.84 2.68 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 110.291 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.54 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -75.03 -29.22 8.41 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.455 1.766 . . . . 0.0 111.018 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 62.2 mt-30 -70.5 -52.04 24.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 110.283 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 53' ' ' ASP . . . . . 0.445 ' HA ' ' CD2' ' A' ' 20' ' ' LEU . 8.3 t70 -56.51 -36.39 69.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 1.3 mttm -62.28 -57.43 11.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.313 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.523 ' O ' ' HB3' ' A' ' 58' ' ' ALA . 10.5 t -47.1 -45.61 8.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.141 . . . . 0.0 109.269 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 56' ' ' CYS . . . . . . . . . . . . . 45.9 t -60.09 -53.96 51.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.561 1.163 . . . . 0.0 108.33 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -48.36 -41.02 27.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.946 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.523 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -54.41 -46.82 73.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 38.0 t -56.05 -55.2 35.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 108.332 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 60' ' ' ARG . . . . . 0.422 ' NH2' ' HE2' ' A' ' 10' ' ' LYS . 13.8 mtt180 -60.13 -21.01 61.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.293 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.5 ttp -87.05 -35.86 18.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 111.032 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.26 -54.23 8.13 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 5.9 t -43.83 -57.45 3.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.098 . . . . 0.0 108.302 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.1 t-80 -39.62 -59.8 1.07 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.597 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.435 ' O ' ' N ' ' A' ' 68' ' ' ARG . 0.1 OUTLIER -61.89 -49.09 77.61 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -47.98 -42.88 28.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 109.277 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 19.7 t -69.47 -32.96 72.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 108.263 -179.952 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 68' ' ' ARG . . . . . 0.435 ' N ' ' O ' ' A' ' 65' ' ' LYS . 0.9 OUTLIER -65.15 -29.94 70.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.289 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -95.22 -37.7 10.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.314 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -68.27 -89.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.133 . . . . 0.0 109.339 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 10.4 m-80 -54.36 -67.23 0.28 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.295 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 55.8 m -76.03 161.53 28.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 0.0 108.314 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -177.6 -39.95 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.482 1.114 . . . . 0.0 109.308 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -106.11 -13.19 15.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 110.062 179.933 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -84.32 -21.15 31.09 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.5 1.125 . . . . 0.0 110.313 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 4.8 m -122.01 96.69 46.53 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 108.31 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -173.39 1.55 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.478 1.778 . . . . 0.0 110.984 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 9.6 tptt -85.78 135.15 33.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.298 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 79' ' ' HIS . . . . . 0.4 ' O ' ' CB ' ' A' ' 80' ' ' GLU . 0.5 OUTLIER 58.12 103.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 0.0 109.581 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 80' ' ' GLU . . . . . 0.4 ' CB ' ' O ' ' A' ' 79' ' ' HIS . 0.0 OUTLIER 167.1 -30.75 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.296 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 15.5 m80 77.93 -146.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.553 1.158 . . . . 0.0 109.636 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.12 84.95 0.35 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.343 179.929 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.411 ' N ' ' HB3' ' A' ' 86' ' ' CYS . 0.1 OUTLIER -68.0 160.58 28.43 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.124 . . . . 0.0 110.01 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -53.31 -63.01 1.29 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 109.28 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 1.3 t -62.84 -19.97 64.61 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.488 1.118 . . . . 0.0 110.398 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.411 ' HB3' ' N ' ' A' ' 83' ' ' SER . 53.5 t -74.9 -62.75 1.44 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 108.279 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 87' ' ' ARG . . . . . 0.431 ' O ' ' CB ' ' A' ' 91' ' ' LYS . 70.7 mtp180 -47.46 -37.31 11.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.259 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -67.41 -43.07 82.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 17.1 t -64.62 -54.24 34.97 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 108.307 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 84.3 mtp -64.43 -27.89 69.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 110.97 -179.954 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 91' ' ' LYS . . . . . 0.431 ' CB ' ' O ' ' A' ' 87' ' ' ARG . 5.7 tttt -57.27 -55.21 37.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.282 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 16.2 m -78.22 -58.67 3.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.386 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 41.8 m-80 -56.57 -69.5 0.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 109.308 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 4.4 m -76.54 70.03 3.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 108.325 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.322 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.534 HG11 ' SG ' ' A' ' 67' ' ' CYS . 73.9 t . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' ASP . . . . . 0.459 ' O ' ' N ' ' A' ' 10' ' ' LYS . 23.9 t0 -115.18 -40.51 3.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.302 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.401 ' O ' ' C ' ' A' ' 10' ' ' LYS . 1.6 m 66.99 -73.49 0.08 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 108.283 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 8' ' ' ASP . 0.4 OUTLIER -39.86 -49.34 2.39 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.29 -179.971 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -69.68 -54.18 13.4 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.504 1.128 . . . . 0.0 111.016 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -49.42 -25.85 2.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 0.748 . . . . 0.0 110.26 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 0.401 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 91.9 m -90.68 59.15 4.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 108.3 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.4 m -94.54 -34.76 12.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.161 . . . . 0.0 110.38 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.577 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -70.02 -46.68 22.69 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 110.374 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 16' ' ' PRO . . . . . 0.577 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.02 -22.83 14.37 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.476 1.777 . . . . 0.0 110.984 -179.938 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 13' ' ' CYS . 6.9 m -112.92 24.99 11.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.442 1.089 . . . . 0.0 108.281 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.512 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.1 OUTLIER -77.55 -51.01 1.95 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 110.317 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 19' ' ' PRO . . . . . 0.512 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -75.02 -35.46 3.11 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.456 1.766 . . . . 0.0 110.974 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.499 HD22 ' HB3' ' A' ' 56' ' ' CYS . 2.0 tp -60.54 -63.2 1.38 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.446 1.091 . . . . 0.0 109.299 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 5.3 m -43.33 -55.06 4.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 110.397 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.04 -35.04 32.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.443 ' N ' ' O ' ' A' ' 20' ' ' LEU . 1.8 t -67.65 -56.26 10.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 1.124 . . . . 0.0 108.297 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -52.8 -47.65 67.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.287 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.406 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.4 OUTLIER -55.81 -68.78 0.17 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 110.321 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.3 OUTLIER -39.94 -40.33 1.0 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 0.0 109.333 179.957 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 27' ' ' CYS . . . . . 0.405 ' O ' ' C ' ' A' ' 28' ' ' ALA . 86.3 m -67.07 -60.41 2.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 108.342 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.405 ' C ' ' O ' ' A' ' 27' ' ' CYS . . . -40.21 -55.6 2.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 109.286 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 12.6 mm-40 -50.49 -52.77 35.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.322 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.38 -30.44 71.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.03 179.943 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 70.1 m -96.87 47.0 1.04 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 108.352 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -74.89 -46.83 33.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.143 . . . . 0.0 110.324 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 11.1 p -109.47 38.55 2.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.13 . . . . 0.0 110.389 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 93.4 p -78.16 143.79 36.93 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.505 1.128 . . . . 0.0 110.011 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -64.8 -39.23 93.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -135.87 84.31 2.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.307 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 21.7 mtpt -40.77 -54.04 2.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.279 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -45.03 -61.17 1.73 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 109.266 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 19.5 m -53.81 -60.54 3.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 110.377 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 12.9 t -44.96 -66.71 0.36 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 108.289 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -42.43 -57.27 2.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 110.307 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.66 -53.97 33.03 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.481 1.113 . . . . 0.0 110.25 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 5.3 m120 -54.23 -45.95 72.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 10.9 t -63.59 -32.12 73.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 108.291 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -62.9 -21.51 66.07 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 11.0 tppt? -91.0 -24.32 20.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -49.28 -60.94 2.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.273 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 19.7 t0 -162.9 49.71 0.16 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.542 1.151 . . . . 0.0 109.286 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.7 m -137.9 20.68 2.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 108.327 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.527 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.7 OUTLIER -78.11 -50.28 1.81 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.12 . . . . 0.0 110.314 180.0 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.605 ' O ' HG23 ' A' ' 55' ' ' VAL . 18.2 Cg_endo -75.02 -23.39 13.8 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.48 1.779 . . . . 0.0 110.975 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 57.4 mt-30 -76.77 -50.25 13.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 110.286 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 31.2 t0 -59.72 -35.49 74.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.46 1.1 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 19.8 mttt -62.7 -58.08 8.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.569 1.168 . . . . 0.0 109.307 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.605 HG23 ' O ' ' A' ' 51' ' ' PRO . 79.8 t -48.54 -38.79 9.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.252 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 56' ' ' CYS . . . . . 0.499 ' HB3' HD22 ' A' ' 20' ' ' LEU . 26.8 t -71.49 -57.99 3.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 108.323 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -40.65 -44.49 2.15 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.145 . . . . 0.0 109.281 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -55.7 -61.44 2.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.4 ' SG ' ' CG ' ' A' ' 16' ' ' PRO . 48.6 t -46.16 -57.85 4.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 108.292 179.944 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 60' ' ' ARG . . . . . 0.449 ' CZ ' ' SG ' ' A' ' 56' ' ' CYS . 15.9 mtt85 -55.02 -38.92 68.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.436 1.085 . . . . 0.0 110.327 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.1 ttp -67.18 -53.77 27.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 110.97 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 1.6 mptt -61.65 -50.78 71.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 1.15 . . . . 0.0 109.282 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 63' ' ' CYS . . . . . 0.468 ' HA ' ' HB3' ' A' ' 66' ' ' ALA . 5.2 t -50.6 -43.69 56.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 108.304 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -47.04 -50.05 20.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 0.0 109.616 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.454 ' O ' ' N ' ' A' ' 68' ' ' ARG . 1.4 ttpp -77.98 -50.74 11.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 66' ' ' ALA . . . . . 0.468 ' HB3' ' HA ' ' A' ' 63' ' ' CYS . . . -47.35 -33.96 6.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 67' ' ' CYS . . . . . 0.656 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 1.8 t -78.69 -37.16 42.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.114 . . . . 0.0 108.306 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 68' ' ' ARG . . . . . 0.454 ' N ' ' O ' ' A' ' 65' ' ' LYS . 0.0 OUTLIER -59.8 -46.5 89.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.107 . . . . 0.0 110.29 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.416 ' HB2' HH12 ' A' ' 68' ' ' ARG . . . -74.29 -10.14 59.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 109.252 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.656 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -71.26 -67.18 0.53 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 0.0 109.286 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 18.7 m120 -100.42 -63.86 1.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 72' ' ' CYS . . . . . 0.507 ' O ' ' HB2' ' A' ' 73' ' ' ALA . 71.1 m -55.62 173.73 0.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 108.315 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 73' ' ' ALA . . . . . 0.507 ' HB2' ' O ' ' A' ' 72' ' ' CYS . . . 175.19 -50.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 109.284 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -96.32 -40.57 9.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 109.99 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 18.6 mp0 -51.26 -21.47 2.13 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 110.286 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 2.5 m -126.35 102.35 26.89 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 108.307 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -171.37 0.96 Allowed 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.46 1.768 . . . . 0.0 111.009 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.33 -44.65 68.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.35 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -92.24 -176.75 4.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 109.608 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER 63.71 126.69 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 110.265 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 5.5 p-80 -105.6 -37.44 6.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.532 1.145 . . . . 0.0 109.648 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.76 60.9 1.69 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.333 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 7.6 t -66.21 150.6 48.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.978 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -47.6 -47.08 28.92 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.545 1.153 . . . . 0.0 109.31 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 85' ' ' THR . . . . . 0.411 ' O ' ' HB3' ' A' ' 88' ' ' ALA . 14.5 t -71.39 -47.66 54.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.403 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.411 ' O ' ' C ' ' A' ' 87' ' ' ARG . 20.0 t -54.76 -63.42 1.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 108.317 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 87' ' ' ARG . . . . . 0.411 ' C ' ' O ' ' A' ' 86' ' ' CYS . 46.3 mtp180 -38.21 -35.84 0.19 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 88' ' ' ALA . . . . . 0.427 ' O ' ' N ' ' A' ' 91' ' ' LYS . . . -75.28 -63.32 1.3 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 89' ' ' CYS . . . . . 0.449 ' O ' ' ND2' ' A' ' 93' ' ' ASN . 11.8 t -45.06 -52.51 8.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 108.293 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 90' ' ' MET . . . . . 0.455 ' O ' ' N ' ' A' ' 94' ' ' CYS . 52.4 mmm -49.82 -33.6 17.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.424 1.077 . . . . 0.0 111.036 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 91' ' ' LYS . . . . . 0.427 ' N ' ' O ' ' A' ' 88' ' ' ALA . 0.0 OUTLIER -85.05 -46.38 11.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 92' ' ' THR . . . . . 0.419 ' N ' ' HD2' ' A' ' 91' ' ' LYS . 2.6 m -42.51 -28.02 0.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.417 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 93' ' ' ASN . . . . . 0.449 ' ND2' ' O ' ' A' ' 89' ' ' CYS . 0.4 OUTLIER -122.79 -57.21 1.73 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 94' ' ' CYS . . . . . 0.455 ' N ' ' O ' ' A' ' 90' ' ' MET . 0.9 OUTLIER -93.55 -143.55 0.23 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.522 1.139 . . . . 0.0 108.271 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 5.2 tttt . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 109.282 -179.986 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.26 -0.645 . . . . 0.0 109.26 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -105.52 172.16 6.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.245 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 62.5 m -145.76 -48.6 0.22 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 108.287 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.0 -64.31 0.81 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -58.31 -60.99 7.93 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.513 1.133 . . . . 0.0 110.993 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.2 mm100 -41.36 -32.44 0.31 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 0.768 . . . . 0.0 110.262 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 69.8 m -90.92 65.07 5.61 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.138 . . . . 0.0 108.29 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.448 ' O ' ' N ' ' A' ' 18' ' ' GLU . 3.1 m -108.14 -46.44 3.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.434 1.084 . . . . 0.0 110.408 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.583 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -65.35 -46.68 70.81 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.56 1.162 . . . . 0.0 110.39 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 16' ' ' PRO . . . . . 0.583 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -74.99 -7.77 19.48 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.535 1.808 . . . . 0.0 110.983 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 66.8 m -125.76 18.61 7.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 108.319 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.483 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.4 OUTLIER -69.86 -56.45 7.55 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.305 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 19' ' ' PRO . . . . . 0.483 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.95 -28.42 9.28 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.514 1.797 . . . . 0.0 110.988 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.709 HD22 ' O ' ' A' ' 20' ' ' LEU . 0.1 OUTLIER -69.04 -58.25 4.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.101 . . . . 0.0 109.267 -179.935 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.656 ' N ' HD13 ' A' ' 20' ' ' LEU . 23.9 m -53.57 -51.46 62.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.391 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.91 -41.37 45.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.105 . . . . 0.0 109.279 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -59.64 -56.31 23.44 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 0.0 108.304 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 2.1 mttm -57.35 -46.74 83.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.284 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.416 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.2 OUTLIER -55.18 -67.27 0.29 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 110.308 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.416 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.44 -37.77 0.5 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 85.3 m -70.39 -58.95 3.17 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.473 1.108 . . . . 0.0 108.298 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -41.18 -50.37 3.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 27.6 mm-40 -53.3 -56.13 19.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.339 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.59 -31.63 70.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.006 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.405 ' O ' ' CG ' ' A' ' 37' ' ' LYS . 73.1 m -101.45 53.85 0.83 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 108.308 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -78.22 -64.86 1.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 110.324 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' THR . . . . . 0.656 ' O ' HG23 ' A' ' 33' ' ' THR . 12.0 t -101.64 50.95 0.84 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.474 1.108 . . . . 0.0 110.434 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -97.98 140.55 32.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.549 1.156 . . . . 0.0 110.036 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -42.08 -70.43 0.11 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.328 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 44.9 m-20 -105.74 92.19 4.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 109.311 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 37' ' ' LYS . . . . . 0.405 ' CG ' ' O ' ' A' ' 31' ' ' CYS . 0.0 OUTLIER -58.47 -48.86 79.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.428 1.08 . . . . 0.0 109.272 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -48.37 -62.03 1.7 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.107 . . . . 0.0 109.269 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 60.6 m -55.3 -53.19 59.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.418 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 6.3 t -43.92 -59.75 2.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 108.28 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 41' ' ' ARG . . . . . 0.45 ' O ' ' N ' ' A' ' 45' ' ' LYS . 10.8 mtm180 -55.32 -54.05 48.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 0.0 110.26 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -44.46 -56.95 3.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.11 . . . . 0.0 110.302 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 2.1 m-20 -55.87 -43.47 77.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.555 1.16 . . . . 0.0 109.306 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 5.1 t -65.76 -23.16 66.67 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.123 . . . . 0.0 108.276 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 45' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 41' ' ' ARG . 0.0 OUTLIER -71.82 -38.42 70.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 109.302 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -87.19 -11.34 50.15 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.535 1.147 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -60.88 -56.18 24.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.107 . . . . 0.0 109.298 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 8.1 t0 -161.63 47.44 0.19 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.096 . . . . 0.0 109.332 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -149.81 32.83 0.69 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.519 1.137 . . . . 0.0 108.283 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.555 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 1.1 mt-10 -78.07 -48.68 2.03 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 110.311 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.555 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.98 -31.54 6.16 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.491 1.785 . . . . 0.0 111.013 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 56.3 mt-30 -68.39 -53.84 21.19 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.464 1.102 . . . . 0.0 110.302 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -54.08 -35.48 62.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.27 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -66.0 -61.53 1.99 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.354 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.584 ' O ' ' HB3' ' A' ' 58' ' ' ALA . 39.9 t -42.16 -51.29 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.29 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 56' ' ' CYS . . . . . 0.514 ' SG ' HD12 ' A' ' 20' ' ' LEU . 16.4 t -51.34 -62.52 1.57 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 108.306 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -41.02 -49.67 3.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 109.297 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.584 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -46.34 -52.88 11.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.273 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 45.6 t -51.93 -61.84 2.01 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 0.0 108.268 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 1.5 mtm105 -52.0 -31.61 30.29 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 110.326 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.6 ttp -76.71 -34.49 58.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.988 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 62' ' ' LYS . . . . . 0.432 ' N ' ' O ' ' A' ' 58' ' ' ALA . 0.1 OUTLIER -76.91 -56.71 4.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.298 -179.993 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 25.3 t -41.85 -56.8 2.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 108.3 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.6 t60 -41.94 -68.96 0.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.622 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 18.4 mtmt -52.71 -52.9 54.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.257 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 66' ' ' ALA . . . . . 0.407 ' O ' ' N ' ' A' ' 70' ' ' ALA . . . -44.39 -58.8 2.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.92 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 67' ' ' CYS . . . . . 0.461 ' HA ' ' HB3' ' A' ' 70' ' ' ALA . 3.9 t -45.02 -54.68 6.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 108.323 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 21.0 ttp180 -45.34 -33.26 2.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 110.27 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.4 ' N ' ' O ' ' A' ' 66' ' ' ALA . . . -89.83 -32.63 16.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.461 ' HB3' ' HA ' ' A' ' 67' ' ' CYS . . . -72.92 -84.69 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 71' ' ' ASN . . . . . 0.444 ' ND2' ' OD1' ' A' ' 93' ' ' ASN . 0.8 OUTLIER -58.63 -70.71 0.14 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.349 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 63.9 m -67.27 164.74 17.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 108.275 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -171.9 -58.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 1.137 . . . . 0.0 109.27 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -79.57 -33.84 41.39 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 0.0 109.957 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.0 mp0 -69.56 -13.99 62.61 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.133 . . . . 0.0 110.305 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -143.77 99.89 5.13 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 108.3 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -70.0 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.481 1.78 . . . . 0.0 110.995 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 50.4 tptt -157.75 -57.85 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 79' ' ' HIS . . . . . 0.444 ' O ' ' N ' ' A' ' 81' ' ' HIS . 0.5 OUTLIER -73.69 -178.13 3.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 109.632 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 80' ' ' GLU . . . . . 0.432 ' HB2' ' O ' ' A' ' 79' ' ' HIS . 4.5 mm-40 68.68 -59.0 0.47 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 110.295 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 81' ' ' HIS . . . . . 0.444 ' N ' ' O ' ' A' ' 79' ' ' HIS . 15.1 m80 73.36 -59.34 0.57 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.458 1.099 . . . . 0.0 109.622 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.0 53.52 0.69 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.305 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 5.3 t -68.15 160.04 29.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 109.958 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -48.96 -58.59 4.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 7.1 t -62.05 -44.81 95.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.48 1.113 . . . . 0.0 110.393 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.4 ' O ' ' N ' ' A' ' 89' ' ' CYS . 29.9 t -53.91 -66.56 0.37 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 108.278 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 87' ' ' ARG . . . . . 0.449 ' O ' ' N ' ' A' ' 91' ' ' LYS . 46.1 mtp180 -45.5 -43.93 12.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.123 . . . . 0.0 110.284 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -62.07 -39.28 91.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.272 -179.954 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 89' ' ' CYS . . . . . 0.401 ' SG ' ' ND2' ' A' ' 93' ' ' ASN . 21.1 t -70.83 -56.7 5.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 108.283 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 68.1 mtp -59.2 -27.84 66.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 111.023 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 91' ' ' LYS . . . . . 0.449 ' N ' ' O ' ' A' ' 87' ' ' ARG . 0.0 OUTLIER -50.04 -47.88 53.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.348 179.975 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.0 m -100.54 -58.55 1.88 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 0.0 110.422 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 93' ' ' ASN . . . . . 0.444 ' OD1' ' ND2' ' A' ' 71' ' ' ASN . 26.4 m-80 -44.69 -54.84 5.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 109.349 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 61.4 m -96.14 79.04 3.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 108.247 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.151 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 48.1 t . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 22.5 m-20 59.95 154.38 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.134 . . . . 0.0 109.281 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 32.4 m -138.37 -52.08 0.59 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.457 1.098 . . . . 0.0 108.309 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 1.3 tttp -45.09 -70.09 0.11 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.118 . . . . 0.0 109.313 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -48.78 -62.57 4.43 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.537 1.148 . . . . 0.0 110.988 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 3.7 mm100 -41.29 -37.93 1.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.551 0.795 . . . . 0.0 110.328 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 0.401 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 84.7 m -84.35 61.23 6.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 108.289 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.5 m -94.62 -33.39 13.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 110.371 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.585 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -72.93 -46.48 8.6 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.574 1.172 . . . . 0.0 110.377 -179.958 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 16' ' ' PRO . . . . . 0.585 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -74.96 -17.92 19.25 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.513 1.796 . . . . 0.0 111.031 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 13' ' ' CYS . 8.6 m -117.36 23.01 12.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 108.302 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.508 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.3 OUTLIER -76.66 -51.5 2.34 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 110.261 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 19' ' ' PRO . . . . . 0.508 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -75.01 -36.04 2.78 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.503 1.791 . . . . 0.0 110.973 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.661 HD13 ' HA ' ' A' ' 53' ' ' ASP . 1.9 tp -60.08 -65.39 0.69 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.088 . . . . 0.0 109.327 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.3 m -41.07 -59.81 1.38 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 110.36 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.43 -39.29 47.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.317 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.415 ' N ' ' O ' ' A' ' 20' ' ' LEU . 1.8 t -54.34 -58.35 7.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 108.285 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 9.1 mtpp -59.55 -53.5 57.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.343 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.413 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -49.02 -64.59 0.76 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.508 1.13 . . . . 0.0 110.264 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.413 ' C ' ' O ' ' A' ' 25' ' ' GLU . 10.3 tttt -39.41 -41.66 0.98 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.293 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 27' ' ' CYS . . . . . 0.405 ' O ' ' N ' ' A' ' 30' ' ' SER . 2.9 m -72.51 -56.42 5.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 108.294 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -42.94 -47.94 5.79 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 23.4 mm-40 -63.69 -39.71 94.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 30' ' ' SER . . . . . 0.405 ' N ' ' O ' ' A' ' 27' ' ' CYS . 0.2 OUTLIER -90.79 23.02 3.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 0.0 110.005 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.49 ' O ' ' CB ' ' A' ' 37' ' ' LYS . 2.3 m -161.01 35.58 0.15 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 108.315 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -82.65 -62.47 1.6 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.294 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 58.0 p -49.36 -26.89 3.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 110.426 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -46.36 139.02 5.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.159 . . . . 0.0 110.081 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -60.72 -44.3 96.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 109.336 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -116.59 56.46 0.79 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.316 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 37' ' ' LYS . . . . . 0.49 ' CB ' ' O ' ' A' ' 31' ' ' CYS . 0.3 OUTLIER -41.39 -35.74 0.72 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.13 . . . . 0.0 109.265 -179.953 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -50.04 -63.54 1.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 39' ' ' THR . . . . . 0.406 ' O ' ' N ' ' A' ' 43' ' ' ASN . 25.7 m -39.69 -57.76 1.46 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 110.406 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.447 ' O ' ' N ' ' A' ' 43' ' ' ASN . 38.9 t -56.97 -64.23 0.95 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 108.299 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 69.3 mtp180 -41.2 -46.42 3.1 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.139 . . . . 0.0 110.351 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 86.2 mtm180 -69.93 -36.75 75.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.292 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 43' ' ' ASN . . . . . 0.447 ' N ' ' O ' ' A' ' 40' ' ' CYS . 0.8 OUTLIER -66.88 -22.84 65.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.156 . . . . 0.0 109.265 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 12.3 t -62.72 -30.48 71.45 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 108.32 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -61.48 -33.33 73.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.326 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 20.7 mmtm -95.47 -13.61 24.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.103 . . . . 0.0 109.256 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -61.54 -60.88 3.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.341 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -172.95 47.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 109.296 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 2.4 m -137.02 18.06 3.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 108.321 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.541 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.4 OUTLIER -62.91 -49.49 81.62 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 110.335 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.541 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.4 Cg_endo -74.99 -35.58 3.07 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.512 1.796 . . . . 0.0 111.027 179.941 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 76.0 mt-30 -64.71 -51.03 64.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 110.263 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 53' ' ' ASP . . . . . 0.661 ' HA ' HD13 ' A' ' 20' ' ' LEU . 7.5 t70 -56.97 -39.25 74.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 21.5 mttm -60.38 -61.8 2.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.495 HG23 ' O ' ' A' ' 51' ' ' PRO . 71.4 t -40.87 -32.4 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 56' ' ' CYS . . . . . 0.553 ' HB3' HD22 ' A' ' 20' ' ' LEU . 15.9 t -78.39 -54.32 6.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.397 1.061 . . . . 0.0 108.279 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -42.44 -58.98 2.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -40.42 -60.54 1.08 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 42.0 t -45.08 -57.23 4.02 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.53 1.144 . . . . 0.0 108.322 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 60' ' ' ARG . . . . . 0.447 ' HB3' ' NH1' ' A' ' 60' ' ' ARG . 7.6 mtp-105 -55.46 -39.47 70.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.125 . . . . 0.0 110.275 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -66.68 -47.99 70.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.982 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.65 -55.98 14.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 0.0 109.316 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 63' ' ' CYS . . . . . 0.406 ' O ' ' C ' ' A' ' 64' ' ' HIS . 37.9 t -42.74 -59.27 2.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 108.293 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 64' ' ' HIS . . . . . 0.406 ' C ' ' O ' ' A' ' 63' ' ' CYS . 0.5 OUTLIER -39.65 -54.28 2.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.58 1.175 . . . . 0.0 109.583 -179.98 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 13.6 ttpt -65.57 -44.84 85.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.557 1.161 . . . . 0.0 109.309 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -53.41 -59.81 4.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 0.0 109.28 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 67' ' ' CYS . . . . . 0.504 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 42.5 t -49.02 -47.32 44.62 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 0.0 108.283 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 68' ' ' ARG . . . . . 0.402 ' O ' ' O ' ' A' ' 72' ' ' CYS . 0.0 OUTLIER -57.05 -45.57 83.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 110.319 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -80.81 3.43 22.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 109.293 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.504 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -95.53 -57.05 2.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.273 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 71' ' ' ASN . . . . . 0.417 ' O ' ' N ' ' A' ' 73' ' ' ALA . 0.8 OUTLIER -102.41 -62.97 1.2 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 0.0 109.351 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 72' ' ' CYS . . . . . 0.402 ' O ' ' O ' ' A' ' 68' ' ' ARG . 5.4 m -70.6 62.9 0.26 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 108.271 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 73' ' ' ALA . . . . . 0.417 ' N ' ' O ' ' A' ' 71' ' ' ASN . . . -80.33 -41.86 24.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -92.14 -43.98 9.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.97 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.9 mp0 -49.24 -29.39 5.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 110.314 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 3.6 m -115.73 102.24 54.13 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 108.32 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -177.41 3.43 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.48 1.779 . . . . 0.0 110.981 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 13.5 tttp -78.33 -60.48 2.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 1.3 t-80 -43.31 -71.12 0.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 0.0 109.584 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.12 -177.22 1.63 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.325 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 62.2 m-70 -152.06 -47.71 0.11 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.121 . . . . 0.0 109.622 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.92 72.53 0.78 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.132 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 22.3 p -91.46 157.03 17.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 109.994 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 -56.1 -41.44 75.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.318 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 2.0 t -67.97 -39.64 83.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 110.377 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 48.9 t -66.92 -59.44 3.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 108.315 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 33.2 mtp85 -43.43 -53.85 5.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 110.283 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 88' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 92' ' ' THR . . . -58.69 -45.85 88.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.268 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 54.0 t -55.22 -47.49 75.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 108.327 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 24.3 mtp -67.7 -36.4 80.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 110.974 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 35.7 tttt -76.05 -16.65 59.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.251 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 92' ' ' THR . . . . . 0.634 HG22 ' OD1' ' A' ' 93' ' ' ASN . 50.0 m -81.52 -58.34 3.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 0.0 110.383 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 93' ' ' ASN . . . . . 0.634 ' OD1' HG22 ' A' ' 92' ' ' THR . 0.0 OUTLIER -155.54 80.16 1.03 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 109.321 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 94' ' ' CYS . . . . . 0.403 ' SG ' ' OD1' ' A' ' 71' ' ' ASN . 0.0 OUTLIER 173.26 75.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 108.32 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.323 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 47.2 t . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 8' ' ' ASP . . . . . 0.467 ' O ' ' N ' ' A' ' 10' ' ' LYS . 0.5 OUTLIER -64.56 -41.6 96.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.352 179.952 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.44 ' O ' ' N ' ' A' ' 13' ' ' CYS . 15.0 m 66.31 -74.17 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 108.286 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 0.467 ' N ' ' O ' ' A' ' 8' ' ' ASP . 11.5 tttt -39.1 -58.14 1.19 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.305 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -66.62 -50.02 51.65 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.512 1.133 . . . . 0.0 111.006 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.5 mm-40 -53.3 -22.49 7.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 0.763 . . . . 0.0 110.279 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 0.44 ' N ' ' O ' ' A' ' 9' ' ' CYS . 79.3 m -90.87 61.49 4.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 108.288 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 2.3 m -94.21 -37.95 11.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 110.434 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.577 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -67.56 -46.21 47.04 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.128 . . . . 0.0 110.381 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 16' ' ' PRO . . . . . 0.577 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -74.98 -22.1 15.21 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.522 1.801 . . . . 0.0 110.997 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' CYS . . . . . 0.426 ' HB3' HD23 ' A' ' 20' ' ' LEU . 6.8 m -114.84 30.49 7.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.105 . . . . 0.0 108.283 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.501 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.3 OUTLIER -77.72 -51.31 1.83 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 110.302 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 19' ' ' PRO . . . . . 0.501 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -75.02 -36.31 2.61 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.486 1.782 . . . . 0.0 110.976 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.478 HD22 ' CB ' ' A' ' 56' ' ' CYS . 2.6 tp -57.87 -59.75 4.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.445 1.091 . . . . 0.0 109.31 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.8 m -46.81 -62.3 1.45 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.442 1.089 . . . . 0.0 110.4 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.98 -25.87 3.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.297 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.402 ' CB ' ' O ' ' A' ' 20' ' ' LEU . 2.0 t -71.79 -50.62 28.23 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.438 1.086 . . . . 0.0 108.345 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 6.2 mtpm? -54.55 -49.91 69.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.288 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.406 ' O ' ' C ' ' A' ' 26' ' ' LYS . 2.0 mm-40 -52.89 -68.86 0.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 110.299 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.1 OUTLIER -39.81 -38.73 0.7 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 0.0 109.317 179.959 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 27' ' ' CYS . . . . . 0.41 ' O ' ' N ' ' A' ' 31' ' ' CYS . 1.8 m -69.47 -58.26 4.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 108.298 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -40.17 -43.33 1.63 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.149 . . . . 0.0 109.295 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 43.8 mm-40 -64.37 -54.7 28.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 110.272 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.22 -28.29 67.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.99 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.41 ' N ' ' O ' ' A' ' 27' ' ' CYS . 62.0 m -105.67 52.99 0.72 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 108.274 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -87.25 -64.43 1.15 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.557 1.161 . . . . 0.0 110.34 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 67.0 p -65.96 -26.0 67.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.357 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.1 m -46.7 122.24 4.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.095 . . . . 0.0 109.984 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -56.61 -68.3 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.305 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -72.37 65.52 0.63 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 109.332 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 9.6 ttmt -44.03 -63.8 0.79 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.9 mptt -41.47 -69.26 0.14 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 109.3 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 35.7 m -43.24 -55.83 3.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 0.0 110.442 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.456 ' O ' ' N ' ' A' ' 44' ' ' CYS . 9.0 t -49.71 -63.17 1.19 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 108.306 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 46.0 mtp180 -50.38 -40.9 50.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.465 1.103 . . . . 0.0 110.319 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.7 -56.56 20.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 110.315 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 43' ' ' ASN . . . . . 0.878 ' O ' ' HB2' ' A' ' 47' ' ' ALA . 4.7 m-80 -69.38 -19.85 63.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.544 1.153 . . . . 0.0 109.265 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 44' ' ' CYS . . . . . 0.456 ' N ' ' O ' ' A' ' 40' ' ' CYS . 6.1 t -79.43 -23.94 42.81 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 108.297 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 45' ' ' LYS . . . . . 0.429 ' O ' ' N ' ' A' ' 49' ' ' CYS . 22.0 ttpt -78.21 -56.28 4.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.74 -6.6 42.51 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.878 ' HB2' ' O ' ' A' ' 43' ' ' ASN . . . -70.56 -62.24 1.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.31 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 23.6 p-10 -118.93 -29.92 5.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 109.268 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 45' ' ' LYS . 1.6 m -82.99 51.39 1.93 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 108.357 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.456 ' CB ' ' HD3' ' A' ' 51' ' ' PRO . 0.1 OUTLIER -86.27 -55.33 0.38 Allowed Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 0.0 110.281 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.456 ' HD3' ' CB ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.93 -39.09 1.35 Allowed 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.52 1.8 . . . . 0.0 111.025 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 66.8 mt-30 -58.97 -44.39 91.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.309 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 53' ' ' ASP . . . . . 0.445 ' HA ' HD13 ' A' ' 20' ' ' LEU . 10.5 t70 -62.77 -40.22 96.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 109.29 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 3.5 mtpt -60.84 -60.13 4.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 26.1 t -43.16 -32.77 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 109.274 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 56' ' ' CYS . . . . . 0.478 ' CB ' HD22 ' A' ' 20' ' ' LEU . 42.7 t -78.38 -56.66 4.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.129 . . . . 0.0 108.305 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 56' ' ' CYS . 16.3 t0 -40.07 -57.57 1.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 109.307 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -43.15 -55.48 3.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.297 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 36.0 t -50.08 -58.57 5.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 108.277 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 60' ' ' ARG . . . . . 0.436 ' CZ ' ' SG ' ' A' ' 56' ' ' CYS . 9.5 mtt85 -54.4 -36.03 63.51 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.496 1.123 . . . . 0.0 110.322 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.4 ' N ' ' O ' ' A' ' 57' ' ' ASP . 2.2 ttp -69.71 -55.96 8.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.99 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 62' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 66' ' ' ALA . 0.3 OUTLIER -60.03 -55.96 27.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 109.318 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 5.1 t -48.76 -42.63 36.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.565 1.165 . . . . 0.0 108.306 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 -56.87 -56.19 24.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.103 . . . . 0.0 109.589 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 15.9 ttmt -64.87 -24.84 67.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 109.31 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 66' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 70' ' ' ALA . . . -74.31 -56.72 4.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 26.1 t -62.16 -17.28 57.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 0.0 108.339 179.936 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 68' ' ' ARG . . . . . 0.433 ' HG2' ' CB ' ' A' ' 76' ' ' CYS . 6.2 ttm180 -91.55 -42.25 10.34 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 110.315 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -87.37 3.27 47.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 66' ' ' ALA . . . -108.95 -83.2 0.56 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.321 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 5.8 m-80 -53.56 -72.18 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 72' ' ' CYS . . . . . 0.606 ' O ' ' HB3' ' A' ' 73' ' ' ALA . 89.6 m -57.24 -89.53 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 108.333 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 73' ' ' ALA . . . . . 0.606 ' HB3' ' O ' ' A' ' 72' ' ' CYS . . . 77.89 -64.27 0.3 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 0.0 109.266 179.938 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -77.23 -57.24 3.94 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 110.051 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 17.2 mm-40 -53.68 -25.5 18.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.289 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 76' ' ' CYS . . . . . 0.474 ' SG ' ' CB ' ' A' ' 72' ' ' CYS . 21.9 m -112.52 99.54 47.56 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 108.299 179.925 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -164.79 0.25 Allowed 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.523 1.801 . . . . 0.0 111.013 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 78' ' ' LYS . . . . . 0.503 ' HE3' ' CE1' ' A' ' 79' ' ' HIS . 1.8 pttt -90.73 153.67 20.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 79' ' ' HIS . . . . . 0.503 ' CE1' ' HE3' ' A' ' 78' ' ' LYS . 39.1 m170 67.82 -66.92 0.2 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 0.0 109.582 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 80' ' ' GLU . . . . . 0.464 ' N ' ' O ' ' A' ' 78' ' ' LYS . 0.4 OUTLIER -42.7 95.48 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 110.336 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 81' ' ' HIS . . . . . 0.446 ' N ' ' O ' ' A' ' 79' ' ' HIS . 0.4 OUTLIER -80.58 116.91 20.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 109.633 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.8 mppt? 59.1 65.26 1.23 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.12 . . . . 0.0 109.324 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.41 ' N ' ' HB3' ' A' ' 86' ' ' CYS . 0.1 OUTLIER -65.26 160.39 21.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.524 1.14 . . . . 0.0 109.99 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -53.91 -56.07 21.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.254 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -67.14 -25.34 66.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 110.412 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.442 ' O ' ' N ' ' A' ' 89' ' ' CYS . 44.3 t -70.04 -65.32 0.74 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 108.274 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 46.1 mtp180 -41.93 -33.73 0.58 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.342 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -70.26 -47.8 59.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.298 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 89' ' ' CYS . . . . . 0.442 ' N ' ' O ' ' A' ' 86' ' ' CYS . 0.6 OUTLIER -60.75 -61.24 2.73 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 108.261 -179.958 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 38.7 mtp -51.48 -21.4 2.38 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.468 1.105 . . . . 0.0 110.977 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 12.5 ttpt -52.73 -55.07 25.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 0.0 109.313 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 1.9 m -99.06 -48.51 4.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 110.368 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 2.3 m-80 -50.79 -36.04 34.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.289 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 1.5 t -131.69 -143.53 0.23 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 108.317 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.353 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.738 HG21 ' HA ' ' A' ' 67' ' ' CYS . 50.9 t . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 10.9 t70 62.41 136.37 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.436 1.085 . . . . 0.0 109.339 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.44 ' O ' ' N ' ' A' ' 11' ' ' GLY . 98.1 m -127.69 -173.04 2.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 108.243 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 79.3 tttt 66.26 -74.86 0.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' GLY . . . . . 0.44 ' N ' ' O ' ' A' ' 9' ' ' CYS . . . -60.6 -38.9 95.73 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.434 1.084 . . . . 0.0 111.037 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -67.8 -23.62 65.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 0.765 . . . . 0.0 110.332 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 0.406 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 68.8 m -96.77 62.81 1.95 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 108.288 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.446 ' O ' ' N ' ' A' ' 18' ' ' GLU . 1.8 m -94.54 -44.27 7.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 110.383 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.591 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -61.47 -46.02 94.36 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 110.404 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 16' ' ' PRO . . . . . 0.591 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.4 Cg_endo -74.99 -20.26 17.07 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.477 1.777 . . . . 0.0 111.005 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' CYS . . . . . 0.707 ' HB3' HD12 ' A' ' 20' ' ' LEU . 12.4 m -116.73 30.11 7.53 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.435 1.084 . . . . 0.0 108.301 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.507 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.2 OUTLIER -74.32 -57.72 2.11 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 110.29 179.978 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 19' ' ' PRO . . . . . 0.507 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.96 -25.67 11.73 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.462 1.769 . . . . 0.0 110.996 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.739 HD13 ' N ' ' A' ' 21' ' ' THR . 0.1 OUTLIER -69.94 -53.48 17.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.739 ' N ' HD13 ' A' ' 20' ' ' LEU . 16.5 m -57.52 -51.03 71.12 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.515 1.135 . . . . 0.0 110.36 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.71 -39.01 35.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -64.48 -61.22 2.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 108.321 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.73 -47.28 50.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.298 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -55.6 -68.36 0.21 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 110.311 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 25' ' ' GLU . 1.7 tmtt? -39.65 -43.16 1.31 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.148 . . . . 0.0 109.297 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 27' ' ' CYS . . . . . 0.421 ' O ' ' N ' ' A' ' 31' ' ' CYS . 67.9 m -61.39 -58.9 6.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 108.287 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -42.24 -57.19 2.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 7.8 mm-40 -52.73 -56.6 14.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 110.333 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -59.11 -19.27 43.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.551 1.157 . . . . 0.0 110.013 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.421 ' N ' ' O ' ' A' ' 27' ' ' CYS . 94.7 m -115.7 57.12 0.75 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 108.308 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 32' ' ' GLU . . . . . 0.463 ' O ' HG22 ' A' ' 33' ' ' THR . 2.2 mt-10 -82.96 121.31 26.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 0.0 110.247 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 33' ' ' THR . . . . . 0.463 HG22 ' O ' ' A' ' 32' ' ' GLU . 14.7 t 42.1 31.77 0.26 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.382 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -78.92 145.3 34.16 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 109.988 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -49.74 114.18 1.01 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.276 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 4.6 m-20 68.52 58.66 0.41 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.277 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 12.0 ttmt -41.88 -55.37 3.11 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.124 . . . . 0.0 109.264 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 6.1 mptt -42.72 -63.39 0.79 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 37.9 m -51.31 -55.94 15.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.584 1.178 . . . . 0.0 110.413 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 15.2 t -44.54 -63.31 0.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 108.274 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 12.6 mtp180 -54.68 -47.76 73.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.338 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.12 -49.54 51.45 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 110.312 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -59.96 -45.12 93.69 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.496 1.123 . . . . 0.0 109.312 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 44' ' ' CYS . . . . . 0.518 ' O ' ' HB3' ' A' ' 47' ' ' ALA . 34.8 t -61.99 -40.72 96.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.462 1.101 . . . . 0.0 108.272 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.0 -28.14 49.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 109.274 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -86.13 -23.53 26.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.322 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.518 ' HB3' ' O ' ' A' ' 44' ' ' CYS . . . -46.13 -58.89 3.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.254 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 13.9 t0 -169.01 43.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -131.78 20.8 4.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 108.295 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.526 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.2 OUTLIER -77.84 -50.1 1.96 Allowed Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.573 1.17 . . . . 0.0 110.298 -179.999 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.526 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -75.02 -23.04 14.15 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.48 1.779 . . . . 0.0 110.988 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 35.1 mt-30 -77.19 -51.33 11.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 110.282 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 13.4 t70 -58.06 -30.39 66.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 0.0 109.322 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.5 mtpt -69.87 -62.07 1.53 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.335 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.445 ' O ' ' HB3' ' A' ' 58' ' ' ALA . 16.5 t -44.93 -48.69 2.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 56' ' ' CYS . . . . . . . . . . . . . 37.7 t -58.24 -55.52 33.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 108.316 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.403 ' O ' ' N ' ' A' ' 61' ' ' MET . 0.1 OUTLIER -40.53 -49.99 2.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.476 1.11 . . . . 0.0 109.314 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.445 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -47.52 -63.58 1.01 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.278 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 16.5 t -42.87 -54.67 4.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.463 1.102 . . . . 0.0 108.295 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 5.5 mtt180 -57.92 -36.4 72.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.433 1.083 . . . . 0.0 110.315 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.444 ' N ' ' O ' ' A' ' 58' ' ' ALA . 2.2 ttp -71.82 -34.29 69.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 111.004 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 62' ' ' LYS . . . . . 0.402 ' O ' ' C ' ' A' ' 63' ' ' CYS . 0.0 OUTLIER -79.99 -55.57 4.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.314 179.991 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 63' ' ' CYS . . . . . 0.402 ' C ' ' O ' ' A' ' 62' ' ' LYS . 48.0 t -41.92 -50.46 4.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 108.258 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -47.26 -68.96 0.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 0.0 109.63 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 10.4 mtmm -53.83 -53.5 51.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 109.297 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 66' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 70' ' ' ALA . . . -44.56 -57.13 3.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 109.31 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 67' ' ' CYS . . . . . 0.738 ' HA ' HG21 ' A' ' 7' ' ' VAL . 8.5 t -48.9 -48.99 42.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 108.304 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 6.5 ttm180 -57.28 -45.33 84.18 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.455 1.097 . . . . 0.0 110.336 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -82.13 4.05 24.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.561 1.163 . . . . 0.0 109.308 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.454 ' HB3' HG21 ' A' ' 7' ' ' VAL . . . -99.93 -66.7 0.89 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.334 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 22.5 m120 -88.35 -54.96 3.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 32.0 m -71.04 61.81 0.28 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 108.329 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -93.26 -16.63 24.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.254 -179.924 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.4 t -106.27 -26.43 11.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 110.017 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -87.9 -2.85 58.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 110.31 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.8 m -150.31 92.36 4.02 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 108.297 -179.945 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 -164.21 0.22 Allowed 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.523 1.801 . . . . 0.0 111.003 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -40.25 -65.51 0.4 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.482 1.114 . . . . 0.0 109.271 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 55.7 m170 -114.34 103.55 11.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 109.59 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 80' ' ' GLU . . . . . 0.428 ' OE1' ' N ' ' A' ' 83' ' ' SER . 2.9 pp20? -90.25 -38.9 13.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.143 . . . . 0.0 110.329 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 81' ' ' HIS . . . . . 0.515 ' O ' ' C ' ' A' ' 82' ' ' LYS . 12.3 p-80 43.73 87.24 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.625 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.515 ' C ' ' O ' ' A' ' 81' ' ' HIS . 0.0 OUTLIER 30.89 80.13 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 0.0 109.315 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 83' ' ' SER . . . . . 0.428 ' N ' ' OE1' ' A' ' 80' ' ' GLU . 7.4 t -94.72 158.18 15.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.555 1.159 . . . . 0.0 110.029 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 24.7 t0 -81.15 -36.48 30.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 109.282 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -76.66 -25.01 53.27 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.456 1.098 . . . . 0.0 110.382 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 46.0 t -74.89 -69.35 0.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 108.343 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 83.7 mtt180 -42.0 -34.72 0.74 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 110.349 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 88' ' ' ALA . . . . . 0.412 ' O ' ' CB ' ' A' ' 91' ' ' LYS . . . -63.39 -53.18 56.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 5.8 t -56.79 -58.96 5.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.097 . . . . 0.0 108.274 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 35.9 mtp -47.71 -30.41 3.81 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 0.0 111.001 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 91' ' ' LYS . . . . . 0.412 ' CB ' ' O ' ' A' ' 88' ' ' ALA . 11.0 tttp -45.46 -53.51 8.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.572 1.17 . . . . 0.0 109.347 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.4 m -103.33 -57.71 2.0 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 110.419 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 7.6 m-80 -42.74 -44.63 4.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 93.7 m -115.43 68.92 0.72 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 108.301 179.951 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.873 HG12 ' H ' ' A' ' 9' ' ' CYS . 93.2 t . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.276 -0.639 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 60.5 m-20 63.92 18.36 11.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.873 ' H ' HG12 ' A' ' 7' ' ' VAL . 0.1 OUTLIER 42.66 67.07 0.66 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 108.31 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -102.47 -81.02 0.5 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 109.364 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -70.78 -6.92 60.6 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.449 1.093 . . . . 0.0 111.026 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 5.8 tp-100 -94.82 -31.71 13.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 0.772 . . . . 0.0 110.308 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 52.9 m -96.12 56.28 1.63 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 108.293 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 21.4 m -95.44 -30.36 13.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 110.366 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.586 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -74.06 -46.6 6.47 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 110.389 -179.992 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 16' ' ' PRO . . . . . 0.586 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.01 -21.61 15.67 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.479 1.778 . . . . 0.0 110.959 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 20.2 m -110.12 15.31 22.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 108.267 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.523 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.7 OUTLIER -71.52 -50.46 10.51 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.476 1.11 . . . . 0.0 110.321 -179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 19' ' ' PRO . . . . . 0.523 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -75.01 -33.62 4.43 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.504 1.791 . . . . 0.0 110.996 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.579 HD13 ' HA ' ' A' ' 53' ' ' ASP . 2.8 tp -61.08 -58.74 7.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.304 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 5.6 m -51.75 -54.95 22.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.391 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.31 -28.04 7.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.406 ' O ' ' SG ' ' A' ' 27' ' ' CYS . 1.8 t -68.53 -49.39 59.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 108.258 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.5 mtpm? -59.68 -49.88 76.02 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.534 1.146 . . . . 0.0 109.313 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.404 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.5 OUTLIER -55.02 -68.91 0.15 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 110.313 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 25' ' ' GLU . 5.6 tttt -40.03 -49.38 2.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.256 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 27' ' ' CYS . . . . . 0.406 ' SG ' ' O ' ' A' ' 23' ' ' CYS . 82.3 m -61.14 -51.74 67.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 108.301 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -48.8 -45.36 40.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 109.273 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 43.3 mm-40 -62.07 -57.73 10.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.432 1.083 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -57.33 -25.52 59.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.977 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 86.5 m -103.43 48.5 0.85 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.443 1.089 . . . . 0.0 108.296 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -86.69 -58.21 2.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 110.301 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 19.0 p -73.31 -26.06 60.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 110.365 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.6 m -46.51 126.79 8.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.963 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -60.1 -67.31 0.4 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 109.274 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -72.41 73.34 0.99 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.278 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 5.4 mtpt -57.41 -54.92 41.34 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -43.94 -62.46 1.12 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.346 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 61.9 m -52.98 -61.97 1.95 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 110.341 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 5.0 t -43.37 -59.28 2.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.1 . . . . 0.0 108.325 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 41' ' ' ARG . . . . . 0.444 ' O ' ' N ' ' A' ' 44' ' ' CYS . 8.3 mtm180 -49.6 -60.43 2.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.271 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 2.2 mtt180 -49.93 -34.53 20.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.277 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 43' ' ' ASN . . . . . 0.45 ' O ' ' N ' ' A' ' 46' ' ' LYS . 1.5 t-20 -63.57 -27.77 69.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.115 . . . . 0.0 109.312 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 44' ' ' CYS . . . . . 0.718 ' O ' ' HB3' ' A' ' 47' ' ' ALA . 44.1 t -43.04 -45.89 5.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 108.33 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.23 -45.29 91.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.127 . . . . 0.0 109.249 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 46' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 43' ' ' ASN . 18.1 mmtt -73.67 -7.15 50.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.278 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.718 ' HB3' ' O ' ' A' ' 44' ' ' CYS . . . -75.13 -61.44 1.89 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.28 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 179.97 40.06 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.267 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.44 ' SG ' ' SG ' ' A' ' 44' ' ' CYS . 1.6 m -123.73 27.71 7.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 108.319 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.554 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.3 OUTLIER -75.33 -48.41 4.18 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 110.257 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.554 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -74.98 -35.56 3.08 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.521 1.801 . . . . 0.0 110.987 -179.941 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 78.4 mt-30 -63.7 -50.62 68.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.283 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 53' ' ' ASP . . . . . 0.579 ' HA ' HD13 ' A' ' 20' ' ' LEU . 18.7 t0 -57.47 -35.4 70.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 54' ' ' LYS . . . . . 0.424 ' O ' ' N ' ' A' ' 57' ' ' ASP . 28.9 mttt -63.15 -61.65 2.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.947 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 71.1 t -43.9 -32.07 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.161 . . . . 0.0 109.292 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 56' ' ' CYS . . . . . 0.499 ' CB ' HD22 ' A' ' 20' ' ' LEU . 53.7 t -73.25 -49.95 24.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 108.295 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.424 ' N ' ' O ' ' A' ' 54' ' ' LYS . 41.6 t0 -53.27 -61.72 2.11 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.403 ' C ' ' O ' ' A' ' 57' ' ' ASP . . . -40.48 -48.01 2.72 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 47.8 t -54.21 -57.21 12.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 108.296 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 60' ' ' ARG . . . . . 0.4 ' HA ' ' CB ' ' A' ' 9' ' ' CYS . 48.4 mtt180 -56.79 -30.24 63.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.307 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.7 ttp -74.69 -40.02 61.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.455 1.097 . . . . 0.0 111.011 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -72.49 -40.56 66.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 63' ' ' CYS . . . . . 0.551 ' O ' ' HB3' ' A' ' 66' ' ' ALA . 0.1 OUTLIER -50.7 -46.57 58.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.464 1.102 . . . . 0.0 108.338 179.948 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 12.5 t-80 -49.71 -63.65 1.04 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.582 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 6.0 mtpt -58.05 -25.16 60.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 66' ' ' ALA . . . . . 0.551 ' HB3' ' O ' ' A' ' 63' ' ' CYS . . . -71.79 -54.6 9.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.293 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 38.5 t -65.14 -23.5 67.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 108.3 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -67.65 -31.93 72.27 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.45 1.094 . . . . 0.0 110.291 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -98.64 -40.09 8.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.14 . . . . 0.0 109.314 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -62.22 -93.56 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -40.92 -65.86 0.38 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.283 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 58.8 m -78.81 82.55 5.02 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 0.0 108.264 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -96.24 -12.1 25.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 2.9 m -115.45 -47.08 2.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 110.006 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 75' ' ' GLU . . . . . 0.419 ' N ' ' CD ' ' A' ' 75' ' ' GLU . 0.5 OUTLIER -64.23 -24.42 67.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 110.297 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 2.0 m -146.06 85.4 7.56 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 108.302 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -89.36 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.444 1.76 . . . . 0.0 110.964 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -149.37 45.27 0.97 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.314 -179.932 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -170.03 -171.3 1.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 109.589 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER 61.67 94.41 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 2.6 p80 -70.84 -30.23 66.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.584 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -134.03 87.79 2.4 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.567 1.167 . . . . 0.0 109.324 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.2 t -108.36 118.9 37.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 0.0 109.998 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 18.5 t70 -48.86 -61.14 2.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.449 1.093 . . . . 0.0 109.315 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 9.8 t -54.38 -38.77 66.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 0.0 110.407 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 44.4 t -62.05 -68.9 0.28 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 108.268 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 43.9 mtp85 -39.66 -38.02 0.58 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 0.0 110.313 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -74.52 -54.54 7.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.307 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 46.2 t -42.73 -45.1 4.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 108.331 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 90' ' ' MET . . . . . 0.504 ' HE3' ' CB ' ' A' ' 94' ' ' CYS . 24.3 mtp -67.58 -59.45 3.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.942 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 10.1 ttpt -47.55 -30.68 3.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 24.8 m -63.1 -58.04 8.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.389 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 93' ' ' ASN . . . . . 0.441 ' O ' ' N ' ' A' ' 95' ' ' LYS . 6.6 m-80 -117.7 -61.98 1.62 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 94' ' ' CYS . . . . . 0.504 ' CB ' ' HE3' ' A' ' 90' ' ' MET . 3.7 m -69.12 70.54 0.23 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 0.0 108.297 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 95' ' ' LYS . . . . . 0.441 ' N ' ' O ' ' A' ' 93' ' ' ASN . 40.0 tttt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 0.0 109.291 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.418 HG12 ' SG ' ' A' ' 67' ' ' CYS . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 64.0 t0 -109.02 87.0 2.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.246 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 23.1 m -45.17 -52.57 9.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 108.26 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.34 -51.91 6.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.282 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -69.98 -40.5 73.47 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.503 1.127 . . . . 0.0 111.005 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.4 ' O ' ' SG ' ' A' ' 13' ' ' CYS . 0.6 OUTLIER -77.19 55.45 1.18 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 0.755 . . . . 0.0 110.281 -179.95 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 0.4 ' SG ' ' O ' ' A' ' 12' ' ' GLN . 59.3 m -159.24 66.97 0.41 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 108.321 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.419 ' N ' ' HD2' ' A' ' 16' ' ' PRO . 3.4 m -112.04 -48.38 3.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.372 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.588 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -63.68 -45.99 82.58 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.454 1.096 . . . . 0.0 110.347 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 16' ' ' PRO . . . . . 0.588 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -74.95 -18.05 19.17 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.465 1.771 . . . . 0.0 110.992 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 60.7 m -118.79 29.38 7.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 108.298 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.484 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 1.5 mt-10 -76.62 -56.08 1.48 Allowed Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.149 . . . . 0.0 110.271 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 19' ' ' PRO . . . . . 0.484 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.95 -35.57 3.11 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.493 1.786 . . . . 0.0 111.045 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.741 HD22 ' O ' ' A' ' 20' ' ' LEU . 0.1 OUTLIER -60.24 -54.46 45.47 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.456 1.097 . . . . 0.0 109.278 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.711 ' N ' HD13 ' A' ' 20' ' ' LEU . 7.9 m -58.67 -51.05 71.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 110.369 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.85 -46.79 51.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.093 . . . . 0.0 109.288 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -42.75 -58.69 2.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 108.315 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 10.1 mtpt -57.64 -51.71 68.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.305 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.494 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -49.92 -65.38 0.57 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.095 . . . . 0.0 110.307 179.973 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 25' ' ' GLU . 1.6 tttt -39.56 -54.1 2.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 109.271 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 68.7 m -57.01 -53.45 57.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 108.301 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.494 ' HB3' ' O ' ' A' ' 25' ' ' GLU . . . -40.03 -56.31 1.88 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.258 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 24.6 mm-40 -57.16 -50.87 71.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 110.3 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.57 -27.0 35.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 0.0 109.972 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.8 m -107.88 57.44 0.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 108.319 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -74.17 -50.38 19.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 110.266 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 21.1 p -124.75 57.41 1.27 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 110.371 -179.949 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -100.07 155.39 17.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 0.0 110.034 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -57.81 -66.19 0.51 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.347 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -100.2 90.37 4.33 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.296 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 36.9 mtpt -77.78 -58.22 3.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 109.34 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -45.76 -39.66 8.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 109.31 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 86.6 m -73.68 -59.08 2.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 110.406 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 1.5 t -41.97 -60.87 1.27 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 108.287 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 30.1 mtm180 -42.42 -41.5 2.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.102 . . . . 0.0 110.342 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -72.83 -52.08 16.3 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.141 . . . . 0.0 110.331 179.946 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 43' ' ' ASN . . . . . 0.451 ' O ' ' N ' ' A' ' 46' ' ' LYS . 12.2 m-20 -48.12 -39.33 20.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.269 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 44' ' ' CYS . . . . . 0.463 ' HA ' ' CB ' ' A' ' 47' ' ' ALA . 49.3 t -43.55 -41.12 4.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 108.3 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -51.02 -46.6 61.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.288 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 46' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 43' ' ' ASN . 12.1 mmtt -82.79 -29.85 29.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 109.343 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.463 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -45.61 -58.39 3.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 109.281 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 6.6 t0 -173.58 58.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.137 . . . . 0.0 109.299 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -154.83 37.82 0.41 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.473 1.108 . . . . 0.0 108.315 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.558 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.3 OUTLIER -77.84 -47.81 2.24 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 110.318 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.558 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -74.97 -39.9 1.08 Allowed 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.505 1.792 . . . . 0.0 110.978 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 64.4 mt-30 -59.52 -51.93 67.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 110.322 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 10.1 t70 -55.16 -39.06 69.09 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 109.282 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 20.7 mttt -63.34 -62.79 1.45 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.344 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.771 ' O ' ' HB3' ' A' ' 58' ' ' ALA . 34.2 t -41.7 -51.01 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 109.283 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 56' ' ' CYS . . . . . 0.45 ' O ' ' N ' ' A' ' 59' ' ' CYS . 47.5 t -48.18 -65.84 0.5 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 108.311 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 47.3 t0 -42.35 -43.34 3.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.149 . . . . 0.0 109.324 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.771 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -47.88 -44.69 29.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.45 ' N ' ' O ' ' A' ' 56' ' ' CYS . 41.7 t -53.69 -60.95 2.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 0.0 108.314 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 60' ' ' ARG . . . . . 0.477 ' CZ ' ' HB3' ' A' ' 60' ' ' ARG . 16.5 mtp-105 -53.11 -32.17 45.96 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 110.313 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 2.3 ttp -73.19 -55.57 6.27 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 111.034 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 62' ' ' LYS . . . . . 0.406 ' O ' ' N ' ' A' ' 66' ' ' ALA . 0.2 OUTLIER -61.94 -51.29 68.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.266 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 63' ' ' CYS . . . . . 0.531 ' O ' ' HB3' ' A' ' 66' ' ' ALA . 41.8 t -45.54 -57.28 4.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 108.272 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 11.5 t-80 -43.06 -60.28 1.7 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.533 1.146 . . . . 0.0 109.584 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -59.67 -31.36 69.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 66' ' ' ALA . . . . . 0.531 ' HB3' ' O ' ' A' ' 63' ' ' CYS . . . -65.93 -58.85 4.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.128 . . . . 0.0 109.31 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 67' ' ' CYS . . . . . 0.783 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 41.9 t -56.3 -47.81 77.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 108.316 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 68' ' ' ARG . . . . . 0.403 ' O ' ' C ' ' A' ' 72' ' ' CYS . 0.0 OUTLIER -51.28 -59.15 4.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.105 . . . . 0.0 110.328 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -61.78 -14.98 37.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.783 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -74.8 -75.35 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.262 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 48.4 m-80 -83.37 -62.08 1.68 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.13 . . . . 0.0 109.255 -179.936 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 72' ' ' CYS . . . . . 0.403 ' C ' ' O ' ' A' ' 68' ' ' ARG . 2.5 m -71.86 66.78 0.58 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 108.28 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -85.05 -46.07 11.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 0.0 109.276 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 67.8 m -91.86 -36.27 13.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 109.972 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 19.2 mp0 -49.6 -30.52 8.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 110.305 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -102.63 107.29 53.6 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 108.254 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 164.27 33.66 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.519 1.8 . . . . 0.0 111.021 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 39.6 tptt -86.37 71.82 10.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 23.6 t-160 -175.67 -63.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.609 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.3 mt-10 -63.86 -174.82 0.11 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 110.316 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 9.3 p-80 -127.45 -59.55 1.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 109.537 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -126.77 80.77 1.96 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 109.3 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 6.0 p -82.76 132.54 35.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 110.015 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 99.8 m-20 -41.46 -57.43 2.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.12 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 85' ' ' THR . . . . . 0.419 HG23 ' N ' ' A' ' 86' ' ' CYS . 11.8 t -43.01 -48.54 6.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 110.416 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.419 ' N ' HG23 ' A' ' 85' ' ' THR . 1.8 t -64.82 -52.18 58.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 108.274 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 87' ' ' ARG . . . . . 0.464 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 15.3 mtp-105 -53.09 -36.31 60.56 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 110.293 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -69.83 -29.49 66.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.27 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -76.7 -57.76 3.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 108.286 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 90' ' ' MET . . . . . 0.438 ' HG3' ' N ' ' A' ' 91' ' ' LYS . 1.8 ppp? -61.29 -22.93 65.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.988 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 91' ' ' LYS . . . . . 0.438 ' N ' ' HG3' ' A' ' 90' ' ' MET . 33.2 tttt -59.25 -40.71 86.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 3.9 m -99.25 -58.82 1.85 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 110.388 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 10.6 m-80 -51.58 -56.16 15.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 0.0 109.312 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 39.5 m -91.14 -133.5 0.12 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 108.283 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.236 -179.92 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.441 HG12 ' N ' ' A' ' 8' ' ' ASP . 76.9 t . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' ASP . . . . . 0.441 ' N ' HG12 ' A' ' 7' ' ' VAL . 8.4 p-10 -140.16 148.85 42.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.443 ' O ' ' N ' ' A' ' 11' ' ' GLY . 6.8 m -99.38 -153.4 0.44 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 108.338 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 8.2 tttt 62.39 -81.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.325 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' GLY . . . . . 0.443 ' N ' ' O ' ' A' ' 9' ' ' CYS . . . -61.42 -26.51 66.44 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.495 1.122 . . . . 0.0 110.969 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -93.13 53.79 2.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 0.79 . . . . 0.0 110.262 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 59.0 m -158.73 60.86 0.43 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.456 1.098 . . . . 0.0 108.281 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.446 ' O ' ' N ' ' A' ' 18' ' ' GLU . 2.5 m -99.44 -48.13 4.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 110.375 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.579 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -58.41 -46.82 99.6 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.416 180.0 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 16' ' ' PRO . . . . . 0.579 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.01 -10.93 21.42 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.56 1.821 . . . . 0.0 110.957 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 55.7 m -123.42 26.41 7.89 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.115 . . . . 0.0 108.309 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.508 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 2.0 mt-10 -75.34 -57.53 1.66 Allowed Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 110.348 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' PRO . . . . . 0.508 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.5 Cg_endo -74.95 -28.48 9.21 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.469 1.773 . . . . 0.0 111.05 179.936 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.737 HD22 ' O ' ' A' ' 20' ' ' LEU . 0.1 OUTLIER -68.06 -56.62 8.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 0.0 109.335 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.624 ' N ' HD13 ' A' ' 20' ' ' LEU . 17.0 m -53.77 -50.36 66.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.145 . . . . 0.0 110.343 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.14 -44.36 61.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 109.318 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -56.62 -46.05 81.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.135 . . . . 0.0 108.306 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -62.95 -48.09 80.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.336 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.402 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -53.43 -66.37 0.4 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 110.242 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.2 OUTLIER -39.49 -43.21 1.23 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 109.311 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 27' ' ' CYS . . . . . 0.438 ' O ' ' N ' ' A' ' 30' ' ' SER . 74.5 m -63.38 -59.94 4.02 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 108.321 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -41.46 -55.95 2.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 109.31 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 9.5 mm-40 -52.83 -38.84 61.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 110.292 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 30' ' ' SER . . . . . 0.438 ' N ' ' O ' ' A' ' 27' ' ' CYS . 0.3 OUTLIER -90.34 20.31 4.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 110.001 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 19.8 m -148.02 39.71 0.94 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 108.26 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 32' ' ' GLU . . . . . 0.636 ' O ' HG22 ' A' ' 33' ' ' THR . 5.3 mt-10 -105.1 115.5 30.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.135 . . . . 0.0 110.295 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 33' ' ' THR . . . . . 0.636 HG22 ' O ' ' A' ' 32' ' ' GLU . 0.6 OUTLIER 86.47 -22.61 0.16 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 110.394 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -48.53 150.45 1.36 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 110.012 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.62 -63.22 0.74 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.278 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -110.28 93.2 4.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 109.325 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.5 mtpt -73.41 -55.64 6.1 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.303 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.58 -62.18 1.81 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.284 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 32.0 m -47.76 -51.15 23.3 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.533 1.146 . . . . 0.0 110.394 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 41.3 t -43.65 -66.99 0.31 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 108.288 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 72.0 mtp180 -48.72 -52.46 23.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 110.349 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.6 mpt_? -45.65 -63.01 1.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 110.282 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 4.7 t-20 -62.44 -23.27 66.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 109.291 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 5.5 t -72.95 -24.84 60.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 108.293 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.2 ttpm? -68.15 -30.22 69.3 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.507 1.13 . . . . 0.0 109.296 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 46' ' ' LYS . . . . . 0.443 ' HD3' ' CG ' ' A' ' 50' ' ' GLU . 2.9 mmtp -91.74 -20.92 21.03 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -52.09 -57.52 9.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -163.09 51.74 0.17 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.337 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.7 m -154.78 32.96 0.4 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.14 . . . . 0.0 108.278 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.552 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 1.3 mt-10 -77.76 -48.8 2.17 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.127 . . . . 0.0 110.247 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.859 ' O ' HG23 ' A' ' 55' ' ' VAL . 18.3 Cg_endo -75.01 -31.59 6.06 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.496 1.787 . . . . 0.0 110.945 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 51.2 mt-30 -68.27 -54.33 18.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 110.329 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 27.6 t0 -52.84 -29.53 28.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.328 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 8.3 mttt -73.92 -61.11 1.96 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.274 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.859 HG23 ' O ' ' A' ' 51' ' ' PRO . 61.7 t -41.25 -44.67 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 56' ' ' CYS . . . . . 0.471 ' SG ' HD12 ' A' ' 20' ' ' LEU . 17.9 t -57.54 -67.1 0.36 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 108.291 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 7.2 t70 -43.24 -49.56 6.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.265 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.447 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -44.13 -41.0 5.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.278 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.438 ' N ' ' O ' ' A' ' 56' ' ' CYS . 35.8 t -56.86 -62.56 1.66 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 108.275 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 95.7 mtt180 -52.65 -23.08 5.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.293 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -86.03 -34.65 20.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 110.996 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 62' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 58' ' ' ALA . 0.0 OUTLIER -77.48 -54.23 6.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 109.306 -179.975 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 63' ' ' CYS . . . . . 0.45 ' O ' ' CB ' ' A' ' 67' ' ' CYS . 41.5 t -41.19 -38.17 1.05 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 108.363 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 32.3 t-80 -58.27 -59.46 5.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.434 1.083 . . . . 0.0 109.593 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 7.8 mttt -65.11 -51.71 59.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.266 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 66' ' ' ALA . . . . . 0.405 ' O ' ' N ' ' A' ' 70' ' ' ALA . . . -51.26 -59.49 4.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 67' ' ' CYS . . . . . 0.523 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 21.4 t -53.55 -45.25 69.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 108.275 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 68' ' ' ARG . . . . . 0.436 ' CZ ' ' HB3' ' A' ' 76' ' ' CYS . 0.6 OUTLIER -57.25 -45.25 84.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 110.32 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -76.61 -13.6 60.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.304 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.523 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -74.63 -67.04 0.67 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 0.0 109.342 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 10.6 m-80 -88.11 -68.24 0.77 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.122 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 72' ' ' CYS . . . . . 0.404 ' O ' ' HB2' ' A' ' 73' ' ' ALA . 61.7 m -58.81 169.19 1.03 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 108.33 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 73' ' ' ALA . . . . . 0.404 ' HB2' ' O ' ' A' ' 72' ' ' CYS . . . -179.53 -50.79 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.309 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.96 -42.79 18.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.557 1.16 . . . . 0.0 110.029 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 1.3 mp0 -62.02 -21.79 65.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 110.267 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 76' ' ' CYS . . . . . 0.436 ' HB3' ' CZ ' ' A' ' 68' ' ' ARG . 1.8 m -125.04 100.8 32.83 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 108.285 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -170.4 0.78 Allowed 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.444 1.76 . . . . 0.0 110.985 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -63.09 -60.11 3.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 109.313 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -70.45 -172.46 0.6 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.654 179.948 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 68.95 147.74 0.06 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 110.296 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 16.7 p-80 -103.36 -44.54 5.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 109.597 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.411 ' CD ' ' HD2' ' A' ' 87' ' ' ARG . 0.0 OUTLIER -152.56 104.68 2.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 1.106 . . . . 0.0 109.314 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -93.73 166.56 12.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 110.027 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 4.0 t70 -70.46 -40.29 73.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 109.336 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 1.2 t -73.85 -19.05 60.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.451 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 89' ' ' CYS . 49.1 t -83.27 -69.72 0.61 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.135 . . . . 0.0 108.316 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 87' ' ' ARG . . . . . 0.476 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 16.2 mtp-105 -43.16 -28.75 0.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.292 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -74.03 -47.22 38.38 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 109.32 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 89' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 86' ' ' CYS . 1.7 t -58.8 -61.06 2.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.53 1.144 . . . . 0.0 108.267 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 90' ' ' MET . . . . . 0.447 ' O ' ' N ' ' A' ' 95' ' ' LYS . 2.4 ppp? -53.79 -21.69 7.91 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 91' ' ' LYS . . . . . 0.441 ' N ' ' HG3' ' A' ' 90' ' ' MET . 5.0 ttpt -53.1 -54.3 37.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.103 . . . . 0.0 109.33 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 3.3 m -97.97 -58.33 2.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 0.0 110.403 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -43.63 -56.32 3.8 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.112 . . . . 0.0 109.311 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 47.2 t -92.19 -109.24 0.1 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 108.281 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 95' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 90' ' ' MET . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.154 . . . . 0.0 109.254 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 43.2 t . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -95.47 21.61 7.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 1.055 ' SG ' ' SG ' ' A' ' 13' ' ' CYS . 0.7 OUTLIER 61.85 62.99 1.18 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 108.352 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 4.3 mtpt -89.25 -85.7 0.2 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.257 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -64.31 -10.92 44.5 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.548 1.155 . . . . 0.0 110.976 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.7 mm100 -89.34 -12.54 40.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 0.798 . . . . 0.0 110.33 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 1.055 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 60.8 m -113.44 68.51 0.68 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 108.319 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 3.2 m -115.55 -43.29 3.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.088 . . . . 0.0 110.394 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.586 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -75.55 -46.37 4.26 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.122 . . . . 0.0 110.397 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 16' ' ' PRO . . . . . 0.586 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.4 Cg_endo -74.96 -12.27 21.58 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.516 1.798 . . . . 0.0 111.014 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 85.1 m -124.27 19.49 8.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 108.327 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.485 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.0 OUTLIER -69.96 -56.07 7.83 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 110.313 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 19' ' ' PRO . . . . . 0.485 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -75.05 -22.58 14.57 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.486 1.782 . . . . 0.0 110.998 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.96 HD22 ' O ' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -75.29 -43.22 52.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.274 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 5.8 m -64.67 -42.97 95.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 0.0 110.411 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.28 -37.81 67.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.238 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.4 ' O ' ' SG ' ' A' ' 27' ' ' CYS . 0.1 OUTLIER -57.88 -68.86 0.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 108.32 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 3.1 mtpt -42.11 -50.19 4.76 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 109.301 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -52.66 -68.54 0.16 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 110.257 -179.952 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.81 -39.27 0.77 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 109.305 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 27' ' ' CYS . . . . . 0.429 ' O ' ' N ' ' A' ' 31' ' ' CYS . 16.0 m -64.91 -61.6 2.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 108.304 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -40.98 -48.66 3.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.314 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 43.1 mm-40 -61.17 -44.8 96.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.14 . . . . 0.0 110.267 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 30' ' ' SER . . . . . 0.403 ' N ' ' O ' ' A' ' 27' ' ' CYS . 0.2 OUTLIER -91.96 24.85 3.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.56 1.163 . . . . 0.0 110.021 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 27' ' ' CYS . 56.4 m -159.1 42.57 0.23 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.151 . . . . 0.0 108.291 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -86.63 -57.57 2.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.311 179.947 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 42.8 p -67.05 -27.59 67.51 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 110.432 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -48.62 113.69 0.82 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 1.118 . . . . 0.0 109.99 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.29 -60.46 1.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 179.942 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -85.64 89.27 7.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 12.5 mtpt -68.77 -62.05 1.55 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.1 -54.43 3.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 39' ' ' THR . . . . . 0.404 ' O ' ' C ' ' A' ' 40' ' ' CYS . 46.0 m -55.6 -59.54 4.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 110.392 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.404 ' C ' ' O ' ' A' ' 39' ' ' THR . 2.8 t -41.05 -53.74 2.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 108.241 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 41' ' ' ARG . . . . . 0.408 ' O ' ' N ' ' A' ' 44' ' ' CYS . 4.1 mtt180 -62.19 -57.62 10.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 110.297 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.4 -48.7 1.96 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 110.288 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 1.7 m-80 -71.07 -42.28 69.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.322 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 44' ' ' CYS . . . . . 0.596 ' O ' ' HB3' ' A' ' 47' ' ' ALA . 34.5 t -53.88 -33.54 56.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 108.324 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -62.74 -40.75 98.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.322 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 2.7 tppp? -75.56 -23.07 56.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.596 ' HB3' ' O ' ' A' ' 44' ' ' CYS . . . -48.37 -60.72 2.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 109.255 -179.947 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 15.4 t0 -165.47 53.95 0.11 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.562 1.164 . . . . 0.0 109.328 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 7.4 m -142.36 24.57 1.93 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.146 . . . . 0.0 108.278 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.568 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 8.4 mm-40 -67.12 -47.68 50.8 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 110.269 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.836 ' O ' HG23 ' A' ' 55' ' ' VAL . 18.3 Cg_endo -74.98 -22.95 14.31 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.422 1.748 . . . . 0.0 111.007 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 45.3 mt-30 -80.25 -58.87 2.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 110.281 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 3.2 t70 -51.98 -31.66 30.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 54' ' ' LYS . . . . . 0.429 ' C ' ' N ' ' A' ' 56' ' ' CYS . 7.3 mtpt -71.91 -67.12 0.56 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.425 1.078 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.836 HG23 ' O ' ' A' ' 51' ' ' PRO . 69.7 t -39.01 -31.42 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 56' ' ' CYS . . . . . 0.624 ' SG ' HD12 ' A' ' 20' ' ' LEU . 6.8 t -67.71 -65.66 0.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 0.0 108.303 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.418 ' C ' ' O ' ' A' ' 56' ' ' CYS . 53.6 t0 -39.29 -51.5 2.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -44.83 -52.11 8.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.638 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 40.7 t -49.34 -61.77 1.91 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 108.284 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 27.3 mtt180 -53.5 -39.44 64.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 110.265 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -65.28 -40.9 94.47 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.494 1.121 . . . . 0.0 110.974 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.14 -40.32 71.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 63' ' ' CYS . . . . . 0.543 ' HA ' ' HB3' ' A' ' 66' ' ' ALA . 0.5 OUTLIER -56.41 -45.12 80.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 108.289 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -44.37 -55.78 4.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.578 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 10.5 mttt -70.21 -39.23 75.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.473 1.108 . . . . 0.0 109.236 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 66' ' ' ALA . . . . . 0.543 ' HB3' ' HA ' ' A' ' 63' ' ' CYS . . . -53.82 -52.09 61.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.353 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 67' ' ' CYS . . . . . 0.578 ' HA ' ' HB3' ' A' ' 70' ' ' ALA . 48.6 t -58.07 -51.29 70.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 108.331 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -45.9 -35.08 4.29 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.446 1.091 . . . . 0.0 110.286 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -90.5 -26.13 19.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.578 ' HB3' ' HA ' ' A' ' 67' ' ' CYS . . . -78.92 -77.16 0.18 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.338 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -60.15 -73.36 0.09 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.553 1.158 . . . . 0.0 109.26 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 62.9 m -73.76 167.83 20.62 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.469 1.105 . . . . 0.0 108.266 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -172.67 -43.72 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.115 . . . . 0.0 109.26 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 8.2 t -88.95 -43.21 11.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.134 . . . . 0.0 109.996 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -57.51 -35.44 70.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 110.307 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 18.1 m -116.01 102.4 53.87 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 108.275 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -174.03 1.79 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.502 1.791 . . . . 0.0 111.037 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.78 -74.44 0.08 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.285 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 79' ' ' HIS . . . . . 0.436 ' O ' ' CB ' ' A' ' 80' ' ' GLU . 0.0 OUTLIER -61.85 -82.99 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.593 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 80' ' ' GLU . . . . . 0.436 ' CB ' ' O ' ' A' ' 79' ' ' HIS . 0.3 OUTLIER 81.95 147.83 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.275 179.983 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 56.7 m-70 -139.54 63.13 1.5 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.483 1.114 . . . . 0.0 109.573 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 57.11 57.24 4.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -77.9 131.55 37.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.153 . . . . 0.0 110.032 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 53.1 m-20 -58.63 -58.53 8.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.322 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 6.3 t -39.33 -44.94 1.37 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 110.393 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.418 ' C ' ' N ' ' A' ' 88' ' ' ALA . 51.9 t -64.36 -65.88 0.62 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 108.296 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 29.7 mtp85 -39.86 -30.05 0.08 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 110.321 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 88' ' ' ALA . . . . . 0.418 ' N ' ' C ' ' A' ' 86' ' ' CYS . . . -83.4 -59.11 2.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.271 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 17.3 t -42.39 -37.2 1.49 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 0.0 108.301 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 8.6 mtp -70.62 -62.73 1.28 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.999 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 10.0 tttt -51.48 -28.87 14.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.302 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 60.4 m -56.9 -57.99 10.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.414 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -126.33 -58.73 1.34 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.434 1.084 . . . . 0.0 109.313 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 29.2 m -70.3 71.24 0.43 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 108.321 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 6.1 tttt . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 -179.999 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.0 t . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 25.0 p-10 -122.71 151.43 41.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 109.345 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -79.85 56.81 2.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 108.252 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 1.4 tttp -98.1 -81.44 0.44 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.29 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -68.29 -7.63 52.45 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.496 1.122 . . . . 0.0 111.025 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.7 mm100 -95.17 -23.19 17.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 0.749 . . . . 0.0 110.265 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 87.1 m -101.7 71.71 1.33 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 108.317 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.8 m -112.68 -39.25 4.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.566 1.166 . . . . 0.0 110.43 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.591 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -75.75 -45.61 4.09 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 110.414 179.985 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 16' ' ' PRO . . . . . 0.591 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.01 -14.5 21.09 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.524 1.802 . . . . 0.0 111.01 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 80.8 m -121.78 20.28 10.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 108.298 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.478 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.0 OUTLIER -69.64 -56.16 8.28 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 110.308 -179.959 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 19' ' ' PRO . . . . . 0.478 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -74.99 -27.34 10.11 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.489 1.784 . . . . 0.0 110.995 179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.713 HD13 ' N ' ' A' ' 21' ' ' THR . 0.1 OUTLIER -68.6 -58.11 4.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.713 ' N ' HD13 ' A' ' 20' ' ' LEU . 10.8 m -52.33 -51.5 58.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 110.406 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.94 -40.35 43.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.302 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -65.91 -51.58 57.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 108.252 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -56.97 -46.26 82.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.407 1.067 . . . . 0.0 109.305 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -56.52 -68.1 0.25 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 110.271 -179.972 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.61 -38.37 0.6 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.526 1.141 . . . . 0.0 109.244 -179.962 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 89.3 m -68.43 -60.74 2.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 108.264 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -42.22 -51.85 4.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 18.2 mm-40 -52.24 -53.2 46.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.454 1.096 . . . . 0.0 110.276 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.15 -30.6 70.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.451 1.094 . . . . 0.0 110.012 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 73.8 m -97.12 46.09 1.04 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 108.285 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -69.48 -71.35 0.23 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 110.286 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 2.1 p -95.05 52.87 1.49 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.143 . . . . 0.0 110.43 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 2.4 p -99.78 125.39 45.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.034 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -53.11 -54.15 39.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 11.6 m-20 -104.75 61.1 0.7 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.284 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -42.15 -51.35 4.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.117 . . . . 0.0 109.293 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -43.76 -64.91 0.57 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.346 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 42.8 m -57.36 -51.4 69.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 110.407 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 51.4 t -43.23 -65.32 0.5 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 108.316 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 41' ' ' ARG . . . . . 0.414 ' O ' ' N ' ' A' ' 45' ' ' LYS . 34.1 mtp180 -54.6 -48.13 72.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 110.347 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -45.91 -50.71 14.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 110.355 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 4.0 t-20 -61.93 -45.56 93.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.152 . . . . 0.0 109.3 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 44' ' ' CYS . . . . . 0.418 ' O ' ' HB3' ' A' ' 47' ' ' ALA . 18.9 t -60.62 -31.88 71.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 108.296 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 45' ' ' LYS . . . . . 0.414 ' N ' ' O ' ' A' ' 41' ' ' ARG . 0.0 OUTLIER -64.96 -26.12 68.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -88.88 -22.02 23.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.31 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.418 ' HB3' ' O ' ' A' ' 44' ' ' CYS . . . -47.26 -61.01 2.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 179.947 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -164.95 42.03 0.08 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -136.62 26.87 3.08 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.534 1.146 . . . . 0.0 108.343 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.522 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.3 OUTLIER -78.02 -49.72 1.93 Allowed Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 0.0 110.283 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.545 ' O ' HG23 ' A' ' 55' ' ' VAL . 18.2 Cg_endo -75.05 -29.65 7.92 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.444 1.76 . . . . 0.0 111.014 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 51.9 mt-30 -69.74 -52.45 25.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 110.281 179.94 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -55.15 -27.04 42.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.294 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 54' ' ' LYS . . . . . 0.409 ' C ' ' N ' ' A' ' 56' ' ' CYS . 7.1 mttt -74.7 -64.32 1.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 0.0 109.304 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.545 HG23 ' O ' ' A' ' 51' ' ' PRO . 81.4 t -40.27 -32.27 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.265 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 56' ' ' CYS . . . . . 0.409 ' N ' ' C ' ' A' ' 54' ' ' LYS . 9.8 t -67.75 -58.65 4.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 108.277 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 58.1 t0 -42.67 -55.83 3.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 109.336 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.552 ' HB1' ' HE2' ' A' ' 62' ' ' LYS . . . -41.02 -55.46 2.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.276 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 43.0 t -48.32 -52.04 23.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 108.338 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 50.0 mtt180 -61.79 -36.81 82.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 110.259 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.9 ttp -68.44 -42.13 79.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 110.97 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 62' ' ' LYS . . . . . 0.552 ' HE2' ' HB1' ' A' ' 58' ' ' ALA . 0.0 OUTLIER -71.32 -42.8 68.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.455 1.097 . . . . 0.0 109.283 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 63' ' ' CYS . . . . . 0.611 ' O ' ' HB3' ' A' ' 66' ' ' ALA . 0.5 OUTLIER -52.81 -58.89 5.4 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.108 . . . . 0.0 108.294 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 10.8 t60 -39.97 -66.77 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.589 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.72 -34.49 52.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.264 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 66' ' ' ALA . . . . . 0.611 ' HB3' ' O ' ' A' ' 63' ' ' CYS . . . -63.99 -51.67 63.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 67' ' ' CYS . . . . . 0.428 ' HA ' ' HB3' ' A' ' 70' ' ' ALA . 0.4 OUTLIER -53.87 -42.07 68.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 108.311 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 68' ' ' ARG . . . . . 0.401 ' O ' ' C ' ' A' ' 72' ' ' CYS . 3.3 tmm_? -56.94 -47.73 79.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 110.286 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -81.39 3.67 23.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.299 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.428 ' HB3' ' HA ' ' A' ' 67' ' ' CYS . . . -101.88 -57.58 2.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 109.302 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 26.3 m-80 -96.77 -57.82 2.2 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 0.0 109.366 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 72' ' ' CYS . . . . . 0.401 ' C ' ' O ' ' A' ' 68' ' ' ARG . 22.1 m -72.88 61.02 0.54 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 108.296 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -86.21 -44.75 11.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 109.332 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 74' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 75' ' ' GLU . 4.0 m -69.86 -57.59 4.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 110.016 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 75' ' ' GLU . . . . . 0.4 ' C ' ' O ' ' A' ' 74' ' ' SER . 22.8 mp0 -38.0 -75.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.161 . . . . 0.0 110.319 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -59.38 110.45 2.73 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 108.289 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -79.22 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.541 1.811 . . . . 0.0 110.997 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -163.65 147.84 10.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 109.333 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 43.68 81.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.611 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -174.41 83.31 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 110.306 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 10.0 m80 -42.44 -53.16 4.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.613 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 8.0 mtmt -129.22 123.56 32.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.163 . . . . 0.0 109.33 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -118.11 144.82 45.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.03 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 32.8 t0 -48.74 -63.86 0.97 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 0.0 109.264 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 85' ' ' THR . . . . . 0.465 ' CG2' ' N ' ' A' ' 86' ' ' CYS . 8.0 t -58.26 -50.91 71.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 110.415 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 86' ' ' CYS . . . . . 0.465 ' N ' ' CG2' ' A' ' 85' ' ' THR . 1.8 t -49.41 -65.64 0.53 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 108.272 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 20.2 mtp180 -38.56 -49.48 1.52 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 110.288 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 88' ' ' ALA . . . . . 0.453 ' HB3' ' O ' ' A' ' 85' ' ' THR . . . -53.42 -49.16 67.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 89' ' ' CYS . . . . . 0.437 ' N ' ' O ' ' A' ' 86' ' ' CYS . 6.2 t -61.95 -56.36 20.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 108.288 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 59.7 mtp -52.91 -25.22 11.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 110.998 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 9.2 tttt -50.79 -51.34 51.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.326 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 4.1 m -103.24 -58.5 1.86 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.339 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 10.4 m-80 -40.42 -46.76 2.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 77.9 m -110.64 77.07 1.02 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 0.0 108.31 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 4.4 tttt . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.425 1.078 . . . . 0.0 109.268 179.991 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 74.0 t . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.292 -0.632 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 20.6 m-20 49.82 -176.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 6.5 m -153.1 -47.98 0.1 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 108.283 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.66 -45.69 39.07 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -72.07 -46.26 36.76 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.455 1.097 . . . . 0.0 111.027 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.406 ' O ' ' SG ' ' A' ' 13' ' ' CYS . 9.9 mm-40 -72.63 57.93 0.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 0.747 . . . . 0.0 110.316 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 0.406 ' SG ' ' O ' ' A' ' 12' ' ' GLN . 44.7 m -160.43 63.61 0.32 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 108.269 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.445 ' O ' ' N ' ' A' ' 18' ' ' GLU . 2.0 m -110.11 -49.7 3.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 110.422 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.585 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -60.68 -46.37 97.11 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 110.405 179.963 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 16' ' ' PRO . . . . . 0.585 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -74.99 -16.01 20.46 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.52 1.8 . . . . 0.0 111.01 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 60.2 m -119.91 28.74 7.92 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 108.29 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.506 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.4 OUTLIER -74.7 -57.19 2.02 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 110.291 179.97 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 19' ' ' PRO . . . . . 0.506 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -75.01 -34.49 3.77 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.475 1.776 . . . . 0.0 111.014 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.863 HD22 ' O ' ' A' ' 20' ' ' LEU . 0.1 OUTLIER -61.18 -53.2 59.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.269 -179.998 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 13.0 m -59.0 -56.89 16.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.366 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.69 -37.95 30.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 109.264 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 9.8 t -60.97 -56.62 18.98 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.511 1.132 . . . . 0.0 108.312 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 26.6 mtpt -53.99 -49.18 69.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 109.301 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -52.92 -66.9 0.3 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.295 179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.54 -44.59 1.46 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 109.298 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 1.7 m -59.63 -56.11 25.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.443 1.09 . . . . 0.0 108.273 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -40.57 -52.3 2.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.31 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 39.4 mm-40 -55.44 -45.43 76.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.334 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -72.67 -11.34 60.59 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.084 . . . . 0.0 110.023 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 87.5 m -120.41 54.21 1.06 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 108.289 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -103.08 -55.89 2.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.434 1.084 . . . . 0.0 110.256 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 74.8 p -70.72 -24.74 62.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.373 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.27 135.53 32.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.509 1.131 . . . . 0.0 110.015 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -53.79 -61.0 2.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.097 . . . . 0.0 109.291 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -93.66 88.12 5.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 109.298 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 mppt? -63.29 -58.34 7.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.54 -69.61 0.13 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 30.7 m -45.84 -53.62 9.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 110.371 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.441 ' O ' ' N ' ' A' ' 44' ' ' CYS . 33.3 t -47.1 -66.11 0.46 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.135 . . . . 0.0 108.298 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 41' ' ' ARG . . . . . 0.444 ' O ' ' N ' ' A' ' 45' ' ' LYS . 17.9 mtm180 -48.96 -53.68 18.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 110.293 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -46.9 -53.04 13.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 110.25 -179.938 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 43' ' ' ASN . . . . . 0.702 ' O ' ' HB2' ' A' ' 47' ' ' ALA . 5.6 m-20 -71.46 -22.77 61.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 44' ' ' CYS . . . . . 0.441 ' N ' ' O ' ' A' ' 40' ' ' CYS . 2.9 t -77.38 -22.66 51.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 108.304 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 45' ' ' LYS . . . . . 0.502 ' CE ' ' OD2' ' A' ' 53' ' ' ASP . 0.0 OUTLIER -75.17 -51.08 14.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 179.982 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -80.17 -6.25 57.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.702 ' HB2' ' O ' ' A' ' 43' ' ' ASN . . . -65.1 -62.14 1.72 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 44.2 t0 -121.79 -32.55 3.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.105 . . . . 0.0 109.305 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.417 ' O ' ' HB2' ' A' ' 53' ' ' ASP . 1.6 m -80.73 53.03 1.81 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.515 1.135 . . . . 0.0 108.293 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.469 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.2 OUTLIER -83.06 -53.81 0.58 Allowed Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 110.331 179.959 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.469 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.97 -33.78 4.36 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.511 1.795 . . . . 0.0 111.033 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 62.0 mt-30 -64.66 -52.03 59.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.305 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 53' ' ' ASP . . . . . 0.502 ' OD2' ' CE ' ' A' ' 45' ' ' LYS . 14.2 t70 -53.26 -31.56 44.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 54' ' ' LYS . . . . . 0.408 ' O ' ' C ' ' A' ' 55' ' ' VAL . 19.0 mttt -71.6 -62.58 1.36 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.263 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.729 ' O ' ' HB3' ' A' ' 58' ' ' ALA . 55.8 t -39.98 -57.77 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.311 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 56' ' ' CYS . . . . . 0.645 ' SG ' HD12 ' A' ' 20' ' ' LEU . 48.6 t -41.67 -62.47 0.88 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 108.272 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 20.7 t0 -42.97 -47.67 5.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.729 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -42.41 -57.75 2.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.28 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 44.3 t -43.64 -52.49 6.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 108.288 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 95.6 mtt180 -60.42 -35.26 75.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.269 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.451 ' N ' ' O ' ' A' ' 58' ' ' ALA . 1.2 ttp -71.7 -43.5 65.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 110.975 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.54 -53.17 14.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 63' ' ' CYS . . . . . 0.411 ' HA ' ' HB3' ' A' ' 66' ' ' ALA . 17.1 t -49.55 -54.99 15.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.469 1.106 . . . . 0.0 108.286 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 13.0 t-80 -39.88 -56.3 1.82 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.133 . . . . 0.0 109.597 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.01 -48.84 67.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 66' ' ' ALA . . . . . 0.411 ' HB3' ' HA ' ' A' ' 63' ' ' CYS . . . -46.89 -59.35 3.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.153 . . . . 0.0 109.298 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 67' ' ' CYS . . . . . 0.416 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 6.4 t -57.28 -46.73 82.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 108.337 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.0 -44.94 67.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.097 . . . . 0.0 110.308 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -78.48 -18.4 54.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.309 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.416 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -72.34 -72.16 0.25 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 8.8 m-80 -78.3 -69.09 0.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 109.281 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 72' ' ' CYS . . . . . 0.593 ' O ' ' HB2' ' A' ' 73' ' ' ALA . 8.4 m -65.66 -178.6 0.57 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 108.271 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 73' ' ' ALA . . . . . 0.593 ' HB2' ' O ' ' A' ' 72' ' ' CYS . . . 170.68 -49.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.7 t -83.58 -39.24 20.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.981 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -54.41 -24.29 19.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 110.266 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -105.93 104.79 50.86 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 108.316 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 177.81 8.08 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.49 1.784 . . . . 0.0 110.983 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 78' ' ' LYS . . . . . 0.432 ' O ' ' CB ' ' A' ' 79' ' ' HIS . 39.6 tptt -71.81 142.13 49.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 109.26 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 79' ' ' HIS . . . . . 0.432 ' CB ' ' O ' ' A' ' 78' ' ' LYS . 0.1 OUTLIER 82.09 -53.38 0.23 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.598 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 2.9 mp0 -74.45 164.88 26.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 110.269 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 6.4 p80 -156.54 -49.04 0.07 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.473 1.108 . . . . 0.0 109.638 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.9 mtmt -85.23 53.95 2.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -88.14 137.55 32.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.135 . . . . 0.0 109.993 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 27.6 m-20 -55.47 -42.67 74.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -63.7 -18.43 64.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 110.413 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 2.7 t -94.65 -43.44 8.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 108.294 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 43.1 mtp180 -59.73 -33.86 72.19 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.15 . . . . 0.0 110.303 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -72.12 -32.71 67.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 109.294 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 3.7 t -72.63 -58.72 3.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 108.31 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 90' ' ' MET . . . . . 0.446 ' HG3' ' N ' ' A' ' 91' ' ' LYS . 2.5 ppp? -57.42 -24.24 54.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 111.007 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 91' ' ' LYS . . . . . 0.446 ' N ' ' HG3' ' A' ' 90' ' ' MET . 6.6 ttpt -80.84 -7.05 59.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.324 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 30.5 m -89.07 -43.1 11.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 110.43 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 93' ' ' ASN . . . . . 0.407 ' O ' ' N ' ' A' ' 95' ' ' LYS . 0.2 OUTLIER -115.6 -55.07 2.47 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.45 1.094 . . . . 0.0 109.305 179.974 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 94' ' ' CYS . . . . . 0.428 ' C ' ' O ' ' A' ' 90' ' ' MET . 60.2 m -69.76 65.36 0.22 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.563 1.164 . . . . 0.0 108.304 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 95' ' ' LYS . . . . . 0.407 ' N ' ' O ' ' A' ' 93' ' ' ASN . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.4 ' O ' ' CB ' ' A' ' 8' ' ' ASP . 76.8 t . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 8' ' ' ASP . . . . . 0.4 ' CB ' ' O ' ' A' ' 7' ' ' VAL . 6.4 m-20 75.22 121.08 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.94 ' SG ' ' SG ' ' A' ' 13' ' ' CYS . 0.1 OUTLIER -78.08 68.42 4.11 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.15 . . . . 0.0 108.317 179.986 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -97.25 -77.59 0.49 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.27 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -71.51 -3.97 55.75 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.561 1.163 . . . . 0.0 111.02 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 3.2 mm100 -96.83 -25.18 15.56 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.448 0.734 . . . . 0.0 110.272 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 0.94 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 50.1 m -105.03 64.03 0.71 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 108.303 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.439 ' O ' ' N ' ' A' ' 18' ' ' GLU . 2.7 m -96.13 -41.93 8.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 110.414 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.596 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -63.36 -45.49 84.44 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 110.421 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 16' ' ' PRO . . . . . 0.596 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.03 -23.96 13.23 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.525 1.803 . . . . 0.0 111.012 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 17' ' ' CYS . . . . . 0.511 ' HB3' HD23 ' A' ' 20' ' ' LEU . 4.9 m -114.72 30.77 7.1 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.485 1.116 . . . . 0.0 108.336 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.523 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.3 OUTLIER -77.69 -50.03 2.04 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.381 1.051 . . . . 0.0 110.32 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 19' ' ' PRO . . . . . 0.523 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.99 -37.9 1.83 Allowed 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.476 1.777 . . . . 0.0 110.951 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.61 HD13 ' HA ' ' A' ' 53' ' ' ASP . 2.0 tp -56.52 -59.24 5.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.271 -179.915 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 2.3 m -50.84 -49.87 57.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 110.355 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.08 -28.28 57.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.289 -179.922 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -68.78 -63.07 1.13 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 108.302 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -49.63 -47.96 49.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 109.293 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.407 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -52.57 -68.32 0.18 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 110.284 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.4 OUTLIER -39.69 -40.09 0.87 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 39.6 m -66.0 -58.15 6.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.563 1.165 . . . . 0.0 108.297 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -41.38 -52.5 3.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 -179.943 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 23.2 mm-40 -51.37 -56.72 11.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.339 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.16 -25.02 67.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 110.006 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 57.1 m -106.97 51.74 0.73 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 108.276 -179.932 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -77.15 -44.75 29.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 44.5 p -132.3 66.33 1.56 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.417 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -110.88 150.53 29.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 109.958 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.97 -69.38 0.14 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.271 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -108.17 91.29 3.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 109.334 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.15 -46.27 75.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.273 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.433 ' HG3' ' CD ' ' A' ' 42' ' ' ARG . 0.1 OUTLIER -54.37 -63.99 0.97 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.087 . . . . 0.0 109.332 -179.974 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 14.9 m -51.16 -47.25 62.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.404 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 7.8 t -46.99 -64.76 0.69 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 108.266 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 41' ' ' ARG . . . . . 0.403 ' O ' ' N ' ' A' ' 44' ' ' CYS . 75.8 mtp180 -59.32 -52.95 63.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 110.309 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.433 ' CD ' ' HG3' ' A' ' 38' ' ' LYS . 0.1 OUTLIER -42.78 -61.7 1.19 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.11 . . . . 0.0 110.302 179.98 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 7.5 t-20 -57.53 -29.81 64.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.286 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 44' ' ' CYS . . . . . 0.456 ' HA ' ' CB ' ' A' ' 47' ' ' ALA . 4.7 t -68.32 -23.67 64.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 108.293 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 3.8 ttpm? -64.24 -40.09 95.31 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 109.335 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 4.9 mttt -92.02 -13.23 31.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.456 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -58.4 -58.18 9.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.283 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.9 t70 -158.07 44.16 0.31 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.7 m -143.84 20.18 1.81 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 108.346 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.539 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.7 OUTLIER -68.33 -49.67 31.62 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 110.3 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.539 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -75.03 -38.22 1.67 Allowed 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.51 1.795 . . . . 0.0 111.001 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 78.2 mt-30 -60.57 -46.37 90.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.299 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 53' ' ' ASP . . . . . 0.61 ' HA ' HD13 ' A' ' 20' ' ' LEU . 37.7 t0 -61.3 -36.11 79.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.143 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 54' ' ' LYS . . . . . 0.42 ' C ' ' N ' ' A' ' 56' ' ' CYS . 7.6 mtpp -63.42 -60.81 2.88 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.13 . . . . 0.0 109.289 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 78.1 t -43.8 -27.73 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 56' ' ' CYS . . . . . 0.587 ' HB3' HD22 ' A' ' 20' ' ' LEU . 44.3 t -87.09 -59.88 2.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 0.0 108.297 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.409 ' C ' ' O ' ' A' ' 56' ' ' CYS . 0.3 OUTLIER -39.99 -33.43 0.21 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.554 1.159 . . . . 0.0 109.266 -179.97 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.464 ' O ' ' N ' ' A' ' 61' ' ' MET . . . -66.3 -55.34 16.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.295 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.42 ' N ' ' O ' ' A' ' 56' ' ' CYS . 13.5 t -51.31 -27.9 10.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 108.284 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 15.6 mtp180 -82.14 -26.77 33.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.523 1.14 . . . . 0.0 110.362 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 61' ' ' MET . . . . . 0.464 ' N ' ' O ' ' A' ' 58' ' ' ALA . 0.0 OUTLIER -83.35 -12.08 56.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.52 1.137 . . . . 0.0 110.97 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 55.9 mttt -96.56 -59.74 1.76 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 63' ' ' CYS . . . . . 0.478 ' HA ' ' HB3' ' A' ' 66' ' ' ALA . 0.0 OUTLIER -46.14 -40.95 11.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 108.308 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 64' ' ' HIS . . . . . 0.449 ' NE2' ' C ' ' A' ' 95' ' ' LYS . 0.0 OUTLIER -48.96 -62.1 1.71 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.603 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.16 -36.83 84.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 66' ' ' ALA . . . . . 0.478 ' HB3' ' HA ' ' A' ' 63' ' ' CYS . . . -56.65 -59.75 4.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.284 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 67' ' ' CYS . . . . . 0.532 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 34.4 t -49.09 -45.9 43.93 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 108.308 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -57.21 -46.67 82.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 110.313 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -81.81 4.03 23.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 109.283 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.532 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -92.09 -70.76 0.68 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.094 . . . . 0.0 109.239 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 71' ' ' ASN . . . . . 0.432 ' O ' ' N ' ' A' ' 73' ' ' ALA . 8.9 m-80 -89.95 -55.1 3.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.559 1.162 . . . . 0.0 109.271 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 78.1 m -71.04 62.05 0.29 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.454 1.097 . . . . 0.0 108.29 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 73' ' ' ALA . . . . . 0.432 ' N ' ' O ' ' A' ' 71' ' ' ASN . . . -88.43 -31.34 18.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 1.152 . . . . 0.0 109.316 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -93.85 -50.46 5.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.011 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 12.1 mp0 -47.77 -25.64 1.32 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.107 . . . . 0.0 110.259 -179.945 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 23.0 m -116.9 100.93 53.62 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 108.34 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 166.15 29.86 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.485 1.782 . . . . 0.0 111.027 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.34 56.8 2.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -169.42 38.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.587 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -155.13 -177.32 6.45 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.566 1.166 . . . . 0.0 110.313 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 81' ' ' HIS . . . . . 0.412 ' CD2' ' HG2' ' A' ' 82' ' ' LYS . 7.1 p-80 -119.04 -48.71 2.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 109.622 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.412 ' HG2' ' CD2' ' A' ' 81' ' ' HIS . 0.1 OUTLIER -158.02 79.44 0.84 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.29 179.928 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -69.74 154.41 42.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.002 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 23.2 t0 -57.44 -64.25 0.96 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.307 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 1.5 t -48.39 -31.12 5.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 110.41 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 49.2 t -72.15 -62.85 1.28 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.1 . . . . 0.0 108.286 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 50.1 mtp180 -44.92 -39.66 5.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -71.7 -53.86 12.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.094 . . . . 0.0 109.333 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 46.8 t -44.11 -41.16 5.42 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 1.136 . . . . 0.0 108.312 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 35.9 mtp -71.31 -60.79 2.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.979 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 11.0 ttmt -51.18 -25.41 5.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 99.6 m -66.54 -58.4 5.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 110.375 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 93' ' ' ASN . . . . . 0.449 ' O ' ' N ' ' A' ' 95' ' ' LYS . 6.6 m120 -124.3 -64.55 1.11 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 109.358 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 94' ' ' CYS . . . . . 0.402 ' O ' ' C ' ' A' ' 95' ' ' LYS . 74.8 m -68.44 71.77 0.2 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 108.298 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 95' ' ' LYS . . . . . 0.449 ' C ' ' NE2' ' A' ' 64' ' ' HIS . 2.0 tmtt? . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.296 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 15.9 t . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 15.4 p-10 -101.39 165.63 11.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 52.9 m -135.22 -48.59 0.72 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 108.321 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 5.1 mttt -51.33 -56.0 15.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.283 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -66.67 -54.57 21.71 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.47 1.106 . . . . 0.0 111.023 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -44.02 -39.3 4.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 0.794 . . . . 0.0 110.271 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 1.233 ' SG ' ' SG ' ' A' ' 59' ' ' CYS . 6.5 t -75.86 77.25 2.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 108.265 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.423 ' O ' ' CB ' ' A' ' 18' ' ' GLU . 3.4 m -115.86 -43.88 2.97 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.094 . . . . 0.0 110.356 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.605 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -73.41 -45.38 7.66 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 110.439 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 16' ' ' PRO . . . . . 0.605 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.01 -26.58 10.76 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.49 1.784 . . . . 0.0 111.024 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 17' ' ' CYS . . . . . 0.572 ' HB3' HD23 ' A' ' 20' ' ' LEU . 39.2 m -108.94 20.62 18.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 108.318 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.538 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.6 OUTLIER -72.94 -49.14 7.7 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.327 179.937 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 19' ' ' PRO . . . . . 0.538 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -74.94 -3.75 14.38 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.518 1.799 . . . . 0.0 110.982 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.697 HD22 ' HB2' ' A' ' 56' ' ' CYS . 2.9 tp -93.74 -63.18 1.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 109.317 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 3.5 m -46.73 -53.74 11.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.095 . . . . 0.0 110.378 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.75 -36.36 36.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.401 ' SG ' ' OE1' ' A' ' 52' ' ' GLN . 1.8 t -63.6 -59.75 4.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 108.295 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.86 -47.86 70.59 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.584 1.178 . . . . 0.0 109.301 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.404 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -55.17 -68.47 0.19 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.468 1.105 . . . . 0.0 110.267 -179.972 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.85 -46.46 1.98 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 109.302 -179.954 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 27' ' ' CYS . . . . . 0.4 ' O ' ' N ' ' A' ' 31' ' ' CYS . 92.9 m -64.1 -52.23 60.21 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.462 1.101 . . . . 0.0 108.276 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -44.2 -49.47 9.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.331 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 35.8 mm-40 -54.29 -57.81 9.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 110.295 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.82 -20.36 63.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.05 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.4 ' N ' ' O ' ' A' ' 27' ' ' CYS . 69.7 m -107.89 51.08 0.75 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.098 . . . . 0.0 108.292 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -92.05 -56.85 2.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 110.318 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 76.5 p -74.07 -26.79 60.57 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.487 1.117 . . . . 0.0 110.397 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.1 m -48.76 115.91 1.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 109.993 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -46.34 -67.67 0.26 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 109.34 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -75.44 80.36 2.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 109.311 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.5 mtmt -63.25 -58.69 6.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.25 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.3 tttp -42.24 -60.44 1.46 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 15.9 m -47.38 -47.05 26.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.423 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 2.0 t -62.6 -51.67 66.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 0.0 108.334 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 27.1 mtm180 -53.24 -29.68 33.99 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.333 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.0 -52.97 7.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 110.302 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -47.92 -34.94 9.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 109.283 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 44' ' ' CYS . . . . . 0.644 ' SG ' ' SG ' ' A' ' 49' ' ' CYS . 46.1 t -50.3 -44.35 53.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.094 . . . . 0.0 108.263 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 9.9 tttt -50.0 -31.19 12.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.449 1.093 . . . . 0.0 109.279 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 3.7 mmtp -92.96 -25.63 17.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.149 . . . . 0.0 109.273 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -53.98 -59.61 4.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 12.0 t0 -179.34 54.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 49' ' ' CYS . . . . . 0.644 ' SG ' ' SG ' ' A' ' 44' ' ' CYS . 1.6 m -142.83 20.32 1.98 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 108.333 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.533 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.7 OUTLIER -70.04 -49.94 17.71 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 110.302 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.533 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.98 -26.42 10.97 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.523 1.802 . . . . 0.0 110.998 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 52' ' ' GLN . . . . . 0.403 ' CD ' ' O ' ' A' ' 19' ' ' PRO . 79.5 mt-30 -73.85 -49.37 25.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 53' ' ' ASP . . . . . 0.458 ' HA ' HD13 ' A' ' 20' ' ' LEU . 6.3 t70 -61.65 -43.11 99.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.145 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 54' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 57' ' ' ASP . 15.7 mtpt -53.51 -53.29 53.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.299 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 6.8 t -50.86 -30.39 8.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.44 1.087 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 56' ' ' CYS . . . . . 0.697 ' HB2' HD22 ' A' ' 20' ' ' LEU . 5.4 t -71.9 -35.1 69.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 108.308 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.449 ' N ' ' O ' ' A' ' 54' ' ' LYS . 52.1 t0 -61.59 -53.62 53.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 0.0 109.312 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -57.19 -27.71 62.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 1.233 ' SG ' ' SG ' ' A' ' 13' ' ' CYS . 15.7 t -72.48 -57.3 4.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 108.304 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 5.1 mtt85 -60.12 -24.84 64.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 110.267 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -78.45 -49.96 12.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 110.974 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.47 -54.51 27.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.321 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 63' ' ' CYS . . . . . 0.505 ' O ' ' HB3' ' A' ' 66' ' ' ALA . 42.0 t -42.26 -59.7 1.72 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 0.0 108.272 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.3 t-160 -42.51 -69.12 0.15 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 1.146 . . . . 0.0 109.635 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 5.2 mttp -49.24 -40.85 35.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.301 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 66' ' ' ALA . . . . . 0.505 ' HB3' ' O ' ' A' ' 63' ' ' CYS . . . -59.22 -44.93 92.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.298 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 67' ' ' CYS . . . . . 0.424 ' O ' ' N ' ' A' ' 71' ' ' ASN . 0.8 OUTLIER -67.75 -44.98 76.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 108.287 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 68' ' ' ARG . . . . . 0.471 ' HB2' ' CE ' ' A' ' 90' ' ' MET . 2.6 ttt180 -53.84 -60.41 3.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.293 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -61.25 -39.34 89.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 109.349 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 70' ' ' ALA . . . . . 0.469 ' CB ' ' O ' ' A' ' 66' ' ' ALA . . . -66.94 -86.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 0.0 109.32 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 71' ' ' ASN . . . . . 0.424 ' N ' ' O ' ' A' ' 67' ' ' CYS . 0.5 OUTLIER -43.09 -69.19 0.14 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 179.976 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 72' ' ' CYS . . . . . 0.452 ' SG ' ' N ' ' A' ' 90' ' ' MET . 39.5 m -79.02 79.48 5.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 108.297 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -95.2 -51.27 4.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.1 m -97.63 33.88 1.96 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 0.0 109.998 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 75' ' ' GLU . . . . . 0.472 ' O ' ' CG2' ' A' ' 85' ' ' THR . 4.2 mm-40 -123.77 -39.8 2.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.137 . . . . 0.0 110.318 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.8 m -98.67 109.28 52.58 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 108.27 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -163.04 0.17 Allowed 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.484 1.781 . . . . 0.0 110.985 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.96 159.83 15.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.321 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 47.53 63.61 1.92 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 109.595 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -153.14 154.44 34.8 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.537 1.148 . . . . 0.0 110.311 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 16.8 m-70 -100.43 78.51 2.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.597 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 3.2 mtmp? 44.69 88.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.292 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 88.3 p -64.18 164.45 10.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 109.997 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 1.8 p-10 -64.33 -48.9 73.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 109.259 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 85' ' ' THR . . . . . 0.472 ' CG2' ' O ' ' A' ' 75' ' ' GLU . 1.1 t -53.47 -39.83 64.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.358 -179.931 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 52.1 t -65.92 -65.76 0.64 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 108.316 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 31.6 mtp180 -51.76 -27.8 13.29 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.488 1.117 . . . . 0.0 110.325 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 88' ' ' ALA . . . . . 0.434 ' O ' ' CB ' ' A' ' 91' ' ' LYS . . . -77.59 -43.76 30.62 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -59.24 -60.58 3.63 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.55 1.156 . . . . 0.0 108.277 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 90' ' ' MET . . . . . 0.471 ' CE ' ' HB2' ' A' ' 68' ' ' ARG . 73.4 mtp -46.7 -25.89 0.82 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.537 1.148 . . . . 0.0 110.97 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 91' ' ' LYS . . . . . 0.434 ' CB ' ' O ' ' A' ' 88' ' ' ALA . 5.8 tttt -48.68 -61.28 2.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 26.0 m -97.99 -15.62 20.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 110.361 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 66.4 m-80 -102.1 31.41 3.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.307 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER 176.65 95.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.143 . . . . 0.0 108.31 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.441 HG12 ' H ' ' A' ' 9' ' ' CYS . 36.9 t . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 18.4 t0 -159.87 36.28 0.18 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.501 1.126 . . . . 0.0 109.257 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' CYS . . . . . 0.881 ' SG ' ' SG ' ' A' ' 59' ' ' CYS . 0.5 OUTLIER 45.95 41.15 7.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 108.279 179.97 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 0.468 ' CG ' ' N ' ' A' ' 11' ' ' GLY . 4.5 pttp -82.02 -50.26 9.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.348 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 11' ' ' GLY . . . . . 0.468 ' N ' ' CG ' ' A' ' 10' ' ' LYS . . . -93.86 0.62 67.36 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.464 1.103 . . . . 0.0 110.998 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -108.34 1.41 21.82 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.43 0.723 . . . . 0.0 110.286 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 0.663 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 56.3 m -116.02 65.38 0.7 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 108.293 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.7 m -115.92 -47.27 2.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 110.438 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.579 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -75.3 -46.82 4.49 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 110.377 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 16' ' ' PRO . . . . . 0.579 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -74.97 -8.28 19.96 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.486 1.782 . . . . 0.0 111.001 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 87.9 m -127.76 14.46 6.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 108.262 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.455 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.0 OUTLIER -66.51 -54.47 23.7 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 110.268 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 19' ' ' PRO . . . . . 0.455 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -74.98 -32.1 5.68 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.466 1.772 . . . . 0.0 111.036 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.743 HD22 ' C ' ' A' ' 20' ' ' LEU . 0.0 OUTLIER -63.92 -59.55 4.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.646 ' N ' HD13 ' A' ' 20' ' ' LEU . 12.4 m -50.99 -51.25 54.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 110.355 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.85 -38.07 33.59 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 109.312 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -66.53 -52.5 45.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 108.311 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -57.57 -46.38 84.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 109.317 179.946 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -56.11 -66.98 0.34 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.457 1.098 . . . . 0.0 110.282 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 8.6 tmtt? -39.51 -38.74 0.62 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.277 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 71.1 m -68.72 -59.92 2.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 0.0 108.29 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -42.01 -47.83 4.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 44.3 mm-40 -56.75 -54.08 50.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 110.338 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -64.87 -19.21 65.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.994 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.491 ' O ' ' CD ' ' A' ' 37' ' ' LYS . 98.0 m -118.53 59.4 0.81 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 108.284 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -95.88 -59.83 1.77 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 110.293 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 10.6 t -77.71 -7.41 56.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.397 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.13 115.02 4.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.967 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.75 -67.92 0.22 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 109.268 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -81.52 83.42 7.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 37' ' ' LYS . . . . . 0.491 ' CD ' ' O ' ' A' ' 31' ' ' CYS . 14.9 mtmm -68.48 -52.39 32.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -44.94 -51.63 9.56 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 99.3 m -68.21 -58.15 4.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.582 1.176 . . . . 0.0 110.386 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 16.8 t -41.7 -55.15 3.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.466 1.104 . . . . 0.0 108.299 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 41' ' ' ARG . . . . . 0.434 ' O ' ' N ' ' A' ' 44' ' ' CYS . 60.6 mtm180 -59.19 -54.28 48.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.095 . . . . 0.0 110.305 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.409 ' O ' ' N ' ' A' ' 45' ' ' LYS . 0.0 OUTLIER -43.07 -58.87 2.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.097 . . . . 0.0 110.303 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 3.4 t-20 -52.81 -32.67 45.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.317 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 44' ' ' CYS . . . . . 0.434 ' N ' ' O ' ' A' ' 41' ' ' ARG . 10.9 t -76.21 -29.0 57.44 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.488 1.118 . . . . 0.0 108.333 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 45' ' ' LYS . . . . . 0.409 ' N ' ' O ' ' A' ' 42' ' ' ARG . 0.0 OUTLIER -66.93 -29.73 69.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.321 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 46' ' ' LYS . . . . . 0.463 ' HD2' ' CG ' ' A' ' 50' ' ' GLU . 2.7 mmmm -90.95 -14.02 32.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.408 ' HB3' ' O ' ' A' ' 44' ' ' CYS . . . -58.07 -60.59 3.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 5.8 t70 -159.1 51.35 0.37 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.274 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -150.67 31.51 0.64 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 108.331 179.932 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 50' ' ' GLU . . . . . 0.549 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.1 OUTLIER -78.29 -48.97 1.9 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.303 -179.979 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 51' ' ' PRO . . . . . 0.705 ' O ' HG23 ' A' ' 55' ' ' VAL . 18.5 Cg_endo -74.94 -24.38 13.01 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.512 1.796 . . . . 0.0 111.014 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 34.6 mt-30 -76.53 -55.79 5.21 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 110.292 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.5 t70 -53.07 -29.95 33.27 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 54' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 57' ' ' ASP . 2.1 mttm -71.63 -64.37 0.94 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.155 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 55' ' ' VAL . . . . . 0.705 HG23 ' O ' ' A' ' 51' ' ' PRO . 76.4 t -40.9 -33.73 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 109.304 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 56' ' ' CYS . . . . . 0.725 ' SG ' HD12 ' A' ' 20' ' ' LEU . 1.2 t -59.85 -54.92 40.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 108.322 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 57' ' ' ASP . . . . . 0.445 ' N ' ' O ' ' A' ' 54' ' ' LYS . 5.3 t0 -50.78 -42.93 58.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.443 1.09 . . . . 0.0 109.339 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 58' ' ' ALA . . . . . 0.473 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -51.29 -47.71 62.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.288 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 59' ' ' CYS . . . . . 0.881 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 16.2 t -54.08 -56.75 15.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.133 . . . . 0.0 108.325 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 97.0 mtt180 -59.34 -34.7 72.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 110.342 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 2.3 ttp -64.37 -49.51 71.34 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 0.0 111.017 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.77 -41.97 95.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 63' ' ' CYS . . . . . 0.504 ' O ' ' CB ' ' A' ' 67' ' ' CYS . 1.1 m -60.22 -27.14 66.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 108.3 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -63.05 -44.07 96.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.655 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.55 -34.4 21.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.082 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 66' ' ' ALA . . . . . 0.477 ' HB3' ' HA ' ' A' ' 63' ' ' CYS . . . -70.02 -27.84 65.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 67' ' ' CYS . . . . . 0.504 ' CB ' ' O ' ' A' ' 63' ' ' CYS . 52.6 t -85.03 -16.45 40.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 108.331 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.48 -34.13 54.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 110.289 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -88.8 -23.01 22.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.359 179.937 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -76.08 -87.86 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.297 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -53.54 -71.35 0.07 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 86.5 m -72.07 157.69 37.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 108.273 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -172.51 -51.01 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.31 -37.68 60.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.115 . . . . 0.0 109.977 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 3.1 mp0 -65.97 -33.79 76.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.335 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -111.14 102.75 53.7 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.487 1.117 . . . . 0.0 108.294 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 -172.99 1.4 Allowed 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.476 1.777 . . . . 0.0 111.013 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -97.18 60.57 1.68 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 109.267 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 178.52 50.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.6 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 80' ' ' GLU . . . . . 0.413 ' HA ' ' OE1' ' A' ' 80' ' ' GLU . 0.0 OUTLIER -173.06 151.93 2.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.329 179.958 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 12.8 p80 -104.88 -56.62 2.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.45 1.094 . . . . 0.0 109.591 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -129.41 67.62 1.43 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.123 . . . . 0.0 109.341 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 17.1 t -65.23 151.48 46.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.984 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -57.38 -63.89 1.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 11.1 t -52.23 -39.72 60.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.153 . . . . 0.0 110.442 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 51.7 t -58.62 -62.3 1.96 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 108.281 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 39.8 mtp180 -45.67 -42.29 11.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 110.28 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -60.94 -43.78 98.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.303 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 89' ' ' CYS . . . . . 0.434 ' O ' ' N ' ' A' ' 93' ' ' ASN . 15.0 t -67.1 -58.84 4.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 108.307 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 90' ' ' MET . . . . . 0.403 ' HE2' ' HB3' ' A' ' 94' ' ' CYS . 8.5 mtp -57.97 -18.76 25.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 111.022 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.62 -37.36 70.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.544 1.152 . . . . 0.0 109.303 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.4 m -103.28 -59.16 1.76 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.417 1.073 . . . . 0.0 110.418 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 93' ' ' ASN . . . . . 0.434 ' N ' ' O ' ' A' ' 89' ' ' CYS . 1.9 m-80 -48.36 -39.89 23.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 109.273 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 94' ' ' CYS . . . . . 0.403 ' HB3' ' HE2' ' A' ' 90' ' ' MET . 2.0 t -131.59 -141.51 0.22 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 108.318 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.151 . . . . 0.0 109.269 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.445 ' H1 ' HD13 ' A' ' 1' ' ' ILE . 7.5 mm . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 63.8 p -124.9 167.74 14.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 110.029 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -75.25 89.47 2.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.089 . . . . 0.0 110.265 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.41 ' O ' ' HB3' ' A' ' 5' ' ' ALA . 7.9 m-85 -167.6 173.1 8.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 110.953 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.524 ' HB1' ' HD2' ' A' ' 6' ' ' PRO . . . 67.15 165.19 0.12 Allowed Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 109.256 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.524 ' HD2' ' HB1' ' A' ' 5' ' ' ALA . 18.2 Cg_endo -74.97 154.1 42.41 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.508 1.794 . . . . 0.0 111.018 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 90.2 t -104.49 156.34 5.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.444 1.09 . . . . 0.0 109.328 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 67.6 m-20 -108.37 -175.12 2.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.252 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 26.5 m -147.06 -50.68 0.2 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.555 1.16 . . . . 0.0 108.303 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.71 -57.4 4.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.105 . . . . 0.0 109.315 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -63.8 -37.38 94.59 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.551 1.157 . . . . 0.0 110.991 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 8.8 mm-40 -82.02 59.11 4.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 0.756 . . . . 0.0 110.335 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 33.4 m -160.41 50.43 0.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 108.365 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.406 ' O ' ' N ' ' A' ' 18' ' ' GLU . 3.6 m -97.56 -38.67 9.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 110.381 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.549 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -65.7 -48.04 64.92 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 110.389 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 16' ' ' PRO . . . . . 0.549 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.04 -16.77 19.93 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.445 1.761 . . . . 0.0 110.992 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' CYS . . . . . 0.515 ' HB3' HD23 ' A' ' 20' ' ' LEU . 8.0 m -119.0 27.72 8.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 108.291 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.504 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.2 OUTLIER -75.7 -51.02 3.19 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 110.272 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 19' ' ' PRO . . . . . 0.504 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -75.01 -30.9 6.66 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.547 1.814 . . . . 0.0 111.007 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.634 HD22 ' HB2' ' A' ' 56' ' ' CYS . 2.5 tp -64.46 -63.05 1.23 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.4 m -47.01 -48.35 21.88 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.464 1.102 . . . . 0.0 110.391 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.71 -33.4 66.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.321 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.7 t -67.63 -53.03 31.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.437 1.086 . . . . 0.0 108.291 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.1 mtpm? -57.29 -47.68 80.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.288 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -56.51 -68.77 0.19 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -39.9 -42.6 1.36 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' CYS . . . . . 0.429 ' O ' ' N ' ' A' ' 31' ' ' CYS . 73.6 m -67.22 -54.32 22.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 108.324 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.407 ' C ' ' O ' ' A' ' 27' ' ' CYS . . . -40.14 -44.0 1.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.32 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 37.9 mm-40 -64.23 -55.08 24.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 110.283 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.51 -24.12 65.08 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 110.005 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 27' ' ' CYS . 91.3 m -108.15 50.85 0.76 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 108.333 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -81.39 124.28 29.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 110.325 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 45.3 p 45.46 30.41 0.73 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 110.432 -179.943 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -79.95 152.12 29.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.092 . . . . 0.0 109.976 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -54.95 111.64 0.88 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.293 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 6.9 m-20 65.13 66.14 0.56 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -41.16 -57.57 2.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 2.4 mptp? -41.45 -68.88 0.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.295 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 37.7 m -43.26 -56.66 3.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 110.375 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 16.9 t -46.18 -65.03 0.61 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 108.306 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 6.2 mtm180 -50.05 -49.94 49.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 110.287 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.74 -49.69 19.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 110.326 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 2.1 m-20 -64.74 -38.86 92.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.248 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 4.5 t -66.53 -22.69 66.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 108.271 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.84 -18.25 60.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.3 tppp? -95.18 -24.6 16.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.325 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -46.76 -60.86 2.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 109.268 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -161.3 41.9 0.15 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.302 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.8 m -128.94 24.74 5.64 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 0.0 108.286 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.534 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.9 OUTLIER -78.96 -49.67 1.5 Allowed Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.263 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.534 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -74.97 -38.48 1.59 Allowed 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.542 1.811 . . . . 0.0 110.988 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 83.7 mt-30 -60.18 -46.59 89.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.327 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' ASP . . . . . 0.432 ' HA ' HD13 ' A' ' 20' ' ' LEU . 39.1 t0 -61.51 -41.63 97.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.25 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 63.9 mttt -56.25 -54.16 48.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.335 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.471 HG12 ' O ' ' A' ' 16' ' ' PRO . 44.6 t -46.73 -34.85 2.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.578 1.174 . . . . 0.0 109.302 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 56' ' ' CYS . . . . . 0.634 ' HB2' HD22 ' A' ' 20' ' ' LEU . 4.0 t -62.26 -64.16 1.01 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 108.3 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.439 ' O ' ' N ' ' A' ' 61' ' ' MET . 28.2 t0 -42.28 -53.89 3.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.111 . . . . 0.0 109.334 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -41.66 -52.43 3.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.341 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.472 ' HB2' ' CG ' ' A' ' 16' ' ' PRO . 40.2 t -53.44 -56.6 15.51 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 108.297 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 9.6 mtt180 -57.04 -29.55 63.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 110.319 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.439 ' N ' ' O ' ' A' ' 57' ' ' ASP . 0.1 OUTLIER -76.48 -46.87 24.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 110.99 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.24 -56.82 8.27 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.263 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 11.4 t -43.19 -48.81 6.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 108.297 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -45.39 -50.33 12.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.591 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 1.2 ttmm -74.05 -52.95 11.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -44.44 -45.45 9.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.273 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 19.8 t -59.04 -60.71 3.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 108.256 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 9.2 ttm180 -43.27 -59.62 2.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.115 . . . . 0.0 110.275 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -58.99 -32.03 69.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 109.298 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 71' ' ' ASN . . . -75.46 -94.58 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 71' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 70' ' ' ALA . 2.5 m120 -40.21 -72.8 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 84.2 m -71.09 172.41 9.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.115 . . . . 0.0 108.284 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -177.93 -46.98 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.115 . . . . 0.0 109.269 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -87.69 -32.69 19.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.992 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.9 mm-40 -73.18 -14.43 61.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 110.279 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.9 m -140.71 107.66 6.47 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 108.271 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -171.63 1.04 Allowed 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.497 1.788 . . . . 0.0 111.019 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 1.4 mtpt -57.32 -66.12 0.51 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 13.0 m170 -108.86 122.05 46.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.588 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -132.39 -165.49 1.6 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 110.301 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -159.24 70.8 0.49 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.56 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 18.6 mtmt 56.95 59.28 3.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.3 t -68.7 140.12 55.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 109.974 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 26.6 m-20 -66.72 -54.31 24.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.261 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -55.24 -20.68 11.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.125 . . . . 0.0 110.381 -179.939 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 35.1 t -80.67 -62.39 1.69 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 108.286 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 87' ' ' ARG . . . . . 0.409 ' O ' ' CB ' ' A' ' 91' ' ' LYS . 65.3 mtp180 -51.55 -26.83 9.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 0.0 110.292 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -79.59 -36.57 37.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.257 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 19.0 t -70.55 -55.13 9.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 108.249 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 6.5 mmm -60.94 -29.96 69.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 111.015 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 91' ' ' LYS . . . . . 0.409 ' CB ' ' O ' ' A' ' 87' ' ' ARG . 40.9 tttt -62.23 -46.38 89.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.442 1.089 . . . . 0.0 109.302 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.9 m -82.44 -57.85 3.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 110.414 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -57.84 -66.6 0.45 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 1.16 . . . . 0.0 109.305 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -72.19 71.78 0.88 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.538 1.149 . . . . 0.0 108.332 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.449 1.093 . . . . 0.0 109.289 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 9.4 t -167.69 162.1 13.81 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.011 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -107.86 -60.27 1.73 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 110.267 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -110.15 124.79 52.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.167 . . . . 0.0 110.982 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.589 ' HB1' ' HD2' ' A' ' 6' ' ' PRO . . . -165.87 167.45 8.86 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 109.295 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.589 ' HD2' ' HB1' ' A' ' 5' ' ' ALA . 18.5 Cg_endo -74.98 -162.99 0.17 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.507 1.793 . . . . 0.0 111.021 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.761 HG11 ' HB2' ' A' ' 67' ' ' CYS . 11.8 p -106.64 -26.08 3.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.247 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 7' ' ' VAL . 0.4 OUTLIER 40.02 85.59 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.408 ' O ' ' C ' ' A' ' 10' ' ' LYS . 12.5 m -42.36 -73.63 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 108.268 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 9' ' ' CYS . 0.7 OUTLIER 39.08 -106.57 0.05 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 109.318 -179.943 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 11' ' ' GLY . . . . . 0.406 ' C ' ' N ' ' A' ' 13' ' ' CYS . . . -44.31 -55.11 6.02 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.491 1.12 . . . . 0.0 110.973 -179.923 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.4 mp0 -43.22 -26.67 0.18 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 0.796 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.406 ' N ' ' C ' ' A' ' 11' ' ' GLY . 56.6 m -104.71 56.58 0.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 108.325 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.434 ' O ' ' N ' ' A' ' 18' ' ' GLU . 1.1 m -111.66 -44.04 3.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.133 . . . . 0.0 110.411 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.57 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -67.9 -47.42 42.52 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 110.392 179.967 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 16' ' ' PRO . . . . . 0.57 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.03 -10.58 21.22 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.538 1.81 . . . . 0.0 110.989 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 21.2 m -122.88 17.6 10.17 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.52 1.137 . . . . 0.0 108.271 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.495 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 1.1 tt0 -72.5 -51.91 6.98 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.448 1.092 . . . . 0.0 110.285 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' PRO . . . . . 0.495 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.1 Cg_endo -75.03 -38.05 1.74 Allowed 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.497 1.788 . . . . 0.0 110.978 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.551 HD22 ' CB ' ' A' ' 56' ' ' CYS . 2.2 tp -56.8 -58.96 5.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.435 1.085 . . . . 0.0 109.291 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 2.0 m -50.72 -51.58 48.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 110.397 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -53.18 -33.01 50.78 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.345 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -64.45 -60.22 3.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 108.29 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -50.73 -47.81 59.13 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 109.328 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.448 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.3 OUTLIER -56.81 -68.67 0.2 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.092 . . . . 0.0 110.3 179.974 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -39.95 -44.93 1.78 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 31' ' ' CYS . 70.7 m -64.46 -50.0 69.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 108.303 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 25' ' ' GLU . . . -45.01 -56.65 4.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 109.295 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -54.07 -60.27 3.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 110.288 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -56.3 -18.69 11.44 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.515 1.134 . . . . 0.0 110.001 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 27' ' ' CYS . 81.1 m -113.68 55.5 0.72 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 108.309 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -88.38 123.85 33.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 110.319 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 72.2 p 47.08 31.41 1.59 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 110.432 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.437 ' O ' ' N ' ' A' ' 36' ' ' ASP . 0.2 OUTLIER -79.24 54.15 1.61 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.975 -179.986 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . 64.95 -78.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.326 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 36' ' ' ASP . . . . . 0.437 ' N ' ' O ' ' A' ' 34' ' ' SER . 2.7 m-20 -116.19 73.92 0.87 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.269 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 36' ' ' ASP . 5.8 mtpt -40.42 -56.24 2.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -41.54 -68.42 0.19 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 10.3 m -46.51 -49.59 18.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.431 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 7.2 t -50.5 -57.33 8.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 108.304 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 41' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 44' ' ' CYS . 67.6 mtp180 -58.91 -53.18 61.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.13 . . . . 0.0 110.276 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 5.0 mtm180 -44.98 -45.5 10.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -69.85 -32.24 70.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 44' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 41' ' ' ARG . 4.7 t -70.28 -23.86 62.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 108.326 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -62.81 -38.73 91.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 46' ' ' LYS . . . . . 0.441 ' HD3' ' CG ' ' A' ' 50' ' ' GLU . 12.5 mmtt -92.18 -7.67 47.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.421 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -68.69 -56.65 7.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 109.329 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.7 t70 -156.79 47.19 0.43 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.156 . . . . 0.0 109.296 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.8 m -146.5 28.71 1.06 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.093 . . . . 0.0 108.297 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.513 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.1 OUTLIER -78.2 -50.26 1.78 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 110.282 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.513 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -75.04 -40.95 0.73 Allowed 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.528 1.804 . . . . 0.0 111.025 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 81.2 mt-30 -57.25 -42.99 82.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 110.366 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 53' ' ' ASP . . . . . 0.497 ' HA ' HD13 ' A' ' 20' ' ' LEU . 38.8 t0 -64.33 -37.28 86.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.302 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 14.7 mtpt -61.75 -56.78 15.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.293 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.422 HG12 ' HA ' ' A' ' 16' ' ' PRO . 73.6 t -46.96 -31.59 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.449 1.093 . . . . 0.0 109.27 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 56' ' ' CYS . . . . . 0.551 ' CB ' HD22 ' A' ' 20' ' ' LEU . 47.9 t -73.16 -61.6 1.76 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.123 . . . . 0.0 108.324 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 37.3 t0 -42.4 -48.62 5.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.403 ' O ' ' N ' ' A' ' 62' ' ' LYS . . . -42.82 -50.5 5.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.45 ' HB2' ' CG ' ' A' ' 16' ' ' PRO . 20.1 t -54.64 -68.26 0.2 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 108.296 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 54.8 mtp180 -46.21 -29.87 1.76 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.266 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -78.39 -34.48 48.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 111.019 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 62' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 59' ' ' CYS . 0.0 OUTLIER -83.63 -55.63 4.17 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.129 . . . . 0.0 109.266 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 63' ' ' CYS . . . . . 0.408 ' N ' ' O ' ' A' ' 59' ' ' CYS . 1.5 t -41.77 -43.77 3.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 108.275 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 3.8 t-160 -52.37 -65.09 0.62 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 109.58 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.9 -54.44 46.14 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.488 1.118 . . . . 0.0 109.302 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -46.44 -33.29 3.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 109.29 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 67' ' ' CYS . . . . . 0.761 ' HB2' HG11 ' A' ' 7' ' ' VAL . 0.7 OUTLIER -75.07 -47.17 30.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 108.273 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 2.9 ttt-85 -48.43 -59.94 3.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 110.314 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -61.33 -41.41 96.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.253 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -65.55 -88.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.311 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 71' ' ' ASN . . . . . 0.425 ' N ' ' O ' ' A' ' 67' ' ' CYS . 1.2 m-80 -40.44 -67.71 0.22 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 109.3 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 72' ' ' CYS . . . . . 0.419 ' CB ' ' SG ' ' A' ' 76' ' ' CYS . 4.2 m -81.29 77.16 8.2 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.5 1.125 . . . . 0.0 108.288 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -87.31 -24.36 24.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -109.51 -44.58 3.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.007 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.0 mp0 -61.06 -18.43 57.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.287 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 76' ' ' CYS . . . . . 0.419 ' SG ' ' CB ' ' A' ' 72' ' ' CYS . 8.5 m -137.21 99.67 9.78 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 108.327 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.98 179.33 6.19 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.484 1.781 . . . . 0.0 110.979 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -90.42 52.86 2.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 109.319 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 11.7 t-160 -166.53 -63.16 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.567 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -76.37 129.91 37.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.328 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 8.5 p-80 -134.05 32.59 3.46 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 109.611 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.438 ' CG ' ' O ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -155.25 48.54 0.54 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.351 179.956 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 5.5 p -109.25 136.33 48.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 110.008 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 21.8 m-20 -53.51 -45.73 69.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 1.145 . . . . 0.0 109.33 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -58.61 -20.62 49.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 110.351 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 48.4 t -88.45 -64.97 1.07 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 108.303 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 35.0 mtp85 -47.48 -25.99 1.25 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 0.0 110.348 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 88' ' ' ALA . . . . . 0.489 ' O ' ' CB ' ' A' ' 91' ' ' LYS . . . -78.91 -56.02 4.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 2.5 t -48.56 -60.43 2.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 108.279 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 32.8 mtp -47.59 -34.43 7.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 110.969 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 91' ' ' LYS . . . . . 0.489 ' CB ' ' O ' ' A' ' 88' ' ' ALA . 2.6 ttpp -44.3 -56.22 4.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 3.1 m -95.17 -57.96 2.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.37 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 93' ' ' ASN . . . . . 0.438 ' O ' ' HA ' ' A' ' 6' ' ' PRO . 4.3 m-80 -41.83 -59.21 1.76 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.345 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 88.0 m -95.2 72.19 3.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 108.336 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.437 1.085 . . . . 0.0 109.303 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 7.0 mt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.245 -0.65 . . . . 0.0 109.245 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 66.0 p -136.49 89.52 2.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.991 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -119.4 147.48 44.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 0.0 110.279 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.437 ' O ' ' HB3' ' A' ' 5' ' ' ALA . 0.7 OUTLIER 56.41 167.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.999 179.962 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.437 ' HB3' ' O ' ' A' ' 4' ' ' PHE . . . 67.99 152.82 0.13 Allowed Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 174.17 13.24 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.509 1.794 . . . . 0.0 111.013 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 6.5 p -65.39 -18.88 24.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.558 1.161 . . . . 0.0 109.283 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 9.0 t70 46.52 70.45 0.39 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 109.28 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 22.5 m -54.98 -42.83 72.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 108.302 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.8 -61.33 2.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -62.6 -48.57 80.66 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.549 1.155 . . . . 0.0 111.02 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -51.82 -33.83 37.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.427 0.722 . . . . 0.0 110.299 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.405 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 98.4 m -90.57 67.58 6.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 0.0 108.285 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.452 ' O ' ' N ' ' A' ' 18' ' ' GLU . 1.6 m -97.83 -40.3 8.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 110.376 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.594 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -68.43 -45.74 36.96 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.416 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 16' ' ' PRO . . . . . 0.594 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.02 -11.79 21.44 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.495 1.787 . . . . 0.0 111.006 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' CYS . . . . . 0.478 ' HB3' HD23 ' A' ' 20' ' ' LEU . 8.0 m -124.29 19.91 8.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 108.328 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.515 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 2.2 tt0 -67.08 -51.0 38.68 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.494 1.121 . . . . 0.0 110.331 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' PRO . . . . . 0.515 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -75.02 -42.43 0.51 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.504 1.792 . . . . 0.0 110.975 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.668 HD13 ' HA ' ' A' ' 53' ' ' ASP . 1.9 tp -53.64 -58.45 7.14 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.277 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 17.1 m -51.0 -51.86 48.69 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 110.413 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.0 -27.63 8.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -69.71 -65.37 0.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 108.289 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 5.9 mtpt -51.16 -48.52 61.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 109.343 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.434 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.2 OUTLIER -50.99 -65.98 0.46 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.31 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 10.8 tttt -39.52 -44.81 1.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.15 . . . . 0.0 109.291 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 21.9 m -67.69 -50.24 58.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 108.338 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.434 ' N ' ' O ' ' A' ' 25' ' ' GLU . . . -47.09 -41.93 18.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.117 . . . . 0.0 109.284 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 24.5 mm-40 -63.37 -51.43 65.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 110.309 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.2 -30.36 70.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 110.012 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.433 ' O ' ' CG ' ' A' ' 37' ' ' LYS . 1.8 m -98.9 48.54 0.96 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.498 1.124 . . . . 0.0 108.28 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -42.62 -35.94 1.25 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.416 ' OG1' ' N ' ' A' ' 34' ' ' SER . 19.7 p -144.42 -58.62 0.37 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.395 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.416 ' N ' ' OG1' ' A' ' 33' ' ' THR . 5.0 t 50.86 -179.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.526 1.142 . . . . 0.0 109.976 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -82.62 -43.36 17.07 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -131.75 69.31 1.48 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 109.284 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.433 ' CG ' ' O ' ' A' ' 31' ' ' CYS . 0.0 OUTLIER -44.14 -53.52 6.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.48 -69.88 0.12 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 0.0 109.286 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 33.0 m -47.18 -47.14 24.08 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 110.423 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -52.27 -63.47 1.13 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.12 . . . . 0.0 108.32 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 28.0 mtp180 -44.34 -41.72 6.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.268 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.72 -55.71 13.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.296 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 43' ' ' ASN . . . . . 0.415 ' O ' ' N ' ' A' ' 46' ' ' LYS . 2.9 m-80 -47.35 -42.28 21.17 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.449 1.093 . . . . 0.0 109.333 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 44' ' ' CYS . . . . . 0.468 ' HA ' ' CB ' ' A' ' 47' ' ' ALA . 49.3 t -47.5 -35.05 8.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 108.29 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -56.12 -41.92 76.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.282 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 46' ' ' LYS . . . . . 0.415 ' N ' ' O ' ' A' ' 43' ' ' ASN . 5.4 mmtt -88.22 -25.45 22.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 109.284 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.468 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -47.02 -61.3 1.94 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 109.294 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 9.2 m-20 -168.87 46.22 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 109.252 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 44' ' ' CYS . 1.7 m -141.52 39.47 1.71 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 108.323 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.552 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.5 OUTLIER -78.81 -48.34 1.69 Allowed Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.329 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.552 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.6 Cg_endo -74.93 -52.01 0.11 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.505 1.792 . . . . 0.0 111.032 179.934 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 78.0 mt-30 -47.02 -43.05 19.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 110.322 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 53' ' ' ASP . . . . . 0.668 ' HA ' HD13 ' A' ' 20' ' ' LEU . 9.6 t70 -64.47 -39.87 94.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 54' ' ' LYS . . . . . 0.403 ' C ' ' N ' ' A' ' 56' ' ' CYS . 18.9 mttt -61.71 -58.66 7.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.264 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 69.2 t -44.9 -28.1 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 56' ' ' CYS . . . . . 0.518 ' HB3' HD22 ' A' ' 20' ' ' LEU . 4.5 t -83.36 -59.6 2.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 108.276 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -40.49 -29.83 0.1 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.317 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.442 ' N ' ' C ' ' A' ' 56' ' ' CYS . . . -59.26 -55.61 32.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.444 ' HB2' ' CG ' ' A' ' 16' ' ' PRO . 14.7 t -52.67 -61.84 2.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 108.28 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 17.4 mtp180 -47.6 -48.57 28.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.107 . . . . 0.0 110.315 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -51.64 -36.65 46.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 111.006 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.48 -53.95 4.87 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.099 . . . . 0.0 109.321 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 46.8 t -44.13 -51.32 8.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 108.292 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 2.3 t-80 -45.09 -68.53 0.19 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.099 . . . . 0.0 109.571 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 9.4 mtpt -54.24 -47.82 71.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -44.4 -59.02 2.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.12 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 67' ' ' CYS . . . . . 0.783 ' HA ' ' HB3' ' A' ' 70' ' ' ALA . 29.5 t -55.55 -44.73 77.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.1 . . . . 0.0 108.323 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 8.4 ttm180 -44.87 -32.73 1.69 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.49 1.119 . . . . 0.0 110.347 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -101.22 -31.99 10.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.783 ' HB3' ' HA ' ' A' ' 67' ' ' CYS . . . -61.71 -74.42 0.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.288 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 3.9 m-80 -75.07 -64.81 0.97 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 109.332 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 64.1 m -76.78 164.74 25.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 108.29 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -167.8 -63.95 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.68 -38.64 77.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.125 . . . . 0.0 110.004 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -60.63 -25.06 66.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 110.234 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -137.26 82.33 29.5 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.136 . . . . 0.0 108.302 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -167.05 0.38 Allowed 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.519 1.799 . . . . 0.0 110.987 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 78' ' ' LYS . . . . . 0.485 ' O ' ' CB ' ' A' ' 79' ' ' HIS . 0.0 OUTLIER -50.94 116.03 1.79 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 79' ' ' HIS . . . . . 0.485 ' CB ' ' O ' ' A' ' 78' ' ' LYS . 1.3 t-160 85.79 179.33 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.524 1.14 . . . . 0.0 109.604 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 3.6 mp0 65.63 131.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.319 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 5.2 p80 -128.46 -51.11 1.28 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.409 1.068 . . . . 0.0 109.615 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -95.16 64.52 2.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.292 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.2 t -94.98 143.28 26.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.958 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -45.41 -63.71 0.89 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.456 1.098 . . . . 0.0 109.262 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 85' ' ' THR . . . . . 0.466 ' CG2' ' N ' ' A' ' 86' ' ' CYS . 14.1 t -59.17 -52.06 67.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 110.415 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.466 ' N ' ' CG2' ' A' ' 85' ' ' THR . 30.4 t -46.66 -64.26 0.81 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 108.297 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 36.8 mtp180 -38.63 -44.88 1.02 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 110.257 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -65.88 -56.74 10.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 39.1 t -46.07 -41.76 12.62 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 108.329 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 34.7 mtp -66.94 -61.93 1.69 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 110.966 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 40.0 tttt -47.66 -29.47 3.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.35 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 32.3 m -66.43 -55.48 15.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.15 . . . . 0.0 110.353 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 5.4 m-80 -116.83 -65.8 1.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.151 . . . . 0.0 109.327 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 3.9 m -70.58 69.28 0.41 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.512 1.132 . . . . 0.0 108.303 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 3.3 mttp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 179.989 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.431 HG23 ' N ' ' A' ' 2' ' ' SER . 1.2 tt . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' SER . . . . . 0.431 ' N ' HG23 ' A' ' 1' ' ' ILE . 0.8 OUTLIER 177.85 160.45 0.51 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.997 -179.985 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.435 ' C ' ' CG ' ' A' ' 4' ' ' PHE . 5.0 mt-10 -158.41 111.98 2.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.299 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.435 ' CG ' ' C ' ' A' ' 3' ' ' GLU . 4.7 m-85 68.67 -61.34 0.41 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 110.975 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . 64.34 154.2 0.12 Allowed Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.102 . . . . 0.0 109.31 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 153.71 41.9 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.516 1.798 . . . . 0.0 110.991 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 74.3 t -86.63 142.38 13.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.512 1.132 . . . . 0.0 109.327 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 9.7 t0 -141.73 121.53 13.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.407 ' O ' ' C ' ' A' ' 10' ' ' LYS . 7.9 m -47.04 -73.71 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.09 . . . . 0.0 108.3 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.416 ' HG3' ' N ' ' A' ' 11' ' ' GLY . 0.8 OUTLIER 38.36 -106.45 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.283 -179.946 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 11' ' ' GLY . . . . . 0.416 ' N ' ' HG3' ' A' ' 10' ' ' LYS . . . -45.68 -54.82 7.5 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.531 1.144 . . . . 0.0 110.973 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.3 mt-30 -43.13 -26.81 0.18 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 0.76 . . . . 0.0 110.327 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.412 ' N ' ' C ' ' A' ' 11' ' ' GLY . 47.3 m -104.55 52.35 0.75 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 0.0 108.31 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.429 ' O ' ' N ' ' A' ' 18' ' ' GLU . 1.6 m -110.38 -36.91 5.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 110.425 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.563 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -72.54 -47.54 9.62 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.154 . . . . 0.0 110.412 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 16' ' ' PRO . . . . . 0.563 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.03 -15.62 20.57 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.522 1.801 . . . . 0.0 111.005 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 12.5 m -116.85 11.95 14.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 108.322 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.491 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.2 OUTLIER -64.88 -51.95 53.39 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.279 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 19' ' ' PRO . . . . . 0.491 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -74.93 -40.95 0.76 Allowed 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.496 1.787 . . . . 0.0 111.022 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.443 HD22 ' CB ' ' A' ' 56' ' ' CYS . 2.9 tp -53.01 -54.97 27.29 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.351 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.7 m -53.7 -60.99 2.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.425 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.93 -29.79 9.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.9 t -65.33 -62.21 1.67 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 108.312 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.94 -47.22 74.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.409 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -53.24 -65.77 0.5 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 110.271 -179.966 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.409 ' C ' ' O ' ' A' ' 25' ' ' GLU . 3.9 tttt -39.35 -43.65 1.21 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.1 . . . . 0.0 109.314 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 2.3 m -69.44 -54.23 15.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 108.287 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -43.55 -42.99 5.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 109.322 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 38.2 mm-40 -62.61 -50.9 69.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 110.307 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.89 -22.73 65.81 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.019 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.8 m -123.07 67.59 0.98 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.572 1.17 . . . . 0.0 108.314 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.2 pt-20 -93.95 -25.82 17.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.578 1.174 . . . . 0.0 110.299 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 7.1 p -139.49 36.74 2.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.429 1.08 . . . . 0.0 110.394 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -85.72 153.01 22.62 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.553 1.158 . . . . 0.0 109.995 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -55.18 -67.89 0.24 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.095 . . . . 0.0 109.302 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -94.64 79.91 3.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.135 . . . . 0.0 109.333 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 15.7 ttmt -65.64 -58.59 5.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.346 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.2 tttt -46.09 -55.34 7.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 34.9 m -58.01 -56.48 21.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 110.388 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 29.4 t -43.16 -55.75 3.77 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.522 1.139 . . . . 0.0 108.261 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 74.8 mtm180 -59.8 -54.61 44.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 110.298 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.9 -40.78 22.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.305 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -66.07 -36.05 82.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.098 . . . . 0.0 109.328 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 44' ' ' CYS . . . . . 0.454 ' HA ' ' CB ' ' A' ' 47' ' ' ALA . 20.9 t -52.46 -29.77 26.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 108.34 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -60.48 -35.66 76.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.286 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -95.3 -18.21 21.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.12 . . . . 0.0 109.335 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.454 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -52.46 -61.1 2.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.284 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 -171.72 34.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.308 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 3.7 m -121.89 7.42 9.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 108.324 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.529 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.4 OUTLIER -55.66 -50.11 88.88 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.27 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.529 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.98 -40.3 0.95 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.516 1.798 . . . . 0.0 111.038 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 74.9 mt-30 -58.71 -44.12 90.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 110.281 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 37.6 t0 -63.97 -36.1 82.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.342 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 10.0 mttt -62.94 -56.58 15.89 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.141 . . . . 0.0 109.286 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 74.5 t -46.46 -29.97 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 109.287 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 56' ' ' CYS . . . . . 0.443 ' CB ' HD22 ' A' ' 20' ' ' LEU . 36.9 t -73.61 -61.0 1.99 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 108.264 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -41.18 -50.69 3.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 -179.93 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -41.84 -48.64 4.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.461 ' HB2' ' CG ' ' A' ' 16' ' ' PRO . 41.7 t -57.22 -65.03 0.69 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 108.246 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 7.8 mtt180 -49.83 -27.44 5.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 110.263 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.4 ttp -78.65 -34.65 46.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 111.041 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 2.2 mmtt -82.9 -60.37 2.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 6.3 t -42.95 -34.2 0.93 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 108.295 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 8.4 t-80 -62.01 -65.88 0.62 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.481 1.113 . . . . 0.0 109.604 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.412 ' HG2' ' N ' ' A' ' 66' ' ' ALA . 0.0 OUTLIER -58.21 -34.05 69.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 66' ' ' ALA . . . . . 0.412 ' N ' ' HG2' ' A' ' 65' ' ' LYS . . . -65.61 -54.03 33.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 109.332 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 67' ' ' CYS . . . . . 0.679 ' HA ' ' HB3' ' A' ' 70' ' ' ALA . 8.6 t -61.31 -40.0 92.54 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.536 1.147 . . . . 0.0 108.28 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.4 ' NE ' ' HB2' ' A' ' 76' ' ' CYS . 0.1 OUTLIER -54.4 -30.62 52.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 110.291 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -100.68 -17.41 17.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.679 ' HB3' ' HA ' ' A' ' 67' ' ' CYS . . . -79.04 -70.06 0.53 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.431 1.082 . . . . 0.0 109.327 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -78.2 -70.96 0.45 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.289 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 74.4 m -65.31 164.4 13.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 108.307 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -174.58 -41.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 109.366 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 5.0 t -89.19 -31.27 18.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.964 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 75' ' ' GLU . . . . . 0.427 ' CG ' ' HB2' ' A' ' 89' ' ' CYS . 3.4 mm-40 -78.54 -0.57 30.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 110.32 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 76' ' ' CYS . . . . . 0.4 ' HB2' ' NE ' ' A' ' 68' ' ' ARG . 1.7 m -146.61 108.83 4.12 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 108.259 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -164.61 0.24 Allowed 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.427 1.751 . . . . 0.0 111.008 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.57 135.8 33.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 4.2 m80 65.62 83.03 0.17 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.584 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -156.88 -179.5 8.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.44 1.088 . . . . 0.0 110.299 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 11.4 m80 -144.3 95.8 2.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 109.601 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 40.81 78.01 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -69.44 159.75 32.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.435 1.084 . . . . 0.0 109.958 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 65.7 t0 -52.86 -60.1 3.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.299 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -65.28 -18.91 65.69 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.511 1.132 . . . . 0.0 110.358 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.436 ' O ' ' N ' ' A' ' 89' ' ' CYS . 49.8 t -75.35 -61.79 1.78 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.123 . . . . 0.0 108.309 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 87' ' ' ARG . . . . . 0.473 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 16.1 mtp-105 -46.82 -39.15 11.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 110.341 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -66.65 -35.69 80.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 109.259 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 89' ' ' CYS . . . . . 0.436 ' N ' ' O ' ' A' ' 86' ' ' CYS . 14.6 t -71.96 -57.65 4.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.138 . . . . 0.0 108.305 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 30.3 mmm -57.72 -24.69 58.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 111.025 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 59.5 tttt -59.75 -43.45 94.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.291 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.9 m -96.0 -51.44 4.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 110.428 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 2.7 m-80 -49.32 -54.98 14.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -113.98 87.33 2.6 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.547 1.154 . . . . 0.0 108.297 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 6.7 mttp . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.324 179.964 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 49.3 mt . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -177.62 -57.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.991 -179.938 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 54.12 76.59 0.22 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.458 1.099 . . . . 0.0 110.285 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -120.65 93.57 4.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 1.137 . . . . 0.0 110.978 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -156.55 154.49 27.04 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.546 1.154 . . . . 0.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 149.95 37.78 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.466 1.772 . . . . 0.0 110.998 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.422 HG12 ' N ' ' A' ' 8' ' ' ASP . 79.6 t -46.04 160.92 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ASP . . . . . 0.445 ' O ' ' N ' ' A' ' 10' ' ' LYS . 1.8 p-10 -126.21 -45.68 1.68 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 59.0 m 70.46 -65.15 0.34 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 108.295 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 8' ' ' ASP . 2.5 tmtt? -41.07 -59.13 1.56 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.558 1.161 . . . . 0.0 109.281 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -67.67 -57.8 8.51 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.523 1.139 . . . . 0.0 110.965 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.7 mm-40 -43.34 -35.4 1.51 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 0.767 . . . . 0.0 110.314 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.4 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 87.1 m -79.84 63.61 4.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 108.26 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.439 ' O ' ' N ' ' A' ' 18' ' ' GLU . 4.1 m -97.05 -39.24 9.43 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.578 1.174 . . . . 0.0 110.398 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.586 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -68.07 -46.2 41.19 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 110.377 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 16' ' ' PRO . . . . . 0.586 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -74.99 -15.89 20.53 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.485 1.782 . . . . 0.0 110.999 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' CYS . . . . . 0.4 ' SG ' ' O ' ' A' ' 13' ' ' CYS . 14.1 m -118.89 19.4 13.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 108.29 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.483 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.6 OUTLIER -72.01 -56.54 4.46 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.298 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 19' ' ' PRO . . . . . 0.483 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -75.0 -25.66 11.66 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.512 1.796 . . . . 0.0 111.018 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.708 HD13 ' N ' ' A' ' 21' ' ' THR . 0.1 OUTLIER -71.17 -58.26 3.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.103 . . . . 0.0 109.317 179.968 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.708 ' N ' HD13 ' A' ' 20' ' ' LEU . 18.6 m -53.1 -50.3 64.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 110.433 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.01 -44.72 51.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -56.2 -58.07 9.54 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.506 1.129 . . . . 0.0 108.27 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.42 -49.31 64.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -52.74 -67.84 0.22 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 110.318 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.41 ' C ' ' O ' ' A' ' 25' ' ' GLU . 4.6 tmtt? -39.56 -39.83 0.78 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 0.0 109.277 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 60.1 m -67.67 -65.84 0.64 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 108.278 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.448 ' HB2' ' HD3' ' A' ' 41' ' ' ARG . . . -40.82 -50.25 3.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.327 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 44.5 mm-40 -51.77 -55.99 16.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.562 1.164 . . . . 0.0 110.278 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.45 -27.9 69.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 110.018 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 70.8 m -106.64 53.79 0.69 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 108.307 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -80.27 -52.54 7.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 110.278 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 23.1 p -120.83 58.32 0.95 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.14 . . . . 0.0 110.377 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -102.14 151.72 21.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 109.984 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -44.57 -66.94 0.33 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 109.279 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 80.1 m-20 -111.13 95.31 5.46 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.434 1.084 . . . . 0.0 109.335 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.13 -52.19 66.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.422 1.076 . . . . 0.0 109.341 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.45 -58.18 4.48 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 76.2 m -58.34 -53.84 53.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.118 . . . . 0.0 110.372 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 6.4 t -43.65 -62.75 1.0 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.145 . . . . 0.0 108.323 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' ARG . . . . . 0.448 ' HD3' ' HB2' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -55.05 -48.46 73.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 110.306 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -49.4 -52.5 28.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 110.325 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 2.2 m-20 -59.21 -46.25 88.95 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.426 1.079 . . . . 0.0 109.278 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 7.7 t -62.61 -26.56 68.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 108.288 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 45' ' ' LYS . . . . . 0.428 ' N ' ' O ' ' A' ' 41' ' ' ARG . 0.0 OUTLIER -68.08 -35.5 78.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 109.298 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 6.5 mmtm -92.22 -7.46 48.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -65.17 -59.78 3.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.557 1.161 . . . . 0.0 109.282 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 17.9 t0 -160.87 51.3 0.27 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.7 m -150.82 27.35 0.72 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 108.313 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.532 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.4 OUTLIER -78.02 -49.78 1.92 Allowed Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 110.345 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.75 ' O ' HG23 ' A' ' 55' ' ' VAL . 18.2 Cg_endo -74.99 -27.43 10.04 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.501 1.79 . . . . 0.0 110.972 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 45.3 mt-30 -72.43 -53.25 12.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 110.317 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 10.1 t70 -54.7 -31.51 58.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 54' ' ' LYS . . . . . 0.401 ' O ' ' C ' ' A' ' 55' ' ' VAL . 12.7 mtpt -68.7 -58.7 3.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.75 HG23 ' O ' ' A' ' 51' ' ' PRO . 91.6 t -40.56 -61.93 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 56' ' ' CYS . . . . . 0.4 ' C ' ' O ' ' A' ' 55' ' ' VAL . 9.2 t -41.52 -51.75 3.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 108.266 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.419 ' O ' ' N ' ' A' ' 61' ' ' MET . 1.4 t70 -49.77 -54.74 17.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.555 1.159 . . . . 0.0 109.291 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.424 ' O ' ' N ' ' A' ' 62' ' ' LYS . . . -45.41 -52.67 9.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 13.3 t -53.17 -61.41 2.32 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.574 1.171 . . . . 0.0 108.329 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 14.4 mtt85 -52.66 -28.51 21.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 110.274 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.419 ' N ' ' O ' ' A' ' 57' ' ' ASP . 1.1 ttp -80.04 -34.62 38.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.145 . . . . 0.0 110.993 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 62' ' ' LYS . . . . . 0.424 ' N ' ' O ' ' A' ' 58' ' ' ALA . 0.8 OUTLIER -74.42 -62.85 1.38 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 63' ' ' CYS . . . . . 0.407 ' HA ' ' HB3' ' A' ' 66' ' ' ALA . 38.1 t -44.39 -39.32 4.58 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.5 1.125 . . . . 0.0 108.278 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -53.76 -54.42 38.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.607 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -72.07 -47.15 53.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 66' ' ' ALA . . . . . 0.407 ' HB3' ' HA ' ' A' ' 63' ' ' CYS . . . -50.94 -59.85 3.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.94 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 67' ' ' CYS . . . . . 0.556 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 10.8 t -46.84 -48.39 20.95 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 108.259 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.459 ' HD2' ' CB ' ' A' ' 76' ' ' CYS . 26.0 ttp180 -56.61 -47.7 79.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.547 1.154 . . . . 0.0 110.274 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -79.4 4.41 15.48 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.517 1.136 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.556 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -95.66 -46.86 6.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.145 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 71' ' ' ASN . . . . . 0.477 ' O ' ' N ' ' A' ' 73' ' ' ALA . 6.5 m-80 -122.91 -68.41 0.89 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 72' ' ' CYS . . . . . 0.449 ' C ' ' O ' ' A' ' 68' ' ' ARG . 20.7 m -68.2 68.15 0.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.108 . . . . 0.0 108.293 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 73' ' ' ALA . . . . . 0.477 ' N ' ' O ' ' A' ' 71' ' ' ASN . . . -97.49 -14.58 21.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 109.313 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 22.8 t -107.91 -47.68 3.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 0.0 110.02 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 39.6 mm-40 -52.39 -27.97 17.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.125 . . . . 0.0 110.316 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 76' ' ' CYS . . . . . 0.459 ' CB ' ' HD2' ' A' ' 68' ' ' ARG . 5.8 m -113.01 99.34 48.39 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.148 . . . . 0.0 108.27 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -173.79 1.69 Allowed 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.494 1.786 . . . . 0.0 111.058 179.93 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.81 131.7 37.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 1.1 t60 77.3 60.28 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 0.0 109.623 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 2.3 mp0 -149.84 110.25 4.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 110.283 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 81' ' ' HIS . . . . . 0.453 ' O ' ' CB ' ' A' ' 82' ' ' LYS . 4.6 p80 -46.88 -40.03 13.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 109.624 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.453 ' CB ' ' O ' ' A' ' 81' ' ' HIS . 7.7 mttt 166.18 101.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.332 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -77.39 141.43 39.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 110.004 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -44.54 -54.97 5.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -54.17 -42.99 70.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.145 . . . . 0.0 110.385 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 18.9 t -59.86 -68.58 0.27 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 108.334 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 61.8 mtp180 -39.11 -39.02 0.53 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 0.0 110.276 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 88' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 92' ' ' THR . . . -67.47 -54.92 16.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.269 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 48.9 t -47.32 -39.08 14.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 108.325 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 28.3 mtp -69.4 -62.9 1.19 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 111.039 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 35.5 tttt -55.56 -20.12 12.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 0.0 109.253 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 92' ' ' THR . . . . . 0.448 ' N ' ' O ' ' A' ' 88' ' ' ALA . 22.2 m -71.46 -56.85 5.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 110.43 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 1.2 p30 -131.17 -56.13 1.03 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.321 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -70.64 70.16 0.45 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 108.329 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 30.8 tttt . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.439 1.087 . . . . 0.0 109.321 -179.999 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 30.0 mm . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -70.81 86.18 0.68 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 110.01 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.8 pt-20 -64.34 -34.09 77.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.143 . . . . 0.0 110.311 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER 41.21 93.16 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 110.997 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -154.58 158.49 32.27 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.496 1.123 . . . . 0.0 109.344 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 167.77 26.32 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.54 1.811 . . . . 0.0 111.012 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 9.2 t -61.1 147.53 10.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.265 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 10' ' ' LYS . 0.7 OUTLIER -105.25 -37.19 6.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.278 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.451 ' O ' ' N ' ' A' ' 13' ' ' CYS . 66.7 m 70.6 -61.75 0.46 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.562 1.164 . . . . 0.0 108.265 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 8' ' ' ASP . 0.1 OUTLIER -39.02 -77.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.562 1.163 . . . . 0.0 109.297 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -46.54 -53.98 9.3 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.516 1.135 . . . . 0.0 111.02 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 6.3 mm-40 -53.02 -21.69 4.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 0.75 . . . . 0.0 110.35 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.451 ' N ' ' O ' ' A' ' 9' ' ' CYS . 89.4 m -97.96 60.53 1.48 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 108.306 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.429 ' O ' ' N ' ' A' ' 18' ' ' GLU . 3.1 m -108.46 -43.16 4.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.455 1.097 . . . . 0.0 110.372 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.578 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -68.04 -47.14 41.54 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 110.387 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 16' ' ' PRO . . . . . 0.578 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.4 Cg_endo -75.02 -10.05 21.01 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.455 1.766 . . . . 0.0 110.997 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' CYS . . . . . 0.489 ' HB3' HD12 ' A' ' 20' ' ' LEU . 38.8 m -124.68 20.02 8.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 108.312 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.487 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 1.0 OUTLIER -69.7 -56.61 7.61 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.488 1.117 . . . . 0.0 110.289 -179.971 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 19' ' ' PRO . . . . . 0.487 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.96 -30.83 6.81 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.499 1.789 . . . . 0.0 111.008 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.906 HD13 ' N ' ' A' ' 21' ' ' THR . 0.1 OUTLIER -66.67 -55.95 12.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.329 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.906 ' N ' HD13 ' A' ' 20' ' ' LEU . 54.7 m -53.39 -52.46 59.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.144 . . . . 0.0 110.366 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.61 -47.34 49.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.128 . . . . 0.0 109.353 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.9 t -52.59 -55.19 24.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 108.348 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 10.4 mtpt -59.94 -53.2 60.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.438 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -51.54 -65.53 0.54 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 110.308 179.995 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.416 ' C ' ' O ' ' A' ' 25' ' ' GLU . 4.2 tmtt? -39.49 -45.46 1.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.27 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 54.7 m -67.65 -49.2 64.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 108.299 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.438 ' N ' ' O ' ' A' ' 25' ' ' GLU . . . -52.11 -39.95 60.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.313 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 29.6 mm-40 -67.8 -56.42 9.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 110.292 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -55.94 -23.13 30.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.966 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.8 m -122.05 66.15 0.92 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 108.289 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -87.76 -49.52 7.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 110.263 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.492 ' O ' HG23 ' A' ' 33' ' ' THR . 11.2 t -121.13 47.39 1.84 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 110.398 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -92.52 149.14 21.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.017 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -47.19 -65.73 0.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.532 1.145 . . . . 0.0 109.304 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -100.09 77.57 2.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 109.315 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.2 tttm -64.26 -64.36 0.9 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 14.4 tptt -41.52 -57.32 2.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.092 . . . . 0.0 109.298 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 47.2 m -53.36 -56.74 14.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 0.0 110.434 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 29.8 t -49.73 -65.11 0.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 108.28 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 41.9 mtp180 -46.35 -35.77 5.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 110.268 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.84 -49.13 41.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 110.294 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 43' ' ' ASN . . . . . 0.415 ' O ' ' N ' ' A' ' 47' ' ' ALA . 1.2 t-20 -53.6 -32.56 51.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 109.293 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 44' ' ' CYS . . . . . 0.625 ' O ' ' HB3' ' A' ' 47' ' ' ALA . 45.2 t -42.41 -42.19 3.14 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.514 1.134 . . . . 0.0 108.248 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.76 -52.63 64.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.545 1.153 . . . . 0.0 109.335 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 29.5 mmtm -72.41 -8.54 55.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.322 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.625 ' HB3' ' O ' ' A' ' 44' ' ' CYS . . . -77.64 -61.01 2.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.13 . . . . 0.0 109.316 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 5.4 t70 -175.53 49.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.09 . . . . 0.0 109.304 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.537 ' SG ' ' SG ' ' A' ' 44' ' ' CYS . 1.7 m -148.01 28.19 0.93 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 108.308 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.54 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 2.3 mm-40 -76.85 -48.84 2.68 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 110.291 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.54 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -75.03 -29.22 8.41 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.455 1.766 . . . . 0.0 111.018 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 62.2 mt-30 -70.5 -52.04 24.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 110.283 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' ASP . . . . . 0.445 ' HA ' ' CD2' ' A' ' 20' ' ' LEU . 8.3 t70 -56.51 -36.39 69.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 1.3 mttm -62.28 -57.43 11.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.313 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.523 ' O ' ' HB3' ' A' ' 58' ' ' ALA . 10.5 t -47.1 -45.61 8.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.141 . . . . 0.0 109.269 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 56' ' ' CYS . . . . . . . . . . . . . 45.9 t -60.09 -53.96 51.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.561 1.163 . . . . 0.0 108.33 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -48.36 -41.02 27.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.946 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.523 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -54.41 -46.82 73.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 38.0 t -56.05 -55.2 35.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 108.332 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 60' ' ' ARG . . . . . 0.422 ' NH2' ' HE2' ' A' ' 10' ' ' LYS . 13.8 mtt180 -60.13 -21.01 61.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.293 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.5 ttp -87.05 -35.86 18.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 111.032 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.26 -54.23 8.13 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 5.9 t -43.83 -57.45 3.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.098 . . . . 0.0 108.302 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.1 t-80 -39.62 -59.8 1.07 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.597 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.435 ' O ' ' N ' ' A' ' 68' ' ' ARG . 0.1 OUTLIER -61.89 -49.09 77.61 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -47.98 -42.88 28.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 109.277 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 19.7 t -69.47 -32.96 72.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 108.263 -179.952 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.435 ' N ' ' O ' ' A' ' 65' ' ' LYS . 0.9 OUTLIER -65.15 -29.94 70.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.289 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -95.22 -37.7 10.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.314 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -68.27 -89.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.133 . . . . 0.0 109.339 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 10.4 m-80 -54.36 -67.23 0.28 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.295 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 55.8 m -76.03 161.53 28.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 0.0 108.314 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -177.6 -39.95 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.482 1.114 . . . . 0.0 109.308 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -106.11 -13.19 15.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 110.062 179.933 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -84.32 -21.15 31.09 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.5 1.125 . . . . 0.0 110.313 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 4.8 m -122.01 96.69 46.53 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 108.31 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -173.39 1.55 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.478 1.778 . . . . 0.0 110.984 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 9.6 tptt -85.78 135.15 33.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.298 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 79' ' ' HIS . . . . . 0.4 ' O ' ' CB ' ' A' ' 80' ' ' GLU . 0.5 OUTLIER 58.12 103.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 0.0 109.581 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 80' ' ' GLU . . . . . 0.4 ' CB ' ' O ' ' A' ' 79' ' ' HIS . 0.0 OUTLIER 167.1 -30.75 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.296 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 15.5 m80 77.93 -146.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.553 1.158 . . . . 0.0 109.636 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.12 84.95 0.35 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.343 179.929 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.411 ' N ' ' HB3' ' A' ' 86' ' ' CYS . 0.1 OUTLIER -68.0 160.58 28.43 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.124 . . . . 0.0 110.01 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -53.31 -63.01 1.29 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 109.28 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 1.3 t -62.84 -19.97 64.61 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.488 1.118 . . . . 0.0 110.398 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.411 ' HB3' ' N ' ' A' ' 83' ' ' SER . 53.5 t -74.9 -62.75 1.44 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 108.279 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 87' ' ' ARG . . . . . 0.431 ' O ' ' CB ' ' A' ' 91' ' ' LYS . 70.7 mtp180 -47.46 -37.31 11.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.259 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -67.41 -43.07 82.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 17.1 t -64.62 -54.24 34.97 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 108.307 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 84.3 mtp -64.43 -27.89 69.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 110.97 -179.954 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 91' ' ' LYS . . . . . 0.431 ' CB ' ' O ' ' A' ' 87' ' ' ARG . 5.7 tttt -57.27 -55.21 37.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.282 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 16.2 m -78.22 -58.67 3.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.386 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 41.8 m-80 -56.57 -69.5 0.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 109.308 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 4.4 m -76.54 70.03 3.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 108.325 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.322 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.588 HG23 ' O ' ' A' ' 1' ' ' ILE . 4.7 tt . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.249 -0.649 . . . . 0.0 109.249 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -117.7 100.78 7.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.001 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER 175.45 115.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 0.0 110.262 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 37.3 m-85 39.55 86.33 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 111.017 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.518 ' HB1' ' HD2' ' A' ' 6' ' ' PRO . . . -154.51 165.23 18.5 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.518 ' HD2' ' HB1' ' A' ' 5' ' ' ALA . 18.3 Cg_endo -74.97 161.19 39.26 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.482 1.78 . . . . 0.0 111.001 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.534 HG11 ' SG ' ' A' ' 67' ' ' CYS . 73.9 t -71.13 154.99 7.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ASP . . . . . 0.459 ' O ' ' N ' ' A' ' 10' ' ' LYS . 23.9 t0 -115.18 -40.51 3.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.302 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.401 ' O ' ' C ' ' A' ' 10' ' ' LYS . 1.6 m 66.99 -73.49 0.08 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 108.283 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 8' ' ' ASP . 0.4 OUTLIER -39.86 -49.34 2.39 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.29 -179.971 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -69.68 -54.18 13.4 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.504 1.128 . . . . 0.0 111.016 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -49.42 -25.85 2.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 0.748 . . . . 0.0 110.26 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.401 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 91.9 m -90.68 59.15 4.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 108.3 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.4 m -94.54 -34.76 12.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.161 . . . . 0.0 110.38 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.577 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -70.02 -46.68 22.69 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 110.374 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 16' ' ' PRO . . . . . 0.577 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.02 -22.83 14.37 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.476 1.777 . . . . 0.0 110.984 -179.938 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 13' ' ' CYS . 6.9 m -112.92 24.99 11.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.442 1.089 . . . . 0.0 108.281 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.512 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.1 OUTLIER -77.55 -51.01 1.95 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 110.317 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 19' ' ' PRO . . . . . 0.512 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -75.02 -35.46 3.11 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.456 1.766 . . . . 0.0 110.974 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.499 HD22 ' HB3' ' A' ' 56' ' ' CYS . 2.0 tp -60.54 -63.2 1.38 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.446 1.091 . . . . 0.0 109.299 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 5.3 m -43.33 -55.06 4.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 110.397 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.04 -35.04 32.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.443 ' N ' ' O ' ' A' ' 20' ' ' LEU . 1.8 t -67.65 -56.26 10.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 1.124 . . . . 0.0 108.297 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -52.8 -47.65 67.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.287 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.406 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.4 OUTLIER -55.81 -68.78 0.17 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 110.321 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.3 OUTLIER -39.94 -40.33 1.0 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 0.0 109.333 179.957 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 27' ' ' CYS . . . . . 0.405 ' O ' ' C ' ' A' ' 28' ' ' ALA . 86.3 m -67.07 -60.41 2.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 108.342 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.405 ' C ' ' O ' ' A' ' 27' ' ' CYS . . . -40.21 -55.6 2.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 109.286 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 12.6 mm-40 -50.49 -52.77 35.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.322 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.38 -30.44 71.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.03 179.943 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 70.1 m -96.87 47.0 1.04 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 108.352 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -74.89 -46.83 33.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.143 . . . . 0.0 110.324 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 11.1 p -109.47 38.55 2.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.13 . . . . 0.0 110.389 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 93.4 p -78.16 143.79 36.93 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.505 1.128 . . . . 0.0 110.011 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -64.8 -39.23 93.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -135.87 84.31 2.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.307 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 21.7 mtpt -40.77 -54.04 2.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.279 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -45.03 -61.17 1.73 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 109.266 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 19.5 m -53.81 -60.54 3.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 110.377 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 12.9 t -44.96 -66.71 0.36 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 108.289 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -42.43 -57.27 2.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 110.307 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.66 -53.97 33.03 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.481 1.113 . . . . 0.0 110.25 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 5.3 m120 -54.23 -45.95 72.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.304 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 10.9 t -63.59 -32.12 73.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 108.291 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -62.9 -21.51 66.07 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 11.0 tppt? -91.0 -24.32 20.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -49.28 -60.94 2.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.273 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 19.7 t0 -162.9 49.71 0.16 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.542 1.151 . . . . 0.0 109.286 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.7 m -137.9 20.68 2.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 108.327 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.527 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.7 OUTLIER -78.11 -50.28 1.81 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.12 . . . . 0.0 110.314 180.0 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.605 ' O ' HG23 ' A' ' 55' ' ' VAL . 18.2 Cg_endo -75.02 -23.39 13.8 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.48 1.779 . . . . 0.0 110.975 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 57.4 mt-30 -76.77 -50.25 13.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 110.286 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 31.2 t0 -59.72 -35.49 74.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.46 1.1 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 19.8 mttt -62.7 -58.08 8.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.569 1.168 . . . . 0.0 109.307 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.605 HG23 ' O ' ' A' ' 51' ' ' PRO . 79.8 t -48.54 -38.79 9.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.252 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 56' ' ' CYS . . . . . 0.499 ' HB3' HD22 ' A' ' 20' ' ' LEU . 26.8 t -71.49 -57.99 3.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 108.323 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -40.65 -44.49 2.15 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.145 . . . . 0.0 109.281 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -55.7 -61.44 2.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.4 ' SG ' ' CG ' ' A' ' 16' ' ' PRO . 48.6 t -46.16 -57.85 4.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 108.292 179.944 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 60' ' ' ARG . . . . . 0.449 ' CZ ' ' SG ' ' A' ' 56' ' ' CYS . 15.9 mtt85 -55.02 -38.92 68.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.436 1.085 . . . . 0.0 110.327 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.1 ttp -67.18 -53.77 27.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 110.97 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 1.6 mptt -61.65 -50.78 71.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 1.15 . . . . 0.0 109.282 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 63' ' ' CYS . . . . . 0.468 ' HA ' ' HB3' ' A' ' 66' ' ' ALA . 5.2 t -50.6 -43.69 56.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 108.304 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -47.04 -50.05 20.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 0.0 109.616 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.454 ' O ' ' N ' ' A' ' 68' ' ' ARG . 1.4 ttpp -77.98 -50.74 11.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 66' ' ' ALA . . . . . 0.468 ' HB3' ' HA ' ' A' ' 63' ' ' CYS . . . -47.35 -33.96 6.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 67' ' ' CYS . . . . . 0.656 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 1.8 t -78.69 -37.16 42.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.114 . . . . 0.0 108.306 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.454 ' N ' ' O ' ' A' ' 65' ' ' LYS . 0.0 OUTLIER -59.8 -46.5 89.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.107 . . . . 0.0 110.29 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.416 ' HB2' HH12 ' A' ' 68' ' ' ARG . . . -74.29 -10.14 59.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 109.252 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.656 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -71.26 -67.18 0.53 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 0.0 109.286 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 18.7 m120 -100.42 -63.86 1.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 72' ' ' CYS . . . . . 0.507 ' O ' ' HB2' ' A' ' 73' ' ' ALA . 71.1 m -55.62 173.73 0.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 108.315 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 73' ' ' ALA . . . . . 0.507 ' HB2' ' O ' ' A' ' 72' ' ' CYS . . . 175.19 -50.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 109.284 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -96.32 -40.57 9.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 109.99 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 18.6 mp0 -51.26 -21.47 2.13 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 110.286 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 2.5 m -126.35 102.35 26.89 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 108.307 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -171.37 0.96 Allowed 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.46 1.768 . . . . 0.0 111.009 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.33 -44.65 68.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.35 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -92.24 -176.75 4.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 109.608 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER 63.71 126.69 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 110.265 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 5.5 p-80 -105.6 -37.44 6.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.532 1.145 . . . . 0.0 109.648 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.76 60.9 1.69 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.333 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 7.6 t -66.21 150.6 48.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.978 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -47.6 -47.08 28.92 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.545 1.153 . . . . 0.0 109.31 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 85' ' ' THR . . . . . 0.411 ' O ' ' HB3' ' A' ' 88' ' ' ALA . 14.5 t -71.39 -47.66 54.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.403 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.411 ' O ' ' C ' ' A' ' 87' ' ' ARG . 20.0 t -54.76 -63.42 1.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 108.317 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 87' ' ' ARG . . . . . 0.411 ' C ' ' O ' ' A' ' 86' ' ' CYS . 46.3 mtp180 -38.21 -35.84 0.19 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 88' ' ' ALA . . . . . 0.427 ' O ' ' N ' ' A' ' 91' ' ' LYS . . . -75.28 -63.32 1.3 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 89' ' ' CYS . . . . . 0.449 ' O ' ' ND2' ' A' ' 93' ' ' ASN . 11.8 t -45.06 -52.51 8.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 108.293 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 90' ' ' MET . . . . . 0.455 ' O ' ' N ' ' A' ' 94' ' ' CYS . 52.4 mmm -49.82 -33.6 17.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.424 1.077 . . . . 0.0 111.036 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 91' ' ' LYS . . . . . 0.427 ' N ' ' O ' ' A' ' 88' ' ' ALA . 0.0 OUTLIER -85.05 -46.38 11.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 92' ' ' THR . . . . . 0.419 ' N ' ' HD2' ' A' ' 91' ' ' LYS . 2.6 m -42.51 -28.02 0.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.417 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 93' ' ' ASN . . . . . 0.449 ' ND2' ' O ' ' A' ' 89' ' ' CYS . 0.4 OUTLIER -122.79 -57.21 1.73 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 94' ' ' CYS . . . . . 0.455 ' N ' ' O ' ' A' ' 90' ' ' MET . 0.9 OUTLIER -93.55 -143.55 0.23 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.522 1.139 . . . . 0.0 108.271 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 5.2 tttt . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 109.282 -179.986 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 2.7 pt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.273 -0.639 . . . . 0.0 109.273 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.6 t -140.88 117.5 10.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.018 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -161.55 143.66 11.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.545 1.153 . . . . 0.0 110.297 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER 51.1 179.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 110.998 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . 60.04 157.68 0.1 Allowed Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 177.76 8.16 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.538 1.809 . . . . 0.0 111.003 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -89.89 151.01 3.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.529 1.143 . . . . 0.0 109.26 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -105.52 172.16 6.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.245 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 62.5 m -145.76 -48.6 0.22 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 108.287 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.0 -64.31 0.81 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -58.31 -60.99 7.93 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.513 1.133 . . . . 0.0 110.993 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.2 mm100 -41.36 -32.44 0.31 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 0.768 . . . . 0.0 110.262 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 69.8 m -90.92 65.07 5.61 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.138 . . . . 0.0 108.29 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.448 ' O ' ' N ' ' A' ' 18' ' ' GLU . 3.1 m -108.14 -46.44 3.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.434 1.084 . . . . 0.0 110.408 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.583 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -65.35 -46.68 70.81 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.56 1.162 . . . . 0.0 110.39 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 16' ' ' PRO . . . . . 0.583 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -74.99 -7.77 19.48 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.535 1.808 . . . . 0.0 110.983 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 66.8 m -125.76 18.61 7.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 108.319 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.483 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.4 OUTLIER -69.86 -56.45 7.55 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.305 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 19' ' ' PRO . . . . . 0.483 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.95 -28.42 9.28 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.514 1.797 . . . . 0.0 110.988 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.709 HD22 ' O ' ' A' ' 20' ' ' LEU . 0.1 OUTLIER -69.04 -58.25 4.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.101 . . . . 0.0 109.267 -179.935 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.656 ' N ' HD13 ' A' ' 20' ' ' LEU . 23.9 m -53.57 -51.46 62.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.391 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.91 -41.37 45.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.105 . . . . 0.0 109.279 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -59.64 -56.31 23.44 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 0.0 108.304 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 2.1 mttm -57.35 -46.74 83.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.284 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.416 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.2 OUTLIER -55.18 -67.27 0.29 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 110.308 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.416 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.44 -37.77 0.5 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 85.3 m -70.39 -58.95 3.17 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.473 1.108 . . . . 0.0 108.298 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -41.18 -50.37 3.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 27.6 mm-40 -53.3 -56.13 19.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.339 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.59 -31.63 70.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.006 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.405 ' O ' ' CG ' ' A' ' 37' ' ' LYS . 73.1 m -101.45 53.85 0.83 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 108.308 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -78.22 -64.86 1.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 110.324 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.656 ' O ' HG23 ' A' ' 33' ' ' THR . 12.0 t -101.64 50.95 0.84 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.474 1.108 . . . . 0.0 110.434 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -97.98 140.55 32.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.549 1.156 . . . . 0.0 110.036 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -42.08 -70.43 0.11 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.328 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 44.9 m-20 -105.74 92.19 4.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 109.311 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.405 ' CG ' ' O ' ' A' ' 31' ' ' CYS . 0.0 OUTLIER -58.47 -48.86 79.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.428 1.08 . . . . 0.0 109.272 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -48.37 -62.03 1.7 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.107 . . . . 0.0 109.269 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 60.6 m -55.3 -53.19 59.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.418 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 6.3 t -43.92 -59.75 2.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 108.28 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 41' ' ' ARG . . . . . 0.45 ' O ' ' N ' ' A' ' 45' ' ' LYS . 10.8 mtm180 -55.32 -54.05 48.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 0.0 110.26 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -44.46 -56.95 3.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.11 . . . . 0.0 110.302 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 2.1 m-20 -55.87 -43.47 77.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.555 1.16 . . . . 0.0 109.306 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 5.1 t -65.76 -23.16 66.67 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.123 . . . . 0.0 108.276 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 41' ' ' ARG . 0.0 OUTLIER -71.82 -38.42 70.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 109.302 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -87.19 -11.34 50.15 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.535 1.147 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -60.88 -56.18 24.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.107 . . . . 0.0 109.298 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 8.1 t0 -161.63 47.44 0.19 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.096 . . . . 0.0 109.332 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -149.81 32.83 0.69 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.519 1.137 . . . . 0.0 108.283 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.555 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 1.1 mt-10 -78.07 -48.68 2.03 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 110.311 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.555 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.98 -31.54 6.16 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.491 1.785 . . . . 0.0 111.013 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 56.3 mt-30 -68.39 -53.84 21.19 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.464 1.102 . . . . 0.0 110.302 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -54.08 -35.48 62.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.27 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -66.0 -61.53 1.99 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.354 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.584 ' O ' ' HB3' ' A' ' 58' ' ' ALA . 39.9 t -42.16 -51.29 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.29 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 56' ' ' CYS . . . . . 0.514 ' SG ' HD12 ' A' ' 20' ' ' LEU . 16.4 t -51.34 -62.52 1.57 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 108.306 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -41.02 -49.67 3.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 109.297 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.584 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -46.34 -52.88 11.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.273 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 45.6 t -51.93 -61.84 2.01 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 0.0 108.268 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 1.5 mtm105 -52.0 -31.61 30.29 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 110.326 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.6 ttp -76.71 -34.49 58.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.988 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 62' ' ' LYS . . . . . 0.432 ' N ' ' O ' ' A' ' 58' ' ' ALA . 0.1 OUTLIER -76.91 -56.71 4.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.298 -179.993 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 25.3 t -41.85 -56.8 2.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 108.3 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.6 t60 -41.94 -68.96 0.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.622 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 18.4 mtmt -52.71 -52.9 54.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.257 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 66' ' ' ALA . . . . . 0.407 ' O ' ' N ' ' A' ' 70' ' ' ALA . . . -44.39 -58.8 2.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.92 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 67' ' ' CYS . . . . . 0.461 ' HA ' ' HB3' ' A' ' 70' ' ' ALA . 3.9 t -45.02 -54.68 6.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 108.323 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 21.0 ttp180 -45.34 -33.26 2.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 110.27 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.4 ' N ' ' O ' ' A' ' 66' ' ' ALA . . . -89.83 -32.63 16.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.461 ' HB3' ' HA ' ' A' ' 67' ' ' CYS . . . -72.92 -84.69 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 71' ' ' ASN . . . . . 0.444 ' ND2' ' OD1' ' A' ' 93' ' ' ASN . 0.8 OUTLIER -58.63 -70.71 0.14 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.349 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 63.9 m -67.27 164.74 17.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 108.275 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -171.9 -58.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 1.137 . . . . 0.0 109.27 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -79.57 -33.84 41.39 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 0.0 109.957 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.0 mp0 -69.56 -13.99 62.61 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.133 . . . . 0.0 110.305 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -143.77 99.89 5.13 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 108.3 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -70.0 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.481 1.78 . . . . 0.0 110.995 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 50.4 tptt -157.75 -57.85 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 79' ' ' HIS . . . . . 0.444 ' O ' ' N ' ' A' ' 81' ' ' HIS . 0.5 OUTLIER -73.69 -178.13 3.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 109.632 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 80' ' ' GLU . . . . . 0.432 ' HB2' ' O ' ' A' ' 79' ' ' HIS . 4.5 mm-40 68.68 -59.0 0.47 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 110.295 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 81' ' ' HIS . . . . . 0.444 ' N ' ' O ' ' A' ' 79' ' ' HIS . 15.1 m80 73.36 -59.34 0.57 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.458 1.099 . . . . 0.0 109.622 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.0 53.52 0.69 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.305 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 5.3 t -68.15 160.04 29.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 109.958 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -48.96 -58.59 4.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 7.1 t -62.05 -44.81 95.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.48 1.113 . . . . 0.0 110.393 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.4 ' O ' ' N ' ' A' ' 89' ' ' CYS . 29.9 t -53.91 -66.56 0.37 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 108.278 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 87' ' ' ARG . . . . . 0.449 ' O ' ' N ' ' A' ' 91' ' ' LYS . 46.1 mtp180 -45.5 -43.93 12.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.123 . . . . 0.0 110.284 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -62.07 -39.28 91.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.272 -179.954 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 89' ' ' CYS . . . . . 0.401 ' SG ' ' ND2' ' A' ' 93' ' ' ASN . 21.1 t -70.83 -56.7 5.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 108.283 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 68.1 mtp -59.2 -27.84 66.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 111.023 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 91' ' ' LYS . . . . . 0.449 ' N ' ' O ' ' A' ' 87' ' ' ARG . 0.0 OUTLIER -50.04 -47.88 53.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.348 179.975 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.0 m -100.54 -58.55 1.88 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 0.0 110.422 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 93' ' ' ASN . . . . . 0.444 ' OD1' ' ND2' ' A' ' 71' ' ' ASN . 26.4 m-80 -44.69 -54.84 5.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 109.349 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 61.4 m -96.14 79.04 3.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 108.247 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.151 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 3.3 mp . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.2 m -53.04 -55.83 20.8 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.988 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 63.29 146.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.591 ' CE1' ' OD1' ' A' ' 93' ' ' ASN . 0.2 OUTLIER -39.15 -52.74 1.9 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.1 . . . . 0.0 110.999 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . 64.2 95.23 0.05 OUTLIER Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 153.12 41.67 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.522 1.801 . . . . 0.0 111.035 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 48.1 t -54.34 -24.42 12.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 0.0 109.308 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 22.5 m-20 59.95 154.38 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.134 . . . . 0.0 109.281 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 32.4 m -138.37 -52.08 0.59 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.457 1.098 . . . . 0.0 108.309 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 1.3 tttp -45.09 -70.09 0.11 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.118 . . . . 0.0 109.313 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -48.78 -62.57 4.43 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.537 1.148 . . . . 0.0 110.988 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 3.7 mm100 -41.29 -37.93 1.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.551 0.795 . . . . 0.0 110.328 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.401 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 84.7 m -84.35 61.23 6.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 108.289 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.5 m -94.62 -33.39 13.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 110.371 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.585 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -72.93 -46.48 8.6 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.574 1.172 . . . . 0.0 110.377 -179.958 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 16' ' ' PRO . . . . . 0.585 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -74.96 -17.92 19.25 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.513 1.796 . . . . 0.0 111.031 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 13' ' ' CYS . 8.6 m -117.36 23.01 12.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 108.302 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.508 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.3 OUTLIER -76.66 -51.5 2.34 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 110.261 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 19' ' ' PRO . . . . . 0.508 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -75.01 -36.04 2.78 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.503 1.791 . . . . 0.0 110.973 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.661 HD13 ' HA ' ' A' ' 53' ' ' ASP . 1.9 tp -60.08 -65.39 0.69 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.088 . . . . 0.0 109.327 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.3 m -41.07 -59.81 1.38 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 110.36 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.43 -39.29 47.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.317 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.415 ' N ' ' O ' ' A' ' 20' ' ' LEU . 1.8 t -54.34 -58.35 7.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 108.285 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 9.1 mtpp -59.55 -53.5 57.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.343 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.413 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -49.02 -64.59 0.76 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.508 1.13 . . . . 0.0 110.264 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.413 ' C ' ' O ' ' A' ' 25' ' ' GLU . 10.3 tttt -39.41 -41.66 0.98 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.293 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' CYS . . . . . 0.405 ' O ' ' N ' ' A' ' 30' ' ' SER . 2.9 m -72.51 -56.42 5.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 108.294 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -42.94 -47.94 5.79 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 23.4 mm-40 -63.69 -39.71 94.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' SER . . . . . 0.405 ' N ' ' O ' ' A' ' 27' ' ' CYS . 0.2 OUTLIER -90.79 23.02 3.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 0.0 110.005 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.49 ' O ' ' CB ' ' A' ' 37' ' ' LYS . 2.3 m -161.01 35.58 0.15 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 108.315 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -82.65 -62.47 1.6 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.294 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 58.0 p -49.36 -26.89 3.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 110.426 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -46.36 139.02 5.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.159 . . . . 0.0 110.081 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -60.72 -44.3 96.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 109.336 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -116.59 56.46 0.79 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.316 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.49 ' CB ' ' O ' ' A' ' 31' ' ' CYS . 0.3 OUTLIER -41.39 -35.74 0.72 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.13 . . . . 0.0 109.265 -179.953 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -50.04 -63.54 1.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 39' ' ' THR . . . . . 0.406 ' O ' ' N ' ' A' ' 43' ' ' ASN . 25.7 m -39.69 -57.76 1.46 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 110.406 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.447 ' O ' ' N ' ' A' ' 43' ' ' ASN . 38.9 t -56.97 -64.23 0.95 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 108.299 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 69.3 mtp180 -41.2 -46.42 3.1 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.139 . . . . 0.0 110.351 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 86.2 mtm180 -69.93 -36.75 75.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.292 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 43' ' ' ASN . . . . . 0.447 ' N ' ' O ' ' A' ' 40' ' ' CYS . 0.8 OUTLIER -66.88 -22.84 65.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.156 . . . . 0.0 109.265 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 12.3 t -62.72 -30.48 71.45 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 108.32 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -61.48 -33.33 73.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.326 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 20.7 mmtm -95.47 -13.61 24.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.103 . . . . 0.0 109.256 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -61.54 -60.88 3.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.341 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -172.95 47.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 109.296 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 2.4 m -137.02 18.06 3.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 108.321 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.541 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.4 OUTLIER -62.91 -49.49 81.62 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 110.335 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.541 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.4 Cg_endo -74.99 -35.58 3.07 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.512 1.796 . . . . 0.0 111.027 179.941 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 76.0 mt-30 -64.71 -51.03 64.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 110.263 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 53' ' ' ASP . . . . . 0.661 ' HA ' HD13 ' A' ' 20' ' ' LEU . 7.5 t70 -56.97 -39.25 74.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 21.5 mttm -60.38 -61.8 2.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.495 HG23 ' O ' ' A' ' 51' ' ' PRO . 71.4 t -40.87 -32.4 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 56' ' ' CYS . . . . . 0.553 ' HB3' HD22 ' A' ' 20' ' ' LEU . 15.9 t -78.39 -54.32 6.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.397 1.061 . . . . 0.0 108.279 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -42.44 -58.98 2.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -40.42 -60.54 1.08 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 42.0 t -45.08 -57.23 4.02 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.53 1.144 . . . . 0.0 108.322 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 60' ' ' ARG . . . . . 0.447 ' HB3' ' NH1' ' A' ' 60' ' ' ARG . 7.6 mtp-105 -55.46 -39.47 70.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.125 . . . . 0.0 110.275 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -66.68 -47.99 70.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.982 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.65 -55.98 14.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 0.0 109.316 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 63' ' ' CYS . . . . . 0.406 ' O ' ' C ' ' A' ' 64' ' ' HIS . 37.9 t -42.74 -59.27 2.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 108.293 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.406 ' C ' ' O ' ' A' ' 63' ' ' CYS . 0.5 OUTLIER -39.65 -54.28 2.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.58 1.175 . . . . 0.0 109.583 -179.98 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 13.6 ttpt -65.57 -44.84 85.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.557 1.161 . . . . 0.0 109.309 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -53.41 -59.81 4.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 0.0 109.28 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 67' ' ' CYS . . . . . 0.504 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 42.5 t -49.02 -47.32 44.62 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 0.0 108.283 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.402 ' O ' ' O ' ' A' ' 72' ' ' CYS . 0.0 OUTLIER -57.05 -45.57 83.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 110.319 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -80.81 3.43 22.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 109.293 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.504 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -95.53 -57.05 2.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.273 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 71' ' ' ASN . . . . . 0.417 ' O ' ' N ' ' A' ' 73' ' ' ALA . 0.8 OUTLIER -102.41 -62.97 1.2 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 0.0 109.351 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 72' ' ' CYS . . . . . 0.402 ' O ' ' O ' ' A' ' 68' ' ' ARG . 5.4 m -70.6 62.9 0.26 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 108.271 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 73' ' ' ALA . . . . . 0.417 ' N ' ' O ' ' A' ' 71' ' ' ASN . . . -80.33 -41.86 24.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -92.14 -43.98 9.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.97 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.9 mp0 -49.24 -29.39 5.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 110.314 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 3.6 m -115.73 102.24 54.13 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 108.32 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -177.41 3.43 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.48 1.779 . . . . 0.0 110.981 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 13.5 tttp -78.33 -60.48 2.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 1.3 t-80 -43.31 -71.12 0.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 0.0 109.584 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.12 -177.22 1.63 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.325 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 62.2 m-70 -152.06 -47.71 0.11 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.121 . . . . 0.0 109.622 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.92 72.53 0.78 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.132 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 22.3 p -91.46 157.03 17.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 109.994 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 -56.1 -41.44 75.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.318 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 2.0 t -67.97 -39.64 83.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 110.377 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 48.9 t -66.92 -59.44 3.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 108.315 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 33.2 mtp85 -43.43 -53.85 5.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 110.283 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 88' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 92' ' ' THR . . . -58.69 -45.85 88.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.268 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 54.0 t -55.22 -47.49 75.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 108.327 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 24.3 mtp -67.7 -36.4 80.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 110.974 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 35.7 tttt -76.05 -16.65 59.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.251 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 92' ' ' THR . . . . . 0.634 HG22 ' OD1' ' A' ' 93' ' ' ASN . 50.0 m -81.52 -58.34 3.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 0.0 110.383 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 93' ' ' ASN . . . . . 0.634 ' OD1' HG22 ' A' ' 92' ' ' THR . 0.0 OUTLIER -155.54 80.16 1.03 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 109.321 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 94' ' ' CYS . . . . . 0.403 ' SG ' ' OD1' ' A' ' 71' ' ' ASN . 0.0 OUTLIER 173.26 75.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 108.32 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.323 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 3.5 mt . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -155.52 117.23 4.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.56 1.162 . . . . 0.0 109.981 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 39.84 65.53 0.71 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 110.305 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.53 ' O ' ' HB3' ' A' ' 5' ' ' ALA . 7.0 t80 -177.53 163.15 1.92 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.102 . . . . 0.0 111.037 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.53 ' HB3' ' O ' ' A' ' 4' ' ' PHE . . . 72.79 160.6 0.16 Allowed Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.12 . . . . 0.0 109.277 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 138.77 23.46 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.489 1.784 . . . . 0.0 110.97 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 47.2 t -65.41 119.32 9.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.301 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ASP . . . . . 0.467 ' O ' ' N ' ' A' ' 10' ' ' LYS . 0.5 OUTLIER -64.56 -41.6 96.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.352 179.952 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.44 ' O ' ' N ' ' A' ' 13' ' ' CYS . 15.0 m 66.31 -74.17 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 108.286 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.467 ' N ' ' O ' ' A' ' 8' ' ' ASP . 11.5 tttt -39.1 -58.14 1.19 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.305 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -66.62 -50.02 51.65 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.512 1.133 . . . . 0.0 111.006 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.5 mm-40 -53.3 -22.49 7.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 0.763 . . . . 0.0 110.279 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.44 ' N ' ' O ' ' A' ' 9' ' ' CYS . 79.3 m -90.87 61.49 4.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 108.288 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 2.3 m -94.21 -37.95 11.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 110.434 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.577 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -67.56 -46.21 47.04 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.128 . . . . 0.0 110.381 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 16' ' ' PRO . . . . . 0.577 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -74.98 -22.1 15.21 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.522 1.801 . . . . 0.0 110.997 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' CYS . . . . . 0.426 ' HB3' HD23 ' A' ' 20' ' ' LEU . 6.8 m -114.84 30.49 7.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.105 . . . . 0.0 108.283 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.501 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.3 OUTLIER -77.72 -51.31 1.83 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 110.302 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 19' ' ' PRO . . . . . 0.501 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -75.02 -36.31 2.61 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.486 1.782 . . . . 0.0 110.976 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.478 HD22 ' CB ' ' A' ' 56' ' ' CYS . 2.6 tp -57.87 -59.75 4.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.445 1.091 . . . . 0.0 109.31 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.8 m -46.81 -62.3 1.45 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.442 1.089 . . . . 0.0 110.4 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.98 -25.87 3.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.297 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.402 ' CB ' ' O ' ' A' ' 20' ' ' LEU . 2.0 t -71.79 -50.62 28.23 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.438 1.086 . . . . 0.0 108.345 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 6.2 mtpm? -54.55 -49.91 69.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.288 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.406 ' O ' ' C ' ' A' ' 26' ' ' LYS . 2.0 mm-40 -52.89 -68.86 0.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 110.299 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.1 OUTLIER -39.81 -38.73 0.7 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 0.0 109.317 179.959 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 27' ' ' CYS . . . . . 0.41 ' O ' ' N ' ' A' ' 31' ' ' CYS . 1.8 m -69.47 -58.26 4.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 108.298 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -40.17 -43.33 1.63 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.149 . . . . 0.0 109.295 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 43.8 mm-40 -64.37 -54.7 28.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 110.272 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.22 -28.29 67.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.99 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.41 ' N ' ' O ' ' A' ' 27' ' ' CYS . 62.0 m -105.67 52.99 0.72 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 108.274 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -87.25 -64.43 1.15 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.557 1.161 . . . . 0.0 110.34 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 67.0 p -65.96 -26.0 67.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.357 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.1 m -46.7 122.24 4.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.095 . . . . 0.0 109.984 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -56.61 -68.3 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.305 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -72.37 65.52 0.63 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 109.332 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 9.6 ttmt -44.03 -63.8 0.79 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.9 mptt -41.47 -69.26 0.14 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 109.3 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 35.7 m -43.24 -55.83 3.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 0.0 110.442 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.456 ' O ' ' N ' ' A' ' 44' ' ' CYS . 9.0 t -49.71 -63.17 1.19 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 108.306 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 46.0 mtp180 -50.38 -40.9 50.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.465 1.103 . . . . 0.0 110.319 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.7 -56.56 20.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 110.315 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' ASN . . . . . 0.878 ' O ' ' HB2' ' A' ' 47' ' ' ALA . 4.7 m-80 -69.38 -19.85 63.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.544 1.153 . . . . 0.0 109.265 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 44' ' ' CYS . . . . . 0.456 ' N ' ' O ' ' A' ' 40' ' ' CYS . 6.1 t -79.43 -23.94 42.81 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 108.297 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 45' ' ' LYS . . . . . 0.429 ' O ' ' N ' ' A' ' 49' ' ' CYS . 22.0 ttpt -78.21 -56.28 4.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.74 -6.6 42.51 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.878 ' HB2' ' O ' ' A' ' 43' ' ' ASN . . . -70.56 -62.24 1.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.31 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 23.6 p-10 -118.93 -29.92 5.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 109.268 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 45' ' ' LYS . 1.6 m -82.99 51.39 1.93 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 108.357 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.456 ' CB ' ' HD3' ' A' ' 51' ' ' PRO . 0.1 OUTLIER -86.27 -55.33 0.38 Allowed Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 0.0 110.281 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.456 ' HD3' ' CB ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.93 -39.09 1.35 Allowed 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.52 1.8 . . . . 0.0 111.025 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 66.8 mt-30 -58.97 -44.39 91.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.309 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' ASP . . . . . 0.445 ' HA ' HD13 ' A' ' 20' ' ' LEU . 10.5 t70 -62.77 -40.22 96.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 109.29 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 3.5 mtpt -60.84 -60.13 4.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 26.1 t -43.16 -32.77 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 109.274 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' CYS . . . . . 0.478 ' CB ' HD22 ' A' ' 20' ' ' LEU . 42.7 t -78.38 -56.66 4.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.129 . . . . 0.0 108.305 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 56' ' ' CYS . 16.3 t0 -40.07 -57.57 1.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 109.307 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -43.15 -55.48 3.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.297 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 36.0 t -50.08 -58.57 5.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 108.277 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 60' ' ' ARG . . . . . 0.436 ' CZ ' ' SG ' ' A' ' 56' ' ' CYS . 9.5 mtt85 -54.4 -36.03 63.51 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.496 1.123 . . . . 0.0 110.322 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.4 ' N ' ' O ' ' A' ' 57' ' ' ASP . 2.2 ttp -69.71 -55.96 8.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.99 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 62' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 66' ' ' ALA . 0.3 OUTLIER -60.03 -55.96 27.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 109.318 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 5.1 t -48.76 -42.63 36.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.565 1.165 . . . . 0.0 108.306 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 -56.87 -56.19 24.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.103 . . . . 0.0 109.589 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 15.9 ttmt -64.87 -24.84 67.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 109.31 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 66' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 70' ' ' ALA . . . -74.31 -56.72 4.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 26.1 t -62.16 -17.28 57.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 0.0 108.339 179.936 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.433 ' HG2' ' CB ' ' A' ' 76' ' ' CYS . 6.2 ttm180 -91.55 -42.25 10.34 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 110.315 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -87.37 3.27 47.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 66' ' ' ALA . . . -108.95 -83.2 0.56 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.321 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 5.8 m-80 -53.56 -72.18 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 72' ' ' CYS . . . . . 0.606 ' O ' ' HB3' ' A' ' 73' ' ' ALA . 89.6 m -57.24 -89.53 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 108.333 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 73' ' ' ALA . . . . . 0.606 ' HB3' ' O ' ' A' ' 72' ' ' CYS . . . 77.89 -64.27 0.3 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 0.0 109.266 179.938 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -77.23 -57.24 3.94 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 110.051 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 17.2 mm-40 -53.68 -25.5 18.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.289 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 76' ' ' CYS . . . . . 0.474 ' SG ' ' CB ' ' A' ' 72' ' ' CYS . 21.9 m -112.52 99.54 47.56 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 108.299 179.925 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -164.79 0.25 Allowed 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.523 1.801 . . . . 0.0 111.013 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 78' ' ' LYS . . . . . 0.503 ' HE3' ' CE1' ' A' ' 79' ' ' HIS . 1.8 pttt -90.73 153.67 20.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 79' ' ' HIS . . . . . 0.503 ' CE1' ' HE3' ' A' ' 78' ' ' LYS . 39.1 m170 67.82 -66.92 0.2 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 0.0 109.582 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 80' ' ' GLU . . . . . 0.464 ' N ' ' O ' ' A' ' 78' ' ' LYS . 0.4 OUTLIER -42.7 95.48 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 110.336 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 81' ' ' HIS . . . . . 0.446 ' N ' ' O ' ' A' ' 79' ' ' HIS . 0.4 OUTLIER -80.58 116.91 20.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 109.633 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.8 mppt? 59.1 65.26 1.23 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.12 . . . . 0.0 109.324 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.41 ' N ' ' HB3' ' A' ' 86' ' ' CYS . 0.1 OUTLIER -65.26 160.39 21.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.524 1.14 . . . . 0.0 109.99 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -53.91 -56.07 21.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.254 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -67.14 -25.34 66.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 110.412 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.442 ' O ' ' N ' ' A' ' 89' ' ' CYS . 44.3 t -70.04 -65.32 0.74 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 108.274 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 46.1 mtp180 -41.93 -33.73 0.58 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.342 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -70.26 -47.8 59.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.298 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 89' ' ' CYS . . . . . 0.442 ' N ' ' O ' ' A' ' 86' ' ' CYS . 0.6 OUTLIER -60.75 -61.24 2.73 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 108.261 -179.958 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 38.7 mtp -51.48 -21.4 2.38 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.468 1.105 . . . . 0.0 110.977 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 12.5 ttpt -52.73 -55.07 25.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 0.0 109.313 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 1.9 m -99.06 -48.51 4.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 110.368 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 2.3 m-80 -50.79 -36.04 34.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.289 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 1.5 t -131.69 -143.53 0.23 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 108.317 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.353 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.5 t -62.96 -49.84 73.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.989 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 12.7 mt-10 59.1 168.96 0.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.457 1.098 . . . . 0.0 110.305 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -83.31 111.97 19.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 110.997 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -114.19 157.78 41.37 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.458 1.099 . . . . 0.0 109.289 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 -173.42 1.56 Allowed 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.502 1.791 . . . . 0.0 110.966 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.738 HG21 ' HA ' ' A' ' 67' ' ' CYS . 50.9 t -85.09 -32.22 7.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.137 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 10.9 t70 62.41 136.37 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.436 1.085 . . . . 0.0 109.339 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.44 ' O ' ' N ' ' A' ' 11' ' ' GLY . 98.1 m -127.69 -173.04 2.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 108.243 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 79.3 tttt 66.26 -74.86 0.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' GLY . . . . . 0.44 ' N ' ' O ' ' A' ' 9' ' ' CYS . . . -60.6 -38.9 95.73 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.434 1.084 . . . . 0.0 111.037 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -67.8 -23.62 65.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 0.765 . . . . 0.0 110.332 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.406 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 68.8 m -96.77 62.81 1.95 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 108.288 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.446 ' O ' ' N ' ' A' ' 18' ' ' GLU . 1.8 m -94.54 -44.27 7.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 110.383 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.591 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -61.47 -46.02 94.36 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 110.404 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 16' ' ' PRO . . . . . 0.591 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.4 Cg_endo -74.99 -20.26 17.07 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.477 1.777 . . . . 0.0 111.005 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' CYS . . . . . 0.707 ' HB3' HD12 ' A' ' 20' ' ' LEU . 12.4 m -116.73 30.11 7.53 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.435 1.084 . . . . 0.0 108.301 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.507 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.2 OUTLIER -74.32 -57.72 2.11 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 110.29 179.978 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 19' ' ' PRO . . . . . 0.507 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.96 -25.67 11.73 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.462 1.769 . . . . 0.0 110.996 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.739 HD13 ' N ' ' A' ' 21' ' ' THR . 0.1 OUTLIER -69.94 -53.48 17.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.739 ' N ' HD13 ' A' ' 20' ' ' LEU . 16.5 m -57.52 -51.03 71.12 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.515 1.135 . . . . 0.0 110.36 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.71 -39.01 35.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -64.48 -61.22 2.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 108.321 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.73 -47.28 50.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.298 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -55.6 -68.36 0.21 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 110.311 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 25' ' ' GLU . 1.7 tmtt? -39.65 -43.16 1.31 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.148 . . . . 0.0 109.297 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' CYS . . . . . 0.421 ' O ' ' N ' ' A' ' 31' ' ' CYS . 67.9 m -61.39 -58.9 6.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 108.287 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -42.24 -57.19 2.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 7.8 mm-40 -52.73 -56.6 14.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 110.333 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -59.11 -19.27 43.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.551 1.157 . . . . 0.0 110.013 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.421 ' N ' ' O ' ' A' ' 27' ' ' CYS . 94.7 m -115.7 57.12 0.75 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 108.308 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' GLU . . . . . 0.463 ' O ' HG22 ' A' ' 33' ' ' THR . 2.2 mt-10 -82.96 121.31 26.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 0.0 110.247 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.463 HG22 ' O ' ' A' ' 32' ' ' GLU . 14.7 t 42.1 31.77 0.26 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.382 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -78.92 145.3 34.16 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 109.988 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -49.74 114.18 1.01 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.276 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 4.6 m-20 68.52 58.66 0.41 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.277 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 12.0 ttmt -41.88 -55.37 3.11 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.124 . . . . 0.0 109.264 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 6.1 mptt -42.72 -63.39 0.79 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 37.9 m -51.31 -55.94 15.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.584 1.178 . . . . 0.0 110.413 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 15.2 t -44.54 -63.31 0.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 108.274 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 12.6 mtp180 -54.68 -47.76 73.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.338 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.12 -49.54 51.45 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 110.312 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -59.96 -45.12 93.69 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.496 1.123 . . . . 0.0 109.312 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 44' ' ' CYS . . . . . 0.518 ' O ' ' HB3' ' A' ' 47' ' ' ALA . 34.8 t -61.99 -40.72 96.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.462 1.101 . . . . 0.0 108.272 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.0 -28.14 49.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 109.274 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -86.13 -23.53 26.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.322 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.518 ' HB3' ' O ' ' A' ' 44' ' ' CYS . . . -46.13 -58.89 3.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.254 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 13.9 t0 -169.01 43.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -131.78 20.8 4.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 108.295 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.526 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.2 OUTLIER -77.84 -50.1 1.96 Allowed Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.573 1.17 . . . . 0.0 110.298 -179.999 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.526 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -75.02 -23.04 14.15 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.48 1.779 . . . . 0.0 110.988 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 35.1 mt-30 -77.19 -51.33 11.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 110.282 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 13.4 t70 -58.06 -30.39 66.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 0.0 109.322 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.5 mtpt -69.87 -62.07 1.53 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.335 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.445 ' O ' ' HB3' ' A' ' 58' ' ' ALA . 16.5 t -44.93 -48.69 2.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 56' ' ' CYS . . . . . . . . . . . . . 37.7 t -58.24 -55.52 33.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 108.316 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.403 ' O ' ' N ' ' A' ' 61' ' ' MET . 0.1 OUTLIER -40.53 -49.99 2.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.476 1.11 . . . . 0.0 109.314 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.445 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -47.52 -63.58 1.01 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.278 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 16.5 t -42.87 -54.67 4.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.463 1.102 . . . . 0.0 108.295 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 5.5 mtt180 -57.92 -36.4 72.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.433 1.083 . . . . 0.0 110.315 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.444 ' N ' ' O ' ' A' ' 58' ' ' ALA . 2.2 ttp -71.82 -34.29 69.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 111.004 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 62' ' ' LYS . . . . . 0.402 ' O ' ' C ' ' A' ' 63' ' ' CYS . 0.0 OUTLIER -79.99 -55.57 4.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.314 179.991 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 63' ' ' CYS . . . . . 0.402 ' C ' ' O ' ' A' ' 62' ' ' LYS . 48.0 t -41.92 -50.46 4.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 108.258 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -47.26 -68.96 0.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 0.0 109.63 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 10.4 mtmm -53.83 -53.5 51.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 109.297 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 66' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 70' ' ' ALA . . . -44.56 -57.13 3.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 109.31 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 67' ' ' CYS . . . . . 0.738 ' HA ' HG21 ' A' ' 7' ' ' VAL . 8.5 t -48.9 -48.99 42.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 108.304 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 6.5 ttm180 -57.28 -45.33 84.18 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.455 1.097 . . . . 0.0 110.336 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -82.13 4.05 24.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.561 1.163 . . . . 0.0 109.308 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.454 ' HB3' HG21 ' A' ' 7' ' ' VAL . . . -99.93 -66.7 0.89 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.334 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 22.5 m120 -88.35 -54.96 3.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 32.0 m -71.04 61.81 0.28 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 108.329 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -93.26 -16.63 24.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.254 -179.924 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.4 t -106.27 -26.43 11.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 110.017 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -87.9 -2.85 58.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 110.31 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.8 m -150.31 92.36 4.02 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 108.297 -179.945 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 -164.21 0.22 Allowed 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.523 1.801 . . . . 0.0 111.003 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -40.25 -65.51 0.4 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.482 1.114 . . . . 0.0 109.271 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 55.7 m170 -114.34 103.55 11.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 109.59 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 80' ' ' GLU . . . . . 0.428 ' OE1' ' N ' ' A' ' 83' ' ' SER . 2.9 pp20? -90.25 -38.9 13.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.143 . . . . 0.0 110.329 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 81' ' ' HIS . . . . . 0.515 ' O ' ' C ' ' A' ' 82' ' ' LYS . 12.3 p-80 43.73 87.24 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.625 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.515 ' C ' ' O ' ' A' ' 81' ' ' HIS . 0.0 OUTLIER 30.89 80.13 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 0.0 109.315 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.428 ' N ' ' OE1' ' A' ' 80' ' ' GLU . 7.4 t -94.72 158.18 15.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.555 1.159 . . . . 0.0 110.029 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 24.7 t0 -81.15 -36.48 30.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 109.282 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -76.66 -25.01 53.27 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.456 1.098 . . . . 0.0 110.382 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 46.0 t -74.89 -69.35 0.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 108.343 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 83.7 mtt180 -42.0 -34.72 0.74 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 110.349 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 88' ' ' ALA . . . . . 0.412 ' O ' ' CB ' ' A' ' 91' ' ' LYS . . . -63.39 -53.18 56.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 5.8 t -56.79 -58.96 5.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.097 . . . . 0.0 108.274 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 35.9 mtp -47.71 -30.41 3.81 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 0.0 111.001 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 91' ' ' LYS . . . . . 0.412 ' CB ' ' O ' ' A' ' 88' ' ' ALA . 11.0 tttp -45.46 -53.51 8.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.572 1.17 . . . . 0.0 109.347 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.4 m -103.33 -57.71 2.0 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 110.419 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 7.6 m-80 -42.74 -44.63 4.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 93.7 m -115.43 68.92 0.72 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 108.301 179.951 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 3.2 mp . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -175.06 155.45 1.98 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 110.018 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -137.95 77.32 1.62 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.154 . . . . 0.0 110.282 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -132.48 -54.96 0.96 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.549 1.155 . . . . 0.0 111.001 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.418 ' HB1' ' HD2' ' A' ' 6' ' ' PRO . . . -53.44 161.36 1.5 Allowed Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 109.304 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.418 ' HD2' ' HB1' ' A' ' 5' ' ' ALA . 18.3 Cg_endo -75.04 141.06 26.07 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.477 1.778 . . . . 0.0 110.945 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.873 HG12 ' H ' ' A' ' 9' ' ' CYS . 93.2 t -63.69 -73.8 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.276 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 60.5 m-20 63.92 18.36 11.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.873 ' H ' HG12 ' A' ' 7' ' ' VAL . 0.1 OUTLIER 42.66 67.07 0.66 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 108.31 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -102.47 -81.02 0.5 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 109.364 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -70.78 -6.92 60.6 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.449 1.093 . . . . 0.0 111.026 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 5.8 tp-100 -94.82 -31.71 13.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 0.772 . . . . 0.0 110.308 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 52.9 m -96.12 56.28 1.63 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 108.293 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 21.4 m -95.44 -30.36 13.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 110.366 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.586 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -74.06 -46.6 6.47 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 110.389 -179.992 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 16' ' ' PRO . . . . . 0.586 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.01 -21.61 15.67 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.479 1.778 . . . . 0.0 110.959 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 20.2 m -110.12 15.31 22.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 108.267 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.523 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.7 OUTLIER -71.52 -50.46 10.51 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.476 1.11 . . . . 0.0 110.321 -179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 19' ' ' PRO . . . . . 0.523 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -75.01 -33.62 4.43 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.504 1.791 . . . . 0.0 110.996 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.579 HD13 ' HA ' ' A' ' 53' ' ' ASP . 2.8 tp -61.08 -58.74 7.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.304 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 5.6 m -51.75 -54.95 22.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.391 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.31 -28.04 7.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.406 ' O ' ' SG ' ' A' ' 27' ' ' CYS . 1.8 t -68.53 -49.39 59.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 108.258 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.5 mtpm? -59.68 -49.88 76.02 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.534 1.146 . . . . 0.0 109.313 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.404 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.5 OUTLIER -55.02 -68.91 0.15 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 110.313 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 25' ' ' GLU . 5.6 tttt -40.03 -49.38 2.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.256 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' CYS . . . . . 0.406 ' SG ' ' O ' ' A' ' 23' ' ' CYS . 82.3 m -61.14 -51.74 67.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 108.301 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -48.8 -45.36 40.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 109.273 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 43.3 mm-40 -62.07 -57.73 10.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.432 1.083 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -57.33 -25.52 59.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.977 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 86.5 m -103.43 48.5 0.85 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.443 1.089 . . . . 0.0 108.296 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -86.69 -58.21 2.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 110.301 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 19.0 p -73.31 -26.06 60.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 110.365 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.6 m -46.51 126.79 8.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.963 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -60.1 -67.31 0.4 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 109.274 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -72.41 73.34 0.99 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.278 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 5.4 mtpt -57.41 -54.92 41.34 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -43.94 -62.46 1.12 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.346 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 61.9 m -52.98 -61.97 1.95 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 110.341 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 5.0 t -43.37 -59.28 2.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.1 . . . . 0.0 108.325 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 41' ' ' ARG . . . . . 0.444 ' O ' ' N ' ' A' ' 44' ' ' CYS . 8.3 mtm180 -49.6 -60.43 2.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.271 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 2.2 mtt180 -49.93 -34.53 20.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.277 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 43' ' ' ASN . . . . . 0.45 ' O ' ' N ' ' A' ' 46' ' ' LYS . 1.5 t-20 -63.57 -27.77 69.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.115 . . . . 0.0 109.312 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 44' ' ' CYS . . . . . 0.718 ' O ' ' HB3' ' A' ' 47' ' ' ALA . 44.1 t -43.04 -45.89 5.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 108.33 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.23 -45.29 91.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.127 . . . . 0.0 109.249 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 46' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 43' ' ' ASN . 18.1 mmtt -73.67 -7.15 50.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.278 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.718 ' HB3' ' O ' ' A' ' 44' ' ' CYS . . . -75.13 -61.44 1.89 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.28 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 179.97 40.06 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.267 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.44 ' SG ' ' SG ' ' A' ' 44' ' ' CYS . 1.6 m -123.73 27.71 7.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 108.319 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.554 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.3 OUTLIER -75.33 -48.41 4.18 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 110.257 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.554 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -74.98 -35.56 3.08 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.521 1.801 . . . . 0.0 110.987 -179.941 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 78.4 mt-30 -63.7 -50.62 68.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.283 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 53' ' ' ASP . . . . . 0.579 ' HA ' HD13 ' A' ' 20' ' ' LEU . 18.7 t0 -57.47 -35.4 70.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 54' ' ' LYS . . . . . 0.424 ' O ' ' N ' ' A' ' 57' ' ' ASP . 28.9 mttt -63.15 -61.65 2.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.947 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 71.1 t -43.9 -32.07 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.161 . . . . 0.0 109.292 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 56' ' ' CYS . . . . . 0.499 ' CB ' HD22 ' A' ' 20' ' ' LEU . 53.7 t -73.25 -49.95 24.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 108.295 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.424 ' N ' ' O ' ' A' ' 54' ' ' LYS . 41.6 t0 -53.27 -61.72 2.11 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.403 ' C ' ' O ' ' A' ' 57' ' ' ASP . . . -40.48 -48.01 2.72 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 47.8 t -54.21 -57.21 12.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 108.296 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 60' ' ' ARG . . . . . 0.4 ' HA ' ' CB ' ' A' ' 9' ' ' CYS . 48.4 mtt180 -56.79 -30.24 63.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.307 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.7 ttp -74.69 -40.02 61.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.455 1.097 . . . . 0.0 111.011 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -72.49 -40.56 66.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 63' ' ' CYS . . . . . 0.551 ' O ' ' HB3' ' A' ' 66' ' ' ALA . 0.1 OUTLIER -50.7 -46.57 58.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.464 1.102 . . . . 0.0 108.338 179.948 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 12.5 t-80 -49.71 -63.65 1.04 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.582 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 6.0 mtpt -58.05 -25.16 60.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 66' ' ' ALA . . . . . 0.551 ' HB3' ' O ' ' A' ' 63' ' ' CYS . . . -71.79 -54.6 9.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.293 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 38.5 t -65.14 -23.5 67.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 108.3 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -67.65 -31.93 72.27 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.45 1.094 . . . . 0.0 110.291 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -98.64 -40.09 8.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.14 . . . . 0.0 109.314 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -62.22 -93.56 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -40.92 -65.86 0.38 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.283 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 58.8 m -78.81 82.55 5.02 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 0.0 108.264 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -96.24 -12.1 25.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 2.9 m -115.45 -47.08 2.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 110.006 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 75' ' ' GLU . . . . . 0.419 ' N ' ' CD ' ' A' ' 75' ' ' GLU . 0.5 OUTLIER -64.23 -24.42 67.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 110.297 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 2.0 m -146.06 85.4 7.56 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 108.302 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -89.36 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.444 1.76 . . . . 0.0 110.964 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -149.37 45.27 0.97 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.314 -179.932 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -170.03 -171.3 1.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 109.589 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER 61.67 94.41 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 2.6 p80 -70.84 -30.23 66.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.584 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -134.03 87.79 2.4 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.567 1.167 . . . . 0.0 109.324 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.2 t -108.36 118.9 37.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 0.0 109.998 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 18.5 t70 -48.86 -61.14 2.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.449 1.093 . . . . 0.0 109.315 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 9.8 t -54.38 -38.77 66.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 0.0 110.407 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 44.4 t -62.05 -68.9 0.28 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 108.268 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 43.9 mtp85 -39.66 -38.02 0.58 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 0.0 110.313 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -74.52 -54.54 7.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.307 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 46.2 t -42.73 -45.1 4.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 108.331 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 90' ' ' MET . . . . . 0.504 ' HE3' ' CB ' ' A' ' 94' ' ' CYS . 24.3 mtp -67.58 -59.45 3.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.942 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 10.1 ttpt -47.55 -30.68 3.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 24.8 m -63.1 -58.04 8.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.389 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 93' ' ' ASN . . . . . 0.441 ' O ' ' N ' ' A' ' 95' ' ' LYS . 6.6 m-80 -117.7 -61.98 1.62 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 94' ' ' CYS . . . . . 0.504 ' CB ' ' HE3' ' A' ' 90' ' ' MET . 3.7 m -69.12 70.54 0.23 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 0.0 108.297 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.441 ' N ' ' O ' ' A' ' 93' ' ' ASN . 40.0 tttt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 0.0 109.291 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 2.4 pt . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.242 -0.651 . . . . 0.0 109.242 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 62.8 p -112.57 152.49 28.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.951 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -85.79 73.68 10.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.111 . . . . 0.0 110.264 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 11.9 m-85 -145.24 174.91 10.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.494 ' HB1' ' HD2' ' A' ' 6' ' ' PRO . . . 60.89 163.93 0.1 Allowed Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 109.319 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.494 ' HD2' ' HB1' ' A' ' 5' ' ' ALA . 18.1 Cg_endo -75.02 176.51 9.83 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.505 1.792 . . . . 0.0 110.978 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.418 HG12 ' SG ' ' A' ' 67' ' ' CYS . 0.6 OUTLIER -93.05 135.57 27.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 109.281 -179.971 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 64.0 t0 -109.02 87.0 2.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.246 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 23.1 m -45.17 -52.57 9.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 108.26 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.34 -51.91 6.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.282 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -69.98 -40.5 73.47 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.503 1.127 . . . . 0.0 111.005 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.4 ' O ' ' SG ' ' A' ' 13' ' ' CYS . 0.6 OUTLIER -77.19 55.45 1.18 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 0.755 . . . . 0.0 110.281 -179.95 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.4 ' SG ' ' O ' ' A' ' 12' ' ' GLN . 59.3 m -159.24 66.97 0.41 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 108.321 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.419 ' N ' ' HD2' ' A' ' 16' ' ' PRO . 3.4 m -112.04 -48.38 3.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.372 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.588 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -63.68 -45.99 82.58 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.454 1.096 . . . . 0.0 110.347 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 16' ' ' PRO . . . . . 0.588 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -74.95 -18.05 19.17 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.465 1.771 . . . . 0.0 110.992 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 60.7 m -118.79 29.38 7.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 108.298 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.484 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 1.5 mt-10 -76.62 -56.08 1.48 Allowed Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.149 . . . . 0.0 110.271 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' PRO . . . . . 0.484 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.95 -35.57 3.11 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.493 1.786 . . . . 0.0 111.045 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.741 HD22 ' O ' ' A' ' 20' ' ' LEU . 0.1 OUTLIER -60.24 -54.46 45.47 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.456 1.097 . . . . 0.0 109.278 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.711 ' N ' HD13 ' A' ' 20' ' ' LEU . 7.9 m -58.67 -51.05 71.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 110.369 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.85 -46.79 51.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.093 . . . . 0.0 109.288 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -42.75 -58.69 2.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 108.315 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 10.1 mtpt -57.64 -51.71 68.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.305 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.494 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -49.92 -65.38 0.57 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.095 . . . . 0.0 110.307 179.973 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 25' ' ' GLU . 1.6 tttt -39.56 -54.1 2.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 109.271 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 68.7 m -57.01 -53.45 57.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 108.301 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.494 ' HB3' ' O ' ' A' ' 25' ' ' GLU . . . -40.03 -56.31 1.88 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.258 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 24.6 mm-40 -57.16 -50.87 71.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 110.3 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.57 -27.0 35.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 0.0 109.972 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.8 m -107.88 57.44 0.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 108.319 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -74.17 -50.38 19.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 110.266 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 21.1 p -124.75 57.41 1.27 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 110.371 -179.949 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -100.07 155.39 17.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 0.0 110.034 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -57.81 -66.19 0.51 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.347 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -100.2 90.37 4.33 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.296 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 36.9 mtpt -77.78 -58.22 3.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 109.34 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -45.76 -39.66 8.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 109.31 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 86.6 m -73.68 -59.08 2.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 110.406 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 1.5 t -41.97 -60.87 1.27 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 108.287 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 30.1 mtm180 -42.42 -41.5 2.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.102 . . . . 0.0 110.342 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -72.83 -52.08 16.3 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.141 . . . . 0.0 110.331 179.946 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 43' ' ' ASN . . . . . 0.451 ' O ' ' N ' ' A' ' 46' ' ' LYS . 12.2 m-20 -48.12 -39.33 20.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.269 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 44' ' ' CYS . . . . . 0.463 ' HA ' ' CB ' ' A' ' 47' ' ' ALA . 49.3 t -43.55 -41.12 4.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 108.3 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -51.02 -46.6 61.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.288 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 46' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 43' ' ' ASN . 12.1 mmtt -82.79 -29.85 29.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 109.343 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.463 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -45.61 -58.39 3.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 109.281 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 6.6 t0 -173.58 58.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.137 . . . . 0.0 109.299 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -154.83 37.82 0.41 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.473 1.108 . . . . 0.0 108.315 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.558 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.3 OUTLIER -77.84 -47.81 2.24 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 110.318 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.558 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -74.97 -39.9 1.08 Allowed 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.505 1.792 . . . . 0.0 110.978 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 64.4 mt-30 -59.52 -51.93 67.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 110.322 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 10.1 t70 -55.16 -39.06 69.09 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 109.282 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 20.7 mttt -63.34 -62.79 1.45 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.344 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.771 ' O ' ' HB3' ' A' ' 58' ' ' ALA . 34.2 t -41.7 -51.01 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 109.283 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 56' ' ' CYS . . . . . 0.45 ' O ' ' N ' ' A' ' 59' ' ' CYS . 47.5 t -48.18 -65.84 0.5 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 108.311 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 47.3 t0 -42.35 -43.34 3.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.149 . . . . 0.0 109.324 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.771 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -47.88 -44.69 29.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.45 ' N ' ' O ' ' A' ' 56' ' ' CYS . 41.7 t -53.69 -60.95 2.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 0.0 108.314 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 60' ' ' ARG . . . . . 0.477 ' CZ ' ' HB3' ' A' ' 60' ' ' ARG . 16.5 mtp-105 -53.11 -32.17 45.96 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 110.313 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 2.3 ttp -73.19 -55.57 6.27 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 111.034 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 62' ' ' LYS . . . . . 0.406 ' O ' ' N ' ' A' ' 66' ' ' ALA . 0.2 OUTLIER -61.94 -51.29 68.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.266 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 63' ' ' CYS . . . . . 0.531 ' O ' ' HB3' ' A' ' 66' ' ' ALA . 41.8 t -45.54 -57.28 4.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 108.272 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 11.5 t-80 -43.06 -60.28 1.7 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.533 1.146 . . . . 0.0 109.584 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -59.67 -31.36 69.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 66' ' ' ALA . . . . . 0.531 ' HB3' ' O ' ' A' ' 63' ' ' CYS . . . -65.93 -58.85 4.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.128 . . . . 0.0 109.31 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 67' ' ' CYS . . . . . 0.783 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 41.9 t -56.3 -47.81 77.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 108.316 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.403 ' O ' ' C ' ' A' ' 72' ' ' CYS . 0.0 OUTLIER -51.28 -59.15 4.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.105 . . . . 0.0 110.328 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -61.78 -14.98 37.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.783 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -74.8 -75.35 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.262 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 48.4 m-80 -83.37 -62.08 1.68 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.13 . . . . 0.0 109.255 -179.936 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 72' ' ' CYS . . . . . 0.403 ' C ' ' O ' ' A' ' 68' ' ' ARG . 2.5 m -71.86 66.78 0.58 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 108.28 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -85.05 -46.07 11.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 0.0 109.276 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 67.8 m -91.86 -36.27 13.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 109.972 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 19.2 mp0 -49.6 -30.52 8.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 110.305 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -102.63 107.29 53.6 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 108.254 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 164.27 33.66 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.519 1.8 . . . . 0.0 111.021 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 39.6 tptt -86.37 71.82 10.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 23.6 t-160 -175.67 -63.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.609 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.3 mt-10 -63.86 -174.82 0.11 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 110.316 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 9.3 p-80 -127.45 -59.55 1.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 109.537 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -126.77 80.77 1.96 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 109.3 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 6.0 p -82.76 132.54 35.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 110.015 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 99.8 m-20 -41.46 -57.43 2.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.12 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 85' ' ' THR . . . . . 0.419 HG23 ' N ' ' A' ' 86' ' ' CYS . 11.8 t -43.01 -48.54 6.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 110.416 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.419 ' N ' HG23 ' A' ' 85' ' ' THR . 1.8 t -64.82 -52.18 58.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 108.274 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 87' ' ' ARG . . . . . 0.464 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 15.3 mtp-105 -53.09 -36.31 60.56 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 110.293 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -69.83 -29.49 66.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.27 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -76.7 -57.76 3.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 108.286 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 90' ' ' MET . . . . . 0.438 ' HG3' ' N ' ' A' ' 91' ' ' LYS . 1.8 ppp? -61.29 -22.93 65.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.988 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 91' ' ' LYS . . . . . 0.438 ' N ' ' HG3' ' A' ' 90' ' ' MET . 33.2 tttt -59.25 -40.71 86.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 3.9 m -99.25 -58.82 1.85 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 110.388 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 10.6 m-80 -51.58 -56.16 15.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 0.0 109.312 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 39.5 m -91.14 -133.5 0.12 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 108.283 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.236 -179.92 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 1.4 tt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 65.2 m -151.05 163.38 38.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.003 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 15.7 mt-10 -122.84 87.4 2.75 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.113 . . . . 0.0 110.349 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -176.4 -52.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.571 ' HB1' ' HD2' ' A' ' 6' ' ' PRO . . . -45.8 166.79 0.14 Allowed Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 109.266 -179.944 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.571 ' HD2' ' HB1' ' A' ' 5' ' ' ALA . 18.3 Cg_endo -74.98 122.61 7.33 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.487 1.783 . . . . 0.0 111.033 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.441 HG12 ' N ' ' A' ' 8' ' ' ASP . 76.9 t -76.79 162.44 4.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.422 1.077 . . . . 0.0 109.321 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ASP . . . . . 0.441 ' N ' HG12 ' A' ' 7' ' ' VAL . 8.4 p-10 -140.16 148.85 42.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.443 ' O ' ' N ' ' A' ' 11' ' ' GLY . 6.8 m -99.38 -153.4 0.44 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 108.338 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 8.2 tttt 62.39 -81.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.325 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' GLY . . . . . 0.443 ' N ' ' O ' ' A' ' 9' ' ' CYS . . . -61.42 -26.51 66.44 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.495 1.122 . . . . 0.0 110.969 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -93.13 53.79 2.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 0.79 . . . . 0.0 110.262 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 59.0 m -158.73 60.86 0.43 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.456 1.098 . . . . 0.0 108.281 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.446 ' O ' ' N ' ' A' ' 18' ' ' GLU . 2.5 m -99.44 -48.13 4.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 110.375 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.579 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -58.41 -46.82 99.6 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.416 180.0 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 16' ' ' PRO . . . . . 0.579 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.01 -10.93 21.42 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.56 1.821 . . . . 0.0 110.957 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 55.7 m -123.42 26.41 7.89 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.115 . . . . 0.0 108.309 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.508 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 2.0 mt-10 -75.34 -57.53 1.66 Allowed Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 110.348 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' PRO . . . . . 0.508 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.5 Cg_endo -74.95 -28.48 9.21 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.469 1.773 . . . . 0.0 111.05 179.936 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.737 HD22 ' O ' ' A' ' 20' ' ' LEU . 0.1 OUTLIER -68.06 -56.62 8.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 0.0 109.335 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.624 ' N ' HD13 ' A' ' 20' ' ' LEU . 17.0 m -53.77 -50.36 66.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.145 . . . . 0.0 110.343 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.14 -44.36 61.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 109.318 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -56.62 -46.05 81.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.135 . . . . 0.0 108.306 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -62.95 -48.09 80.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.336 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.402 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -53.43 -66.37 0.4 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 110.242 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.2 OUTLIER -39.49 -43.21 1.23 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 109.311 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 27' ' ' CYS . . . . . 0.438 ' O ' ' N ' ' A' ' 30' ' ' SER . 74.5 m -63.38 -59.94 4.02 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 108.321 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -41.46 -55.95 2.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 109.31 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 9.5 mm-40 -52.83 -38.84 61.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 110.292 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' SER . . . . . 0.438 ' N ' ' O ' ' A' ' 27' ' ' CYS . 0.3 OUTLIER -90.34 20.31 4.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 110.001 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 19.8 m -148.02 39.71 0.94 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 108.26 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' GLU . . . . . 0.636 ' O ' HG22 ' A' ' 33' ' ' THR . 5.3 mt-10 -105.1 115.5 30.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.135 . . . . 0.0 110.295 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.636 HG22 ' O ' ' A' ' 32' ' ' GLU . 0.6 OUTLIER 86.47 -22.61 0.16 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 110.394 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -48.53 150.45 1.36 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 110.012 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.62 -63.22 0.74 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.278 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -110.28 93.2 4.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 109.325 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.5 mtpt -73.41 -55.64 6.1 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.303 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.58 -62.18 1.81 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.284 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 32.0 m -47.76 -51.15 23.3 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.533 1.146 . . . . 0.0 110.394 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 41.3 t -43.65 -66.99 0.31 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 108.288 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 72.0 mtp180 -48.72 -52.46 23.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 110.349 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.6 mpt_? -45.65 -63.01 1.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 110.282 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 4.7 t-20 -62.44 -23.27 66.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 109.291 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 5.5 t -72.95 -24.84 60.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 108.293 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.2 ttpm? -68.15 -30.22 69.3 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.507 1.13 . . . . 0.0 109.296 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 46' ' ' LYS . . . . . 0.443 ' HD3' ' CG ' ' A' ' 50' ' ' GLU . 2.9 mmtp -91.74 -20.92 21.03 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -52.09 -57.52 9.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -163.09 51.74 0.17 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.337 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.7 m -154.78 32.96 0.4 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.14 . . . . 0.0 108.278 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.552 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 1.3 mt-10 -77.76 -48.8 2.17 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.127 . . . . 0.0 110.247 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.859 ' O ' HG23 ' A' ' 55' ' ' VAL . 18.3 Cg_endo -75.01 -31.59 6.06 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.496 1.787 . . . . 0.0 110.945 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 51.2 mt-30 -68.27 -54.33 18.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 110.329 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 27.6 t0 -52.84 -29.53 28.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.328 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 8.3 mttt -73.92 -61.11 1.96 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.274 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.859 HG23 ' O ' ' A' ' 51' ' ' PRO . 61.7 t -41.25 -44.67 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 56' ' ' CYS . . . . . 0.471 ' SG ' HD12 ' A' ' 20' ' ' LEU . 17.9 t -57.54 -67.1 0.36 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 108.291 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 7.2 t70 -43.24 -49.56 6.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.265 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.447 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -44.13 -41.0 5.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.278 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.438 ' N ' ' O ' ' A' ' 56' ' ' CYS . 35.8 t -56.86 -62.56 1.66 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 108.275 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 95.7 mtt180 -52.65 -23.08 5.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.293 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -86.03 -34.65 20.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 110.996 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 62' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 58' ' ' ALA . 0.0 OUTLIER -77.48 -54.23 6.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 109.306 -179.975 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 63' ' ' CYS . . . . . 0.45 ' O ' ' CB ' ' A' ' 67' ' ' CYS . 41.5 t -41.19 -38.17 1.05 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 108.363 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 32.3 t-80 -58.27 -59.46 5.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.434 1.083 . . . . 0.0 109.593 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 7.8 mttt -65.11 -51.71 59.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.266 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 66' ' ' ALA . . . . . 0.405 ' O ' ' N ' ' A' ' 70' ' ' ALA . . . -51.26 -59.49 4.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 67' ' ' CYS . . . . . 0.523 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 21.4 t -53.55 -45.25 69.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 108.275 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.436 ' CZ ' ' HB3' ' A' ' 76' ' ' CYS . 0.6 OUTLIER -57.25 -45.25 84.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 110.32 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -76.61 -13.6 60.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.304 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.523 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -74.63 -67.04 0.67 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 0.0 109.342 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 10.6 m-80 -88.11 -68.24 0.77 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.122 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 72' ' ' CYS . . . . . 0.404 ' O ' ' HB2' ' A' ' 73' ' ' ALA . 61.7 m -58.81 169.19 1.03 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 108.33 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 73' ' ' ALA . . . . . 0.404 ' HB2' ' O ' ' A' ' 72' ' ' CYS . . . -179.53 -50.79 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.309 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.96 -42.79 18.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.557 1.16 . . . . 0.0 110.029 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 1.3 mp0 -62.02 -21.79 65.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 110.267 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 76' ' ' CYS . . . . . 0.436 ' HB3' ' CZ ' ' A' ' 68' ' ' ARG . 1.8 m -125.04 100.8 32.83 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 108.285 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -170.4 0.78 Allowed 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.444 1.76 . . . . 0.0 110.985 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -63.09 -60.11 3.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 109.313 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -70.45 -172.46 0.6 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.654 179.948 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 68.95 147.74 0.06 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 110.296 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 16.7 p-80 -103.36 -44.54 5.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 109.597 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.411 ' CD ' ' HD2' ' A' ' 87' ' ' ARG . 0.0 OUTLIER -152.56 104.68 2.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 1.106 . . . . 0.0 109.314 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -93.73 166.56 12.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 110.027 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 4.0 t70 -70.46 -40.29 73.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 109.336 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 1.2 t -73.85 -19.05 60.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.451 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 89' ' ' CYS . 49.1 t -83.27 -69.72 0.61 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.135 . . . . 0.0 108.316 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 87' ' ' ARG . . . . . 0.476 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 16.2 mtp-105 -43.16 -28.75 0.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.292 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -74.03 -47.22 38.38 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 109.32 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 89' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 86' ' ' CYS . 1.7 t -58.8 -61.06 2.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.53 1.144 . . . . 0.0 108.267 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 90' ' ' MET . . . . . 0.447 ' O ' ' N ' ' A' ' 95' ' ' LYS . 2.4 ppp? -53.79 -21.69 7.91 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 91' ' ' LYS . . . . . 0.441 ' N ' ' HG3' ' A' ' 90' ' ' MET . 5.0 ttpt -53.1 -54.3 37.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.103 . . . . 0.0 109.33 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 3.3 m -97.97 -58.33 2.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 0.0 110.403 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 93' ' ' ASN . . . . . 0.427 ' O ' ' HA ' ' A' ' 6' ' ' PRO . 3.4 m-80 -43.63 -56.32 3.8 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.112 . . . . 0.0 109.311 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 47.2 t -92.19 -109.24 0.1 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 108.281 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 90' ' ' MET . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.154 . . . . 0.0 109.254 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 3.0 mt . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -101.04 133.17 45.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.584 1.177 . . . . 0.0 109.977 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 -131.67 -58.05 0.98 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.308 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 54.9 t80 -135.42 90.31 2.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 111.004 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -141.2 152.06 63.47 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.117 . . . . 0.0 109.297 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 137.95 22.3 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.486 1.782 . . . . 0.0 110.98 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 43.2 t -94.29 90.67 2.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.304 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -95.47 21.61 7.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 1.055 ' SG ' ' SG ' ' A' ' 13' ' ' CYS . 0.7 OUTLIER 61.85 62.99 1.18 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 108.352 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 4.3 mtpt -89.25 -85.7 0.2 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.257 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -64.31 -10.92 44.5 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.548 1.155 . . . . 0.0 110.976 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.7 mm100 -89.34 -12.54 40.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 0.798 . . . . 0.0 110.33 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 1.055 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 60.8 m -113.44 68.51 0.68 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 108.319 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 3.2 m -115.55 -43.29 3.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.088 . . . . 0.0 110.394 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.586 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -75.55 -46.37 4.26 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.122 . . . . 0.0 110.397 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 16' ' ' PRO . . . . . 0.586 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.4 Cg_endo -74.96 -12.27 21.58 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.516 1.798 . . . . 0.0 111.014 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 85.1 m -124.27 19.49 8.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 108.327 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.485 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.0 OUTLIER -69.96 -56.07 7.83 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 110.313 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 19' ' ' PRO . . . . . 0.485 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -75.05 -22.58 14.57 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.486 1.782 . . . . 0.0 110.998 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.96 HD22 ' O ' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -75.29 -43.22 52.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.274 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 5.8 m -64.67 -42.97 95.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 0.0 110.411 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.28 -37.81 67.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.238 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.4 ' O ' ' SG ' ' A' ' 27' ' ' CYS . 0.1 OUTLIER -57.88 -68.86 0.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 108.32 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 3.1 mtpt -42.11 -50.19 4.76 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 109.301 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -52.66 -68.54 0.16 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 110.257 -179.952 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.81 -39.27 0.77 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 109.305 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 27' ' ' CYS . . . . . 0.429 ' O ' ' N ' ' A' ' 31' ' ' CYS . 16.0 m -64.91 -61.6 2.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 108.304 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -40.98 -48.66 3.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.314 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 43.1 mm-40 -61.17 -44.8 96.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.14 . . . . 0.0 110.267 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' SER . . . . . 0.403 ' N ' ' O ' ' A' ' 27' ' ' CYS . 0.2 OUTLIER -91.96 24.85 3.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.56 1.163 . . . . 0.0 110.021 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 27' ' ' CYS . 56.4 m -159.1 42.57 0.23 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.151 . . . . 0.0 108.291 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -86.63 -57.57 2.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.311 179.947 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 42.8 p -67.05 -27.59 67.51 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 110.432 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -48.62 113.69 0.82 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 1.118 . . . . 0.0 109.99 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.29 -60.46 1.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 179.942 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -85.64 89.27 7.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 12.5 mtpt -68.77 -62.05 1.55 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.1 -54.43 3.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 39' ' ' THR . . . . . 0.404 ' O ' ' C ' ' A' ' 40' ' ' CYS . 46.0 m -55.6 -59.54 4.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 110.392 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.404 ' C ' ' O ' ' A' ' 39' ' ' THR . 2.8 t -41.05 -53.74 2.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 108.241 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 41' ' ' ARG . . . . . 0.408 ' O ' ' N ' ' A' ' 44' ' ' CYS . 4.1 mtt180 -62.19 -57.62 10.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 110.297 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.4 -48.7 1.96 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 110.288 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 1.7 m-80 -71.07 -42.28 69.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.322 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 44' ' ' CYS . . . . . 0.596 ' O ' ' HB3' ' A' ' 47' ' ' ALA . 34.5 t -53.88 -33.54 56.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 108.324 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -62.74 -40.75 98.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.322 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 2.7 tppp? -75.56 -23.07 56.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.596 ' HB3' ' O ' ' A' ' 44' ' ' CYS . . . -48.37 -60.72 2.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 109.255 -179.947 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 15.4 t0 -165.47 53.95 0.11 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.562 1.164 . . . . 0.0 109.328 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 7.4 m -142.36 24.57 1.93 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.146 . . . . 0.0 108.278 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.568 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 8.4 mm-40 -67.12 -47.68 50.8 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 110.269 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.836 ' O ' HG23 ' A' ' 55' ' ' VAL . 18.3 Cg_endo -74.98 -22.95 14.31 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.422 1.748 . . . . 0.0 111.007 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 45.3 mt-30 -80.25 -58.87 2.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 110.281 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 3.2 t70 -51.98 -31.66 30.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 54' ' ' LYS . . . . . 0.429 ' C ' ' N ' ' A' ' 56' ' ' CYS . 7.3 mtpt -71.91 -67.12 0.56 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.425 1.078 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.836 HG23 ' O ' ' A' ' 51' ' ' PRO . 69.7 t -39.01 -31.42 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 56' ' ' CYS . . . . . 0.624 ' SG ' HD12 ' A' ' 20' ' ' LEU . 6.8 t -67.71 -65.66 0.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 0.0 108.303 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.418 ' C ' ' O ' ' A' ' 56' ' ' CYS . 53.6 t0 -39.29 -51.5 2.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -44.83 -52.11 8.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.638 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 40.7 t -49.34 -61.77 1.91 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 108.284 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 27.3 mtt180 -53.5 -39.44 64.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 110.265 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -65.28 -40.9 94.47 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.494 1.121 . . . . 0.0 110.974 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.14 -40.32 71.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 63' ' ' CYS . . . . . 0.543 ' HA ' ' HB3' ' A' ' 66' ' ' ALA . 0.5 OUTLIER -56.41 -45.12 80.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 108.289 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -44.37 -55.78 4.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.578 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 10.5 mttt -70.21 -39.23 75.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.473 1.108 . . . . 0.0 109.236 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 66' ' ' ALA . . . . . 0.543 ' HB3' ' HA ' ' A' ' 63' ' ' CYS . . . -53.82 -52.09 61.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.353 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 67' ' ' CYS . . . . . 0.578 ' HA ' ' HB3' ' A' ' 70' ' ' ALA . 48.6 t -58.07 -51.29 70.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 108.331 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -45.9 -35.08 4.29 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.446 1.091 . . . . 0.0 110.286 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -90.5 -26.13 19.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.578 ' HB3' ' HA ' ' A' ' 67' ' ' CYS . . . -78.92 -77.16 0.18 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.338 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -60.15 -73.36 0.09 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.553 1.158 . . . . 0.0 109.26 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 62.9 m -73.76 167.83 20.62 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.469 1.105 . . . . 0.0 108.266 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -172.67 -43.72 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.115 . . . . 0.0 109.26 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 8.2 t -88.95 -43.21 11.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.134 . . . . 0.0 109.996 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -57.51 -35.44 70.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 110.307 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 18.1 m -116.01 102.4 53.87 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 108.275 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -174.03 1.79 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.502 1.791 . . . . 0.0 111.037 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.78 -74.44 0.08 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.285 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 79' ' ' HIS . . . . . 0.436 ' O ' ' CB ' ' A' ' 80' ' ' GLU . 0.0 OUTLIER -61.85 -82.99 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.593 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 80' ' ' GLU . . . . . 0.436 ' CB ' ' O ' ' A' ' 79' ' ' HIS . 0.3 OUTLIER 81.95 147.83 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.275 179.983 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 56.7 m-70 -139.54 63.13 1.5 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.483 1.114 . . . . 0.0 109.573 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 57.11 57.24 4.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -77.9 131.55 37.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.153 . . . . 0.0 110.032 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 53.1 m-20 -58.63 -58.53 8.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.322 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 6.3 t -39.33 -44.94 1.37 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 110.393 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.418 ' C ' ' N ' ' A' ' 88' ' ' ALA . 51.9 t -64.36 -65.88 0.62 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 108.296 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 29.7 mtp85 -39.86 -30.05 0.08 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 110.321 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 88' ' ' ALA . . . . . 0.418 ' N ' ' C ' ' A' ' 86' ' ' CYS . . . -83.4 -59.11 2.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.271 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 17.3 t -42.39 -37.2 1.49 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 0.0 108.301 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 8.6 mtp -70.62 -62.73 1.28 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.999 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 10.0 tttt -51.48 -28.87 14.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.302 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 60.4 m -56.9 -57.99 10.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.414 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -126.33 -58.73 1.34 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.434 1.084 . . . . 0.0 109.313 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 29.2 m -70.3 71.24 0.43 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 108.321 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 6.1 tttt . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 -179.999 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 1.6 pt . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 85.3 p -61.99 135.34 57.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.963 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -134.97 152.8 52.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.291 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -118.53 117.87 30.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.13 . . . . 0.0 111.006 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -163.91 156.3 15.07 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -175.23 2.26 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.519 1.799 . . . . 0.0 110.989 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.0 t -134.94 125.9 46.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.292 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 25.0 p-10 -122.71 151.43 41.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 109.345 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -79.85 56.81 2.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 108.252 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 1.4 tttp -98.1 -81.44 0.44 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.29 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -68.29 -7.63 52.45 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.496 1.122 . . . . 0.0 111.025 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.7 mm100 -95.17 -23.19 17.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 0.749 . . . . 0.0 110.265 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 87.1 m -101.7 71.71 1.33 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 108.317 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.8 m -112.68 -39.25 4.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.566 1.166 . . . . 0.0 110.43 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.591 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -75.75 -45.61 4.09 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 110.414 179.985 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 16' ' ' PRO . . . . . 0.591 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.01 -14.5 21.09 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.524 1.802 . . . . 0.0 111.01 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 80.8 m -121.78 20.28 10.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 108.298 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.478 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.0 OUTLIER -69.64 -56.16 8.28 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 110.308 -179.959 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 19' ' ' PRO . . . . . 0.478 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -74.99 -27.34 10.11 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.489 1.784 . . . . 0.0 110.995 179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.713 HD13 ' N ' ' A' ' 21' ' ' THR . 0.1 OUTLIER -68.6 -58.11 4.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.713 ' N ' HD13 ' A' ' 20' ' ' LEU . 10.8 m -52.33 -51.5 58.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 110.406 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.94 -40.35 43.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.302 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -65.91 -51.58 57.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 108.252 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -56.97 -46.26 82.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.407 1.067 . . . . 0.0 109.305 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -56.52 -68.1 0.25 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 110.271 -179.972 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.61 -38.37 0.6 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.526 1.141 . . . . 0.0 109.244 -179.962 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 89.3 m -68.43 -60.74 2.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 108.264 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -42.22 -51.85 4.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 18.2 mm-40 -52.24 -53.2 46.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.454 1.096 . . . . 0.0 110.276 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.15 -30.6 70.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.451 1.094 . . . . 0.0 110.012 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 73.8 m -97.12 46.09 1.04 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 108.285 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -69.48 -71.35 0.23 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 110.286 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 2.1 p -95.05 52.87 1.49 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.143 . . . . 0.0 110.43 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 2.4 p -99.78 125.39 45.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.034 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -53.11 -54.15 39.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 11.6 m-20 -104.75 61.1 0.7 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.284 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -42.15 -51.35 4.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.117 . . . . 0.0 109.293 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -43.76 -64.91 0.57 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.346 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 42.8 m -57.36 -51.4 69.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 110.407 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 51.4 t -43.23 -65.32 0.5 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 108.316 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 41' ' ' ARG . . . . . 0.414 ' O ' ' N ' ' A' ' 45' ' ' LYS . 34.1 mtp180 -54.6 -48.13 72.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 110.347 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -45.91 -50.71 14.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 110.355 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 4.0 t-20 -61.93 -45.56 93.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.152 . . . . 0.0 109.3 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 44' ' ' CYS . . . . . 0.418 ' O ' ' HB3' ' A' ' 47' ' ' ALA . 18.9 t -60.62 -31.88 71.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 108.296 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 45' ' ' LYS . . . . . 0.414 ' N ' ' O ' ' A' ' 41' ' ' ARG . 0.0 OUTLIER -64.96 -26.12 68.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -88.88 -22.02 23.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.31 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.418 ' HB3' ' O ' ' A' ' 44' ' ' CYS . . . -47.26 -61.01 2.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 179.947 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -164.95 42.03 0.08 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -136.62 26.87 3.08 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.534 1.146 . . . . 0.0 108.343 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.522 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.3 OUTLIER -78.02 -49.72 1.93 Allowed Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 0.0 110.283 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.545 ' O ' HG23 ' A' ' 55' ' ' VAL . 18.2 Cg_endo -75.05 -29.65 7.92 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.444 1.76 . . . . 0.0 111.014 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 51.9 mt-30 -69.74 -52.45 25.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 110.281 179.94 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -55.15 -27.04 42.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.294 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 54' ' ' LYS . . . . . 0.409 ' C ' ' N ' ' A' ' 56' ' ' CYS . 7.1 mttt -74.7 -64.32 1.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 0.0 109.304 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.545 HG23 ' O ' ' A' ' 51' ' ' PRO . 81.4 t -40.27 -32.27 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.265 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 56' ' ' CYS . . . . . 0.409 ' N ' ' C ' ' A' ' 54' ' ' LYS . 9.8 t -67.75 -58.65 4.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 108.277 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 58.1 t0 -42.67 -55.83 3.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 109.336 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.552 ' HB1' ' HE2' ' A' ' 62' ' ' LYS . . . -41.02 -55.46 2.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.276 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 43.0 t -48.32 -52.04 23.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 108.338 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 50.0 mtt180 -61.79 -36.81 82.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 110.259 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.9 ttp -68.44 -42.13 79.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 110.97 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 62' ' ' LYS . . . . . 0.552 ' HE2' ' HB1' ' A' ' 58' ' ' ALA . 0.0 OUTLIER -71.32 -42.8 68.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.455 1.097 . . . . 0.0 109.283 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 63' ' ' CYS . . . . . 0.611 ' O ' ' HB3' ' A' ' 66' ' ' ALA . 0.5 OUTLIER -52.81 -58.89 5.4 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.108 . . . . 0.0 108.294 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 10.8 t60 -39.97 -66.77 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.589 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.72 -34.49 52.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.264 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 66' ' ' ALA . . . . . 0.611 ' HB3' ' O ' ' A' ' 63' ' ' CYS . . . -63.99 -51.67 63.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 67' ' ' CYS . . . . . 0.428 ' HA ' ' HB3' ' A' ' 70' ' ' ALA . 0.4 OUTLIER -53.87 -42.07 68.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 108.311 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.401 ' O ' ' C ' ' A' ' 72' ' ' CYS . 3.3 tmm_? -56.94 -47.73 79.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 110.286 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -81.39 3.67 23.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.299 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.428 ' HB3' ' HA ' ' A' ' 67' ' ' CYS . . . -101.88 -57.58 2.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 109.302 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 26.3 m-80 -96.77 -57.82 2.2 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 0.0 109.366 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 72' ' ' CYS . . . . . 0.401 ' C ' ' O ' ' A' ' 68' ' ' ARG . 22.1 m -72.88 61.02 0.54 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 108.296 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -86.21 -44.75 11.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 109.332 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 74' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 75' ' ' GLU . 4.0 m -69.86 -57.59 4.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 110.016 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 75' ' ' GLU . . . . . 0.4 ' C ' ' O ' ' A' ' 74' ' ' SER . 22.8 mp0 -38.0 -75.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.161 . . . . 0.0 110.319 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -59.38 110.45 2.73 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 108.289 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -79.22 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.541 1.811 . . . . 0.0 110.997 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -163.65 147.84 10.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 109.333 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 43.68 81.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.611 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -174.41 83.31 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 110.306 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 10.0 m80 -42.44 -53.16 4.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.613 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 8.0 mtmt -129.22 123.56 32.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.163 . . . . 0.0 109.33 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -118.11 144.82 45.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.03 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 32.8 t0 -48.74 -63.86 0.97 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 0.0 109.264 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 85' ' ' THR . . . . . 0.465 ' CG2' ' N ' ' A' ' 86' ' ' CYS . 8.0 t -58.26 -50.91 71.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 110.415 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 86' ' ' CYS . . . . . 0.465 ' N ' ' CG2' ' A' ' 85' ' ' THR . 1.8 t -49.41 -65.64 0.53 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 108.272 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 20.2 mtp180 -38.56 -49.48 1.52 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 110.288 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 88' ' ' ALA . . . . . 0.453 ' HB3' ' O ' ' A' ' 85' ' ' THR . . . -53.42 -49.16 67.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 89' ' ' CYS . . . . . 0.437 ' N ' ' O ' ' A' ' 86' ' ' CYS . 6.2 t -61.95 -56.36 20.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 108.288 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 59.7 mtp -52.91 -25.22 11.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 110.998 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 9.2 tttt -50.79 -51.34 51.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.326 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 4.1 m -103.24 -58.5 1.86 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.339 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 10.4 m-80 -40.42 -46.76 2.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 77.9 m -110.64 77.07 1.02 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 0.0 108.31 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 4.4 tttt . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.425 1.078 . . . . 0.0 109.268 179.991 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.668 HD12 ' N ' ' A' ' 2' ' ' SER . 2.5 pp . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' SER . . . . . 0.668 ' N ' HD12 ' A' ' 1' ' ' ILE . 69.2 m 62.82 101.58 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.135 . . . . 0.0 110.005 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.5 mt-10 65.68 159.82 0.12 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.299 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 16.4 m-85 -76.83 123.83 26.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.152 . . . . 0.0 110.975 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -110.47 160.0 30.11 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.346 179.944 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.97 -177.63 3.6 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.482 1.78 . . . . 0.0 111.07 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 74.0 t -105.66 -21.68 5.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.133 . . . . 0.0 109.292 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 20.6 m-20 49.82 -176.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 6.5 m -153.1 -47.98 0.1 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 108.283 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.66 -45.69 39.07 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -72.07 -46.26 36.76 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.455 1.097 . . . . 0.0 111.027 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.406 ' O ' ' SG ' ' A' ' 13' ' ' CYS . 9.9 mm-40 -72.63 57.93 0.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 0.747 . . . . 0.0 110.316 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.406 ' SG ' ' O ' ' A' ' 12' ' ' GLN . 44.7 m -160.43 63.61 0.32 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 108.269 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.445 ' O ' ' N ' ' A' ' 18' ' ' GLU . 2.0 m -110.11 -49.7 3.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 110.422 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.585 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -60.68 -46.37 97.11 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 110.405 179.963 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 16' ' ' PRO . . . . . 0.585 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -74.99 -16.01 20.46 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.52 1.8 . . . . 0.0 111.01 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 60.2 m -119.91 28.74 7.92 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 108.29 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.506 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.4 OUTLIER -74.7 -57.19 2.02 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 110.291 179.97 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 19' ' ' PRO . . . . . 0.506 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -75.01 -34.49 3.77 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.475 1.776 . . . . 0.0 111.014 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.863 HD22 ' O ' ' A' ' 20' ' ' LEU . 0.1 OUTLIER -61.18 -53.2 59.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.269 -179.998 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 13.0 m -59.0 -56.89 16.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.366 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.69 -37.95 30.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 109.264 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 9.8 t -60.97 -56.62 18.98 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.511 1.132 . . . . 0.0 108.312 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 26.6 mtpt -53.99 -49.18 69.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 109.301 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -52.92 -66.9 0.3 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.295 179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.54 -44.59 1.46 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 109.298 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 1.7 m -59.63 -56.11 25.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.443 1.09 . . . . 0.0 108.273 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -40.57 -52.3 2.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.31 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 39.4 mm-40 -55.44 -45.43 76.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.334 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -72.67 -11.34 60.59 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.084 . . . . 0.0 110.023 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 87.5 m -120.41 54.21 1.06 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 108.289 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -103.08 -55.89 2.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.434 1.084 . . . . 0.0 110.256 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 74.8 p -70.72 -24.74 62.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.373 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.27 135.53 32.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.509 1.131 . . . . 0.0 110.015 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -53.79 -61.0 2.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.097 . . . . 0.0 109.291 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -93.66 88.12 5.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 109.298 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 mppt? -63.29 -58.34 7.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.54 -69.61 0.13 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 30.7 m -45.84 -53.62 9.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 110.371 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.441 ' O ' ' N ' ' A' ' 44' ' ' CYS . 33.3 t -47.1 -66.11 0.46 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.135 . . . . 0.0 108.298 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 41' ' ' ARG . . . . . 0.444 ' O ' ' N ' ' A' ' 45' ' ' LYS . 17.9 mtm180 -48.96 -53.68 18.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 110.293 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -46.9 -53.04 13.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 110.25 -179.938 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 43' ' ' ASN . . . . . 0.702 ' O ' ' HB2' ' A' ' 47' ' ' ALA . 5.6 m-20 -71.46 -22.77 61.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 44' ' ' CYS . . . . . 0.441 ' N ' ' O ' ' A' ' 40' ' ' CYS . 2.9 t -77.38 -22.66 51.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 108.304 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 45' ' ' LYS . . . . . 0.502 ' CE ' ' OD2' ' A' ' 53' ' ' ASP . 0.0 OUTLIER -75.17 -51.08 14.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 179.982 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -80.17 -6.25 57.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.702 ' HB2' ' O ' ' A' ' 43' ' ' ASN . . . -65.1 -62.14 1.72 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 44.2 t0 -121.79 -32.55 3.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.105 . . . . 0.0 109.305 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.417 ' O ' ' HB2' ' A' ' 53' ' ' ASP . 1.6 m -80.73 53.03 1.81 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.515 1.135 . . . . 0.0 108.293 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.469 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.2 OUTLIER -83.06 -53.81 0.58 Allowed Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 110.331 179.959 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.469 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.97 -33.78 4.36 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.511 1.795 . . . . 0.0 111.033 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 62.0 mt-30 -64.66 -52.03 59.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.305 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 53' ' ' ASP . . . . . 0.502 ' OD2' ' CE ' ' A' ' 45' ' ' LYS . 14.2 t70 -53.26 -31.56 44.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 54' ' ' LYS . . . . . 0.408 ' O ' ' C ' ' A' ' 55' ' ' VAL . 19.0 mttt -71.6 -62.58 1.36 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.263 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.729 ' O ' ' HB3' ' A' ' 58' ' ' ALA . 55.8 t -39.98 -57.77 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.311 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 56' ' ' CYS . . . . . 0.645 ' SG ' HD12 ' A' ' 20' ' ' LEU . 48.6 t -41.67 -62.47 0.88 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 108.272 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 20.7 t0 -42.97 -47.67 5.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.729 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -42.41 -57.75 2.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.28 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 44.3 t -43.64 -52.49 6.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 108.288 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 95.6 mtt180 -60.42 -35.26 75.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.269 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.451 ' N ' ' O ' ' A' ' 58' ' ' ALA . 1.2 ttp -71.7 -43.5 65.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 110.975 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.54 -53.17 14.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 63' ' ' CYS . . . . . 0.411 ' HA ' ' HB3' ' A' ' 66' ' ' ALA . 17.1 t -49.55 -54.99 15.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.469 1.106 . . . . 0.0 108.286 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 13.0 t-80 -39.88 -56.3 1.82 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.133 . . . . 0.0 109.597 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.01 -48.84 67.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 66' ' ' ALA . . . . . 0.411 ' HB3' ' HA ' ' A' ' 63' ' ' CYS . . . -46.89 -59.35 3.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.153 . . . . 0.0 109.298 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 67' ' ' CYS . . . . . 0.416 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 6.4 t -57.28 -46.73 82.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 108.337 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.0 -44.94 67.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.097 . . . . 0.0 110.308 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -78.48 -18.4 54.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.309 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.416 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -72.34 -72.16 0.25 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 8.8 m-80 -78.3 -69.09 0.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 109.281 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 72' ' ' CYS . . . . . 0.593 ' O ' ' HB2' ' A' ' 73' ' ' ALA . 8.4 m -65.66 -178.6 0.57 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 108.271 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 73' ' ' ALA . . . . . 0.593 ' HB2' ' O ' ' A' ' 72' ' ' CYS . . . 170.68 -49.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.7 t -83.58 -39.24 20.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.981 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -54.41 -24.29 19.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 110.266 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -105.93 104.79 50.86 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 108.316 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 177.81 8.08 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.49 1.784 . . . . 0.0 110.983 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 78' ' ' LYS . . . . . 0.432 ' O ' ' CB ' ' A' ' 79' ' ' HIS . 39.6 tptt -71.81 142.13 49.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 109.26 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 79' ' ' HIS . . . . . 0.432 ' CB ' ' O ' ' A' ' 78' ' ' LYS . 0.1 OUTLIER 82.09 -53.38 0.23 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.598 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 2.9 mp0 -74.45 164.88 26.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 110.269 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 6.4 p80 -156.54 -49.04 0.07 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.473 1.108 . . . . 0.0 109.638 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.9 mtmt -85.23 53.95 2.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -88.14 137.55 32.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.135 . . . . 0.0 109.993 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 27.6 m-20 -55.47 -42.67 74.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -63.7 -18.43 64.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 110.413 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 2.7 t -94.65 -43.44 8.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 108.294 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 43.1 mtp180 -59.73 -33.86 72.19 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.15 . . . . 0.0 110.303 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -72.12 -32.71 67.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 109.294 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 3.7 t -72.63 -58.72 3.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 108.31 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 90' ' ' MET . . . . . 0.446 ' HG3' ' N ' ' A' ' 91' ' ' LYS . 2.5 ppp? -57.42 -24.24 54.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 111.007 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 91' ' ' LYS . . . . . 0.446 ' N ' ' HG3' ' A' ' 90' ' ' MET . 6.6 ttpt -80.84 -7.05 59.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.324 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 30.5 m -89.07 -43.1 11.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 110.43 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 93' ' ' ASN . . . . . 0.407 ' O ' ' N ' ' A' ' 95' ' ' LYS . 0.2 OUTLIER -115.6 -55.07 2.47 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.45 1.094 . . . . 0.0 109.305 179.974 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 94' ' ' CYS . . . . . 0.428 ' C ' ' O ' ' A' ' 90' ' ' MET . 60.2 m -69.76 65.36 0.22 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.563 1.164 . . . . 0.0 108.304 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.407 ' N ' ' O ' ' A' ' 93' ' ' ASN . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 9.4 mm . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 10.8 t -122.33 -51.86 1.96 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 110.011 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -147.43 109.5 4.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.14 . . . . 0.0 110.273 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.658 ' O ' ' HB3' ' A' ' 5' ' ' ALA . 0.2 OUTLIER -170.05 148.14 3.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 111.036 179.957 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.658 ' HB3' ' O ' ' A' ' 4' ' ' PHE . . . 80.95 154.89 0.12 Allowed Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.094 . . . . 0.0 109.316 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 155.63 43.11 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.465 1.771 . . . . 0.0 110.993 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.4 ' O ' ' CB ' ' A' ' 8' ' ' ASP . 76.8 t -76.79 -78.51 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.11 . . . . 0.0 109.32 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' ASP . . . . . 0.4 ' CB ' ' O ' ' A' ' 7' ' ' VAL . 6.4 m-20 75.22 121.08 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.94 ' SG ' ' SG ' ' A' ' 13' ' ' CYS . 0.1 OUTLIER -78.08 68.42 4.11 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.15 . . . . 0.0 108.317 179.986 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -97.25 -77.59 0.49 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.27 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -71.51 -3.97 55.75 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.561 1.163 . . . . 0.0 111.02 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 3.2 mm100 -96.83 -25.18 15.56 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.448 0.734 . . . . 0.0 110.272 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.94 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 50.1 m -105.03 64.03 0.71 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 108.303 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.439 ' O ' ' N ' ' A' ' 18' ' ' GLU . 2.7 m -96.13 -41.93 8.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 110.414 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.596 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -63.36 -45.49 84.44 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 110.421 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 16' ' ' PRO . . . . . 0.596 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.03 -23.96 13.23 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.525 1.803 . . . . 0.0 111.012 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' CYS . . . . . 0.511 ' HB3' HD23 ' A' ' 20' ' ' LEU . 4.9 m -114.72 30.77 7.1 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.485 1.116 . . . . 0.0 108.336 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.523 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.3 OUTLIER -77.69 -50.03 2.04 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.381 1.051 . . . . 0.0 110.32 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 19' ' ' PRO . . . . . 0.523 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.99 -37.9 1.83 Allowed 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.476 1.777 . . . . 0.0 110.951 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.61 HD13 ' HA ' ' A' ' 53' ' ' ASP . 2.0 tp -56.52 -59.24 5.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.271 -179.915 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 2.3 m -50.84 -49.87 57.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 110.355 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.08 -28.28 57.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.289 -179.922 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -68.78 -63.07 1.13 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 108.302 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -49.63 -47.96 49.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 109.293 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.407 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -52.57 -68.32 0.18 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 110.284 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.4 OUTLIER -39.69 -40.09 0.87 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 39.6 m -66.0 -58.15 6.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.563 1.165 . . . . 0.0 108.297 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -41.38 -52.5 3.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 -179.943 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 23.2 mm-40 -51.37 -56.72 11.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.339 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.16 -25.02 67.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 110.006 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 57.1 m -106.97 51.74 0.73 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 108.276 -179.932 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -77.15 -44.75 29.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 44.5 p -132.3 66.33 1.56 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.417 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -110.88 150.53 29.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 109.958 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.97 -69.38 0.14 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.271 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -108.17 91.29 3.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 109.334 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.15 -46.27 75.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.273 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.433 ' HG3' ' CD ' ' A' ' 42' ' ' ARG . 0.1 OUTLIER -54.37 -63.99 0.97 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.087 . . . . 0.0 109.332 -179.974 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 14.9 m -51.16 -47.25 62.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.404 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 7.8 t -46.99 -64.76 0.69 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 108.266 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 41' ' ' ARG . . . . . 0.403 ' O ' ' N ' ' A' ' 44' ' ' CYS . 75.8 mtp180 -59.32 -52.95 63.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 110.309 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.433 ' CD ' ' HG3' ' A' ' 38' ' ' LYS . 0.1 OUTLIER -42.78 -61.7 1.19 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.11 . . . . 0.0 110.302 179.98 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 7.5 t-20 -57.53 -29.81 64.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.286 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 44' ' ' CYS . . . . . 0.456 ' HA ' ' CB ' ' A' ' 47' ' ' ALA . 4.7 t -68.32 -23.67 64.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 108.293 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 3.8 ttpm? -64.24 -40.09 95.31 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 109.335 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 4.9 mttt -92.02 -13.23 31.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.456 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -58.4 -58.18 9.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.283 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.9 t70 -158.07 44.16 0.31 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.7 m -143.84 20.18 1.81 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 108.346 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.539 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.7 OUTLIER -68.33 -49.67 31.62 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 110.3 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.539 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -75.03 -38.22 1.67 Allowed 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.51 1.795 . . . . 0.0 111.001 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 78.2 mt-30 -60.57 -46.37 90.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.299 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 53' ' ' ASP . . . . . 0.61 ' HA ' HD13 ' A' ' 20' ' ' LEU . 37.7 t0 -61.3 -36.11 79.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.143 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 54' ' ' LYS . . . . . 0.42 ' C ' ' N ' ' A' ' 56' ' ' CYS . 7.6 mtpp -63.42 -60.81 2.88 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.13 . . . . 0.0 109.289 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 78.1 t -43.8 -27.73 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 56' ' ' CYS . . . . . 0.587 ' HB3' HD22 ' A' ' 20' ' ' LEU . 44.3 t -87.09 -59.88 2.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 0.0 108.297 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.409 ' C ' ' O ' ' A' ' 56' ' ' CYS . 0.3 OUTLIER -39.99 -33.43 0.21 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.554 1.159 . . . . 0.0 109.266 -179.97 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.464 ' O ' ' N ' ' A' ' 61' ' ' MET . . . -66.3 -55.34 16.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.295 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.42 ' N ' ' O ' ' A' ' 56' ' ' CYS . 13.5 t -51.31 -27.9 10.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 108.284 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 15.6 mtp180 -82.14 -26.77 33.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.523 1.14 . . . . 0.0 110.362 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 61' ' ' MET . . . . . 0.464 ' N ' ' O ' ' A' ' 58' ' ' ALA . 0.0 OUTLIER -83.35 -12.08 56.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.52 1.137 . . . . 0.0 110.97 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 55.9 mttt -96.56 -59.74 1.76 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 63' ' ' CYS . . . . . 0.478 ' HA ' ' HB3' ' A' ' 66' ' ' ALA . 0.0 OUTLIER -46.14 -40.95 11.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 108.308 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.449 ' NE2' ' C ' ' A' ' 95' ' ' LYS . 0.0 OUTLIER -48.96 -62.1 1.71 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.603 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.16 -36.83 84.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 66' ' ' ALA . . . . . 0.478 ' HB3' ' HA ' ' A' ' 63' ' ' CYS . . . -56.65 -59.75 4.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.284 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 67' ' ' CYS . . . . . 0.532 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 34.4 t -49.09 -45.9 43.93 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 108.308 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -57.21 -46.67 82.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 110.313 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -81.81 4.03 23.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 109.283 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.532 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -92.09 -70.76 0.68 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.094 . . . . 0.0 109.239 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 71' ' ' ASN . . . . . 0.432 ' O ' ' N ' ' A' ' 73' ' ' ALA . 8.9 m-80 -89.95 -55.1 3.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.559 1.162 . . . . 0.0 109.271 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 78.1 m -71.04 62.05 0.29 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.454 1.097 . . . . 0.0 108.29 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 73' ' ' ALA . . . . . 0.432 ' N ' ' O ' ' A' ' 71' ' ' ASN . . . -88.43 -31.34 18.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 1.152 . . . . 0.0 109.316 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -93.85 -50.46 5.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.011 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 12.1 mp0 -47.77 -25.64 1.32 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.107 . . . . 0.0 110.259 -179.945 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 23.0 m -116.9 100.93 53.62 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 108.34 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 166.15 29.86 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.485 1.782 . . . . 0.0 111.027 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.34 56.8 2.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -169.42 38.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.587 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -155.13 -177.32 6.45 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.566 1.166 . . . . 0.0 110.313 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 81' ' ' HIS . . . . . 0.412 ' CD2' ' HG2' ' A' ' 82' ' ' LYS . 7.1 p-80 -119.04 -48.71 2.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 109.622 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.412 ' HG2' ' CD2' ' A' ' 81' ' ' HIS . 0.1 OUTLIER -158.02 79.44 0.84 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.29 179.928 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -69.74 154.41 42.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.002 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 23.2 t0 -57.44 -64.25 0.96 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.307 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 1.5 t -48.39 -31.12 5.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 110.41 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 49.2 t -72.15 -62.85 1.28 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.1 . . . . 0.0 108.286 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 50.1 mtp180 -44.92 -39.66 5.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -71.7 -53.86 12.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.094 . . . . 0.0 109.333 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 46.8 t -44.11 -41.16 5.42 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 1.136 . . . . 0.0 108.312 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 35.9 mtp -71.31 -60.79 2.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.979 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 11.0 ttmt -51.18 -25.41 5.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 99.6 m -66.54 -58.4 5.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 110.375 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 93' ' ' ASN . . . . . 0.449 ' O ' ' N ' ' A' ' 95' ' ' LYS . 6.6 m120 -124.3 -64.55 1.11 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 109.358 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 94' ' ' CYS . . . . . 0.402 ' O ' ' C ' ' A' ' 95' ' ' LYS . 74.8 m -68.44 71.77 0.2 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 108.298 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.449 ' C ' ' NE2' ' A' ' 64' ' ' HIS . 2.0 tmtt? . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.296 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 2.7 mp . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 49.7 m -49.44 116.72 1.85 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 110.038 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -75.03 110.88 9.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.273 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 79.4 m-85 54.26 174.4 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 110.977 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . 63.25 146.6 0.09 OUTLIER Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.45 1.094 . . . . 0.0 109.305 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 147.89 34.56 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.485 1.782 . . . . 0.0 111.021 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 15.9 t -50.9 149.37 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 15.4 p-10 -101.39 165.63 11.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 52.9 m -135.22 -48.59 0.72 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 108.321 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 5.1 mttt -51.33 -56.0 15.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.283 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -66.67 -54.57 21.71 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.47 1.106 . . . . 0.0 111.023 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -44.02 -39.3 4.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 0.794 . . . . 0.0 110.271 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 1.233 ' SG ' ' SG ' ' A' ' 59' ' ' CYS . 6.5 t -75.86 77.25 2.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 108.265 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.423 ' O ' ' CB ' ' A' ' 18' ' ' GLU . 3.4 m -115.86 -43.88 2.97 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.094 . . . . 0.0 110.356 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.605 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -73.41 -45.38 7.66 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 110.439 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 16' ' ' PRO . . . . . 0.605 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.01 -26.58 10.76 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.49 1.784 . . . . 0.0 111.024 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' CYS . . . . . 0.572 ' HB3' HD23 ' A' ' 20' ' ' LEU . 39.2 m -108.94 20.62 18.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 108.318 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.538 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.6 OUTLIER -72.94 -49.14 7.7 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.327 179.937 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 19' ' ' PRO . . . . . 0.538 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -74.94 -3.75 14.38 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.518 1.799 . . . . 0.0 110.982 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.697 HD22 ' HB2' ' A' ' 56' ' ' CYS . 2.9 tp -93.74 -63.18 1.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 109.317 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 3.5 m -46.73 -53.74 11.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.095 . . . . 0.0 110.378 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.75 -36.36 36.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.401 ' SG ' ' OE1' ' A' ' 52' ' ' GLN . 1.8 t -63.6 -59.75 4.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 108.295 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.86 -47.86 70.59 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.584 1.178 . . . . 0.0 109.301 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.404 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -55.17 -68.47 0.19 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.468 1.105 . . . . 0.0 110.267 -179.972 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.85 -46.46 1.98 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 109.302 -179.954 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 27' ' ' CYS . . . . . 0.4 ' O ' ' N ' ' A' ' 31' ' ' CYS . 92.9 m -64.1 -52.23 60.21 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.462 1.101 . . . . 0.0 108.276 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -44.2 -49.47 9.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.331 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 35.8 mm-40 -54.29 -57.81 9.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 110.295 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.82 -20.36 63.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.05 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.4 ' N ' ' O ' ' A' ' 27' ' ' CYS . 69.7 m -107.89 51.08 0.75 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.098 . . . . 0.0 108.292 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -92.05 -56.85 2.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 110.318 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 76.5 p -74.07 -26.79 60.57 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.487 1.117 . . . . 0.0 110.397 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.1 m -48.76 115.91 1.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 109.993 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -46.34 -67.67 0.26 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 109.34 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -75.44 80.36 2.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 109.311 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.5 mtmt -63.25 -58.69 6.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.25 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.3 tttp -42.24 -60.44 1.46 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 15.9 m -47.38 -47.05 26.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.423 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 2.0 t -62.6 -51.67 66.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 0.0 108.334 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 27.1 mtm180 -53.24 -29.68 33.99 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.333 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.0 -52.97 7.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 110.302 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -47.92 -34.94 9.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 109.283 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 44' ' ' CYS . . . . . 0.644 ' SG ' ' SG ' ' A' ' 49' ' ' CYS . 46.1 t -50.3 -44.35 53.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.094 . . . . 0.0 108.263 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 9.9 tttt -50.0 -31.19 12.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.449 1.093 . . . . 0.0 109.279 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 3.7 mmtp -92.96 -25.63 17.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.149 . . . . 0.0 109.273 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -53.98 -59.61 4.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 12.0 t0 -179.34 54.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 49' ' ' CYS . . . . . 0.644 ' SG ' ' SG ' ' A' ' 44' ' ' CYS . 1.6 m -142.83 20.32 1.98 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 108.333 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.533 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.7 OUTLIER -70.04 -49.94 17.71 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 110.302 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.533 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.98 -26.42 10.97 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.523 1.802 . . . . 0.0 110.998 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 52' ' ' GLN . . . . . 0.403 ' CD ' ' O ' ' A' ' 19' ' ' PRO . 79.5 mt-30 -73.85 -49.37 25.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 53' ' ' ASP . . . . . 0.458 ' HA ' HD13 ' A' ' 20' ' ' LEU . 6.3 t70 -61.65 -43.11 99.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.145 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 54' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 57' ' ' ASP . 15.7 mtpt -53.51 -53.29 53.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.299 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 6.8 t -50.86 -30.39 8.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.44 1.087 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 56' ' ' CYS . . . . . 0.697 ' HB2' HD22 ' A' ' 20' ' ' LEU . 5.4 t -71.9 -35.1 69.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 108.308 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.449 ' N ' ' O ' ' A' ' 54' ' ' LYS . 52.1 t0 -61.59 -53.62 53.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 0.0 109.312 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -57.19 -27.71 62.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 1.233 ' SG ' ' SG ' ' A' ' 13' ' ' CYS . 15.7 t -72.48 -57.3 4.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 108.304 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 5.1 mtt85 -60.12 -24.84 64.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 110.267 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -78.45 -49.96 12.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 110.974 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.47 -54.51 27.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.321 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 63' ' ' CYS . . . . . 0.505 ' O ' ' HB3' ' A' ' 66' ' ' ALA . 42.0 t -42.26 -59.7 1.72 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 0.0 108.272 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.3 t-160 -42.51 -69.12 0.15 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 1.146 . . . . 0.0 109.635 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 5.2 mttp -49.24 -40.85 35.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.301 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 66' ' ' ALA . . . . . 0.505 ' HB3' ' O ' ' A' ' 63' ' ' CYS . . . -59.22 -44.93 92.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.298 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 67' ' ' CYS . . . . . 0.424 ' O ' ' N ' ' A' ' 71' ' ' ASN . 0.8 OUTLIER -67.75 -44.98 76.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 108.287 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.471 ' HB2' ' CE ' ' A' ' 90' ' ' MET . 2.6 ttt180 -53.84 -60.41 3.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.293 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -61.25 -39.34 89.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 109.349 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.469 ' CB ' ' O ' ' A' ' 66' ' ' ALA . . . -66.94 -86.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 0.0 109.32 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 71' ' ' ASN . . . . . 0.424 ' N ' ' O ' ' A' ' 67' ' ' CYS . 0.5 OUTLIER -43.09 -69.19 0.14 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 179.976 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 72' ' ' CYS . . . . . 0.452 ' SG ' ' N ' ' A' ' 90' ' ' MET . 39.5 m -79.02 79.48 5.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 108.297 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -95.2 -51.27 4.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.1 m -97.63 33.88 1.96 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 0.0 109.998 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 75' ' ' GLU . . . . . 0.472 ' O ' ' CG2' ' A' ' 85' ' ' THR . 4.2 mm-40 -123.77 -39.8 2.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.137 . . . . 0.0 110.318 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.8 m -98.67 109.28 52.58 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 108.27 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -163.04 0.17 Allowed 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.484 1.781 . . . . 0.0 110.985 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.96 159.83 15.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.321 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 47.53 63.61 1.92 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 109.595 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -153.14 154.44 34.8 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.537 1.148 . . . . 0.0 110.311 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 16.8 m-70 -100.43 78.51 2.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.597 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 3.2 mtmp? 44.69 88.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.292 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 88.3 p -64.18 164.45 10.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 109.997 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 1.8 p-10 -64.33 -48.9 73.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 109.259 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 85' ' ' THR . . . . . 0.472 ' CG2' ' O ' ' A' ' 75' ' ' GLU . 1.1 t -53.47 -39.83 64.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.358 -179.931 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 52.1 t -65.92 -65.76 0.64 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 108.316 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 31.6 mtp180 -51.76 -27.8 13.29 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.488 1.117 . . . . 0.0 110.325 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 88' ' ' ALA . . . . . 0.434 ' O ' ' CB ' ' A' ' 91' ' ' LYS . . . -77.59 -43.76 30.62 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -59.24 -60.58 3.63 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.55 1.156 . . . . 0.0 108.277 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 90' ' ' MET . . . . . 0.471 ' CE ' ' HB2' ' A' ' 68' ' ' ARG . 73.4 mtp -46.7 -25.89 0.82 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.537 1.148 . . . . 0.0 110.97 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 91' ' ' LYS . . . . . 0.434 ' CB ' ' O ' ' A' ' 88' ' ' ALA . 5.8 tttt -48.68 -61.28 2.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 26.0 m -97.99 -15.62 20.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 110.361 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 66.4 m-80 -102.1 31.41 3.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.307 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER 176.65 95.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.143 . . . . 0.0 108.31 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.945 HD13 ' N ' ' A' ' 2' ' ' SER . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 2' ' ' SER . . . . . 0.945 ' N ' HD13 ' A' ' 1' ' ' ILE . 0.1 OUTLIER -133.33 107.2 7.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 110.035 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 32.8 mt-10 -71.43 170.92 12.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 110.244 -179.937 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.513 ' CG ' ' O ' ' A' ' 4' ' ' PHE . 18.1 p90 -172.42 106.54 0.18 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 111.051 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -177.83 151.67 0.85 Allowed Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.553 1.158 . . . . 0.0 109.276 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 167.76 26.33 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.551 1.816 . . . . 0.0 110.981 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.441 HG12 ' H ' ' A' ' 9' ' ' CYS . 36.9 t -104.39 159.82 5.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.258 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 18.4 t0 -159.87 36.28 0.18 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.501 1.126 . . . . 0.0 109.257 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' CYS . . . . . 0.881 ' SG ' ' SG ' ' A' ' 59' ' ' CYS . 0.5 OUTLIER 45.95 41.15 7.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 108.279 179.97 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.468 ' CG ' ' N ' ' A' ' 11' ' ' GLY . 4.5 pttp -82.02 -50.26 9.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.348 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' GLY . . . . . 0.468 ' N ' ' CG ' ' A' ' 10' ' ' LYS . . . -93.86 0.62 67.36 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.464 1.103 . . . . 0.0 110.998 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -108.34 1.41 21.82 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.43 0.723 . . . . 0.0 110.286 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.663 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 56.3 m -116.02 65.38 0.7 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 108.293 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.7 m -115.92 -47.27 2.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 110.438 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.579 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -75.3 -46.82 4.49 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 110.377 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 16' ' ' PRO . . . . . 0.579 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -74.97 -8.28 19.96 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.486 1.782 . . . . 0.0 111.001 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 87.9 m -127.76 14.46 6.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 108.262 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.455 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.0 OUTLIER -66.51 -54.47 23.7 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 110.268 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 19' ' ' PRO . . . . . 0.455 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -74.98 -32.1 5.68 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.466 1.772 . . . . 0.0 111.036 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.743 HD22 ' C ' ' A' ' 20' ' ' LEU . 0.0 OUTLIER -63.92 -59.55 4.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.646 ' N ' HD13 ' A' ' 20' ' ' LEU . 12.4 m -50.99 -51.25 54.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 110.355 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.85 -38.07 33.59 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 109.312 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -66.53 -52.5 45.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 108.311 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -57.57 -46.38 84.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 109.317 179.946 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -56.11 -66.98 0.34 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.457 1.098 . . . . 0.0 110.282 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 8.6 tmtt? -39.51 -38.74 0.62 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.277 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 71.1 m -68.72 -59.92 2.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 0.0 108.29 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -42.01 -47.83 4.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 44.3 mm-40 -56.75 -54.08 50.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 110.338 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -64.87 -19.21 65.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.994 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.491 ' O ' ' CD ' ' A' ' 37' ' ' LYS . 98.0 m -118.53 59.4 0.81 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 108.284 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -95.88 -59.83 1.77 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 110.293 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 10.6 t -77.71 -7.41 56.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.397 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.13 115.02 4.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.967 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.75 -67.92 0.22 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 109.268 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -81.52 83.42 7.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.491 ' CD ' ' O ' ' A' ' 31' ' ' CYS . 14.9 mtmm -68.48 -52.39 32.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -44.94 -51.63 9.56 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 99.3 m -68.21 -58.15 4.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.582 1.176 . . . . 0.0 110.386 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 16.8 t -41.7 -55.15 3.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.466 1.104 . . . . 0.0 108.299 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 41' ' ' ARG . . . . . 0.434 ' O ' ' N ' ' A' ' 44' ' ' CYS . 60.6 mtm180 -59.19 -54.28 48.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.095 . . . . 0.0 110.305 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.409 ' O ' ' N ' ' A' ' 45' ' ' LYS . 0.0 OUTLIER -43.07 -58.87 2.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.097 . . . . 0.0 110.303 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 3.4 t-20 -52.81 -32.67 45.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.317 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 44' ' ' CYS . . . . . 0.434 ' N ' ' O ' ' A' ' 41' ' ' ARG . 10.9 t -76.21 -29.0 57.44 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.488 1.118 . . . . 0.0 108.333 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 45' ' ' LYS . . . . . 0.409 ' N ' ' O ' ' A' ' 42' ' ' ARG . 0.0 OUTLIER -66.93 -29.73 69.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.321 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 46' ' ' LYS . . . . . 0.463 ' HD2' ' CG ' ' A' ' 50' ' ' GLU . 2.7 mmmm -90.95 -14.02 32.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.408 ' HB3' ' O ' ' A' ' 44' ' ' CYS . . . -58.07 -60.59 3.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 5.8 t70 -159.1 51.35 0.37 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.274 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -150.67 31.51 0.64 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 108.331 179.932 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.549 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.1 OUTLIER -78.29 -48.97 1.9 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.303 -179.979 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.705 ' O ' HG23 ' A' ' 55' ' ' VAL . 18.5 Cg_endo -74.94 -24.38 13.01 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.512 1.796 . . . . 0.0 111.014 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 34.6 mt-30 -76.53 -55.79 5.21 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 110.292 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.5 t70 -53.07 -29.95 33.27 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 54' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 57' ' ' ASP . 2.1 mttm -71.63 -64.37 0.94 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.155 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.705 HG23 ' O ' ' A' ' 51' ' ' PRO . 76.4 t -40.9 -33.73 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 109.304 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 56' ' ' CYS . . . . . 0.725 ' SG ' HD12 ' A' ' 20' ' ' LEU . 1.2 t -59.85 -54.92 40.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 108.322 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 57' ' ' ASP . . . . . 0.445 ' N ' ' O ' ' A' ' 54' ' ' LYS . 5.3 t0 -50.78 -42.93 58.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.443 1.09 . . . . 0.0 109.339 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 58' ' ' ALA . . . . . 0.473 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -51.29 -47.71 62.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.288 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.881 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 16.2 t -54.08 -56.75 15.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.133 . . . . 0.0 108.325 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 97.0 mtt180 -59.34 -34.7 72.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 110.342 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 2.3 ttp -64.37 -49.51 71.34 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 0.0 111.017 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.77 -41.97 95.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 63' ' ' CYS . . . . . 0.504 ' O ' ' CB ' ' A' ' 67' ' ' CYS . 1.1 m -60.22 -27.14 66.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 108.3 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -63.05 -44.07 96.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.655 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.55 -34.4 21.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.082 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 66' ' ' ALA . . . . . 0.477 ' HB3' ' HA ' ' A' ' 63' ' ' CYS . . . -70.02 -27.84 65.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 67' ' ' CYS . . . . . 0.504 ' CB ' ' O ' ' A' ' 63' ' ' CYS . 52.6 t -85.03 -16.45 40.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 108.331 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.48 -34.13 54.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 110.289 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -88.8 -23.01 22.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.359 179.937 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -76.08 -87.86 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.297 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -53.54 -71.35 0.07 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 86.5 m -72.07 157.69 37.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 108.273 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -172.51 -51.01 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.31 -37.68 60.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.115 . . . . 0.0 109.977 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 3.1 mp0 -65.97 -33.79 76.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.335 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -111.14 102.75 53.7 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.487 1.117 . . . . 0.0 108.294 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 -172.99 1.4 Allowed 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.476 1.777 . . . . 0.0 111.013 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -97.18 60.57 1.68 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 109.267 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 178.52 50.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.6 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 80' ' ' GLU . . . . . 0.413 ' HA ' ' OE1' ' A' ' 80' ' ' GLU . 0.0 OUTLIER -173.06 151.93 2.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.329 179.958 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 12.8 p80 -104.88 -56.62 2.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.45 1.094 . . . . 0.0 109.591 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -129.41 67.62 1.43 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.123 . . . . 0.0 109.341 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 17.1 t -65.23 151.48 46.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.984 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -57.38 -63.89 1.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 11.1 t -52.23 -39.72 60.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.153 . . . . 0.0 110.442 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 51.7 t -58.62 -62.3 1.96 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 108.281 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 39.8 mtp180 -45.67 -42.29 11.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 110.28 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -60.94 -43.78 98.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.303 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 89' ' ' CYS . . . . . 0.434 ' O ' ' N ' ' A' ' 93' ' ' ASN . 15.0 t -67.1 -58.84 4.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 108.307 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 90' ' ' MET . . . . . 0.403 ' HE2' ' HB3' ' A' ' 94' ' ' CYS . 8.5 mtp -57.97 -18.76 25.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 111.022 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.62 -37.36 70.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.544 1.152 . . . . 0.0 109.303 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.4 m -103.28 -59.16 1.76 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.417 1.073 . . . . 0.0 110.418 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 93' ' ' ASN . . . . . 0.434 ' N ' ' O ' ' A' ' 89' ' ' CYS . 1.9 m-80 -48.36 -39.89 23.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 109.273 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 94' ' ' CYS . . . . . 0.403 ' HB3' ' HE2' ' A' ' 90' ' ' MET . 2.0 t -131.59 -141.51 0.22 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 108.318 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.151 . . . . 0.0 109.269 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 90.2 t . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 67.6 m-20 -108.37 -175.12 2.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.252 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 26.5 m -147.06 -50.68 0.2 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.555 1.16 . . . . 0.0 108.303 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.71 -57.4 4.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.105 . . . . 0.0 109.315 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -63.8 -37.38 94.59 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.551 1.157 . . . . 0.0 110.991 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 8.8 mm-40 -82.02 59.11 4.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 0.756 . . . . 0.0 110.335 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 33.4 m -160.41 50.43 0.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 108.365 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.406 ' O ' ' N ' ' A' ' 18' ' ' GLU . 3.6 m -97.56 -38.67 9.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 110.381 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.549 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -65.7 -48.04 64.92 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 110.389 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . 0.549 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.04 -16.77 19.93 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.445 1.761 . . . . 0.0 110.992 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' CYS . . . . . 0.515 ' HB3' HD23 ' A' ' 20' ' ' LEU . 8.0 m -119.0 27.72 8.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 108.291 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.504 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.2 OUTLIER -75.7 -51.02 3.19 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 110.272 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' PRO . . . . . 0.504 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -75.01 -30.9 6.66 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.547 1.814 . . . . 0.0 111.007 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.634 HD22 ' HB2' ' A' ' 56' ' ' CYS . 2.5 tp -64.46 -63.05 1.23 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.4 m -47.01 -48.35 21.88 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.464 1.102 . . . . 0.0 110.391 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.71 -33.4 66.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.321 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.7 t -67.63 -53.03 31.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.437 1.086 . . . . 0.0 108.291 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.1 mtpm? -57.29 -47.68 80.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.288 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -56.51 -68.77 0.19 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -39.9 -42.6 1.36 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . 0.429 ' O ' ' N ' ' A' ' 31' ' ' CYS . 73.6 m -67.22 -54.32 22.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 108.324 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.407 ' C ' ' O ' ' A' ' 27' ' ' CYS . . . -40.14 -44.0 1.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.32 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 37.9 mm-40 -64.23 -55.08 24.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 110.283 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.51 -24.12 65.08 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 110.005 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 27' ' ' CYS . 91.3 m -108.15 50.85 0.76 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 108.333 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -81.39 124.28 29.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 110.325 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 45.3 p 45.46 30.41 0.73 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 110.432 -179.943 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -79.95 152.12 29.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.092 . . . . 0.0 109.976 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -54.95 111.64 0.88 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.293 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 6.9 m-20 65.13 66.14 0.56 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -41.16 -57.57 2.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 2.4 mptp? -41.45 -68.88 0.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.295 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 37.7 m -43.26 -56.66 3.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 110.375 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 16.9 t -46.18 -65.03 0.61 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 108.306 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 6.2 mtm180 -50.05 -49.94 49.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 110.287 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.74 -49.69 19.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 110.326 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 2.1 m-20 -64.74 -38.86 92.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.248 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 4.5 t -66.53 -22.69 66.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 108.271 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.84 -18.25 60.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.3 tppp? -95.18 -24.6 16.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.325 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -46.76 -60.86 2.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 109.268 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -161.3 41.9 0.15 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.302 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.8 m -128.94 24.74 5.64 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 0.0 108.286 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.534 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.9 OUTLIER -78.96 -49.67 1.5 Allowed Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.263 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.534 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -74.97 -38.48 1.59 Allowed 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.542 1.811 . . . . 0.0 110.988 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 83.7 mt-30 -60.18 -46.59 89.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.327 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . 0.432 ' HA ' HD13 ' A' ' 20' ' ' LEU . 39.1 t0 -61.51 -41.63 97.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.25 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 63.9 mttt -56.25 -54.16 48.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.335 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.471 HG12 ' O ' ' A' ' 16' ' ' PRO . 44.6 t -46.73 -34.85 2.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.578 1.174 . . . . 0.0 109.302 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' CYS . . . . . 0.634 ' HB2' HD22 ' A' ' 20' ' ' LEU . 4.0 t -62.26 -64.16 1.01 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 108.3 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.439 ' O ' ' N ' ' A' ' 61' ' ' MET . 28.2 t0 -42.28 -53.89 3.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.111 . . . . 0.0 109.334 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -41.66 -52.43 3.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.341 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.472 ' HB2' ' CG ' ' A' ' 16' ' ' PRO . 40.2 t -53.44 -56.6 15.51 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 108.297 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 9.6 mtt180 -57.04 -29.55 63.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 110.319 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.439 ' N ' ' O ' ' A' ' 57' ' ' ASP . 0.1 OUTLIER -76.48 -46.87 24.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 110.99 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.24 -56.82 8.27 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.263 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 11.4 t -43.19 -48.81 6.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 108.297 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -45.39 -50.33 12.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.591 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 1.2 ttmm -74.05 -52.95 11.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -44.44 -45.45 9.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.273 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 19.8 t -59.04 -60.71 3.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 108.256 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 9.2 ttm180 -43.27 -59.62 2.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.115 . . . . 0.0 110.275 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -58.99 -32.03 69.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 109.298 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 71' ' ' ASN . . . -75.46 -94.58 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 71' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 70' ' ' ALA . 6.5 m-80 -40.21 -72.8 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 84.2 m -71.09 172.41 9.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.115 . . . . 0.0 108.284 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -177.93 -46.98 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.115 . . . . 0.0 109.269 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -87.69 -32.69 19.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.992 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.9 mm-40 -73.18 -14.43 61.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 110.279 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.9 m -140.71 107.66 6.47 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 108.271 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -171.63 1.04 Allowed 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.497 1.788 . . . . 0.0 111.019 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 1.4 mtpt -57.32 -66.12 0.51 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 13.0 m170 -108.86 122.05 46.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.588 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -132.39 -165.49 1.6 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 110.301 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -159.24 70.8 0.49 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.56 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 18.6 mtmt 56.95 59.28 3.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.3 t -68.7 140.12 55.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 109.974 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 26.6 m-20 -66.72 -54.31 24.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.261 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -55.24 -20.68 11.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.125 . . . . 0.0 110.381 -179.939 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 35.1 t -80.67 -62.39 1.69 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 108.286 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . 0.409 ' O ' ' CB ' ' A' ' 91' ' ' LYS . 65.3 mtp180 -51.55 -26.83 9.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 0.0 110.292 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -79.59 -36.57 37.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.257 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 19.0 t -70.55 -55.13 9.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 108.249 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 6.5 mmm -60.94 -29.96 69.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 111.015 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . 0.409 ' CB ' ' O ' ' A' ' 87' ' ' ARG . 40.9 tttt -62.23 -46.38 89.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.442 1.089 . . . . 0.0 109.302 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.9 m -82.44 -57.85 3.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 110.414 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -57.84 -66.6 0.45 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 1.16 . . . . 0.0 109.305 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -72.19 71.78 0.88 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.538 1.149 . . . . 0.0 108.332 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.449 1.093 . . . . 0.0 109.289 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.761 HG11 ' HB2' ' A' ' 67' ' ' CYS . 11.8 p . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.247 -0.649 . . . . 0.0 109.247 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 7' ' ' VAL . 0.4 OUTLIER 40.02 85.59 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.408 ' O ' ' C ' ' A' ' 10' ' ' LYS . 12.5 m -42.36 -73.63 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 108.268 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 9' ' ' CYS . 0.7 OUTLIER 39.08 -106.57 0.05 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 109.318 -179.943 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . 0.406 ' C ' ' N ' ' A' ' 13' ' ' CYS . . . -44.31 -55.11 6.02 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.491 1.12 . . . . 0.0 110.973 -179.923 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.4 mp0 -43.22 -26.67 0.18 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 0.796 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 0.406 ' N ' ' C ' ' A' ' 11' ' ' GLY . 56.6 m -104.71 56.58 0.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 108.325 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.434 ' O ' ' N ' ' A' ' 18' ' ' GLU . 1.1 m -111.66 -44.04 3.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.133 . . . . 0.0 110.411 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.57 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -67.9 -47.42 42.52 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 110.392 179.967 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . 0.57 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.03 -10.58 21.22 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.538 1.81 . . . . 0.0 110.989 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 21.2 m -122.88 17.6 10.17 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.52 1.137 . . . . 0.0 108.271 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.495 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 1.1 tt0 -72.5 -51.91 6.98 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.448 1.092 . . . . 0.0 110.285 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' PRO . . . . . 0.495 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.1 Cg_endo -75.03 -38.05 1.74 Allowed 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.497 1.788 . . . . 0.0 110.978 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.551 HD22 ' CB ' ' A' ' 56' ' ' CYS . 2.2 tp -56.8 -58.96 5.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.435 1.085 . . . . 0.0 109.291 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 2.0 m -50.72 -51.58 48.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 110.397 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -53.18 -33.01 50.78 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.345 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -64.45 -60.22 3.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 108.29 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -50.73 -47.81 59.13 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 109.328 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.448 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.3 OUTLIER -56.81 -68.67 0.2 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.092 . . . . 0.0 110.3 179.974 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -39.95 -44.93 1.78 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 31' ' ' CYS . 70.7 m -64.46 -50.0 69.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 108.303 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 25' ' ' GLU . . . -45.01 -56.65 4.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 109.295 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -54.07 -60.27 3.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 110.288 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -56.3 -18.69 11.44 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.515 1.134 . . . . 0.0 110.001 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 27' ' ' CYS . 81.1 m -113.68 55.5 0.72 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 108.309 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -88.38 123.85 33.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 110.319 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 72.2 p 47.08 31.41 1.59 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 110.432 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . 0.437 ' O ' ' N ' ' A' ' 36' ' ' ASP . 0.2 OUTLIER -79.24 54.15 1.61 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.975 -179.986 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . 64.95 -78.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.326 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . 0.437 ' N ' ' O ' ' A' ' 34' ' ' SER . 2.7 m-20 -116.19 73.92 0.87 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.269 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 36' ' ' ASP . 5.8 mtpt -40.42 -56.24 2.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -41.54 -68.42 0.19 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 10.3 m -46.51 -49.59 18.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.431 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 7.2 t -50.5 -57.33 8.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 108.304 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 44' ' ' CYS . 67.6 mtp180 -58.91 -53.18 61.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.13 . . . . 0.0 110.276 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 5.0 mtm180 -44.98 -45.5 10.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -69.85 -32.24 70.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 41' ' ' ARG . 4.7 t -70.28 -23.86 62.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 108.326 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -62.81 -38.73 91.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . 0.441 ' HD3' ' CG ' ' A' ' 50' ' ' GLU . 12.5 mmtt -92.18 -7.67 47.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.421 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -68.69 -56.65 7.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 109.329 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.7 t70 -156.79 47.19 0.43 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.156 . . . . 0.0 109.296 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.8 m -146.5 28.71 1.06 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.093 . . . . 0.0 108.297 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.513 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.1 OUTLIER -78.2 -50.26 1.78 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 110.282 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.513 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -75.04 -40.95 0.73 Allowed 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.528 1.804 . . . . 0.0 111.025 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 81.2 mt-30 -57.25 -42.99 82.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 110.366 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . 0.497 ' HA ' HD13 ' A' ' 20' ' ' LEU . 38.8 t0 -64.33 -37.28 86.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.302 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 14.7 mtpt -61.75 -56.78 15.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.293 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.422 HG12 ' HA ' ' A' ' 16' ' ' PRO . 73.6 t -46.96 -31.59 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.449 1.093 . . . . 0.0 109.27 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' CYS . . . . . 0.551 ' CB ' HD22 ' A' ' 20' ' ' LEU . 47.9 t -73.16 -61.6 1.76 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.123 . . . . 0.0 108.324 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 37.3 t0 -42.4 -48.62 5.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.403 ' O ' ' N ' ' A' ' 62' ' ' LYS . . . -42.82 -50.5 5.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.45 ' HB2' ' CG ' ' A' ' 16' ' ' PRO . 20.1 t -54.64 -68.26 0.2 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 108.296 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 54.8 mtp180 -46.21 -29.87 1.76 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.266 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -78.39 -34.48 48.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 111.019 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 62' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 59' ' ' CYS . 0.0 OUTLIER -83.63 -55.63 4.17 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.129 . . . . 0.0 109.266 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 63' ' ' CYS . . . . . 0.408 ' N ' ' O ' ' A' ' 59' ' ' CYS . 1.5 t -41.77 -43.77 3.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 108.275 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 3.8 t-160 -52.37 -65.09 0.62 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 109.58 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.9 -54.44 46.14 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.488 1.118 . . . . 0.0 109.302 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -46.44 -33.29 3.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 109.29 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 67' ' ' CYS . . . . . 0.761 ' HB2' HG11 ' A' ' 7' ' ' VAL . 0.7 OUTLIER -75.07 -47.17 30.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 108.273 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 2.9 ttt-85 -48.43 -59.94 3.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 110.314 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -61.33 -41.41 96.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.253 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -65.55 -88.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.311 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 71' ' ' ASN . . . . . 0.425 ' N ' ' O ' ' A' ' 67' ' ' CYS . 1.2 m-80 -40.44 -67.71 0.22 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 109.3 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 72' ' ' CYS . . . . . 0.419 ' CB ' ' SG ' ' A' ' 76' ' ' CYS . 4.2 m -81.29 77.16 8.2 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.5 1.125 . . . . 0.0 108.288 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -87.31 -24.36 24.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -109.51 -44.58 3.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.007 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.0 mp0 -61.06 -18.43 57.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.287 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 76' ' ' CYS . . . . . 0.419 ' SG ' ' CB ' ' A' ' 72' ' ' CYS . 8.5 m -137.21 99.67 9.78 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 108.327 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.98 179.33 6.19 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.484 1.781 . . . . 0.0 110.979 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -90.42 52.86 2.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 109.319 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 11.7 t-160 -166.53 -63.16 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.567 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -76.37 129.91 37.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.328 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 2.7 p80 -134.05 32.59 3.46 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 109.611 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.438 ' CG ' ' O ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -155.25 48.54 0.54 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.351 179.956 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 5.5 p -109.25 136.33 48.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 110.008 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 21.8 m-20 -53.51 -45.73 69.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 1.145 . . . . 0.0 109.33 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -58.61 -20.62 49.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 110.351 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 48.4 t -88.45 -64.97 1.07 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 108.303 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 35.0 mtp85 -47.48 -25.99 1.25 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 0.0 110.348 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 88' ' ' ALA . . . . . 0.489 ' O ' ' CB ' ' A' ' 91' ' ' LYS . . . -78.91 -56.02 4.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 2.5 t -48.56 -60.43 2.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 108.279 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 32.8 mtp -47.59 -34.43 7.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 110.969 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . 0.489 ' CB ' ' O ' ' A' ' 88' ' ' ALA . 2.6 ttpp -44.3 -56.22 4.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 3.1 m -95.17 -57.96 2.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.37 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 4.3 m-80 -41.83 -59.21 1.76 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.345 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 88.0 m -95.2 72.19 3.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 108.336 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.437 1.085 . . . . 0.0 109.303 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 6.5 p . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 9.0 t70 46.52 70.45 0.39 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 109.28 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 22.5 m -54.98 -42.83 72.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 108.302 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.8 -61.33 2.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -62.6 -48.57 80.66 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.549 1.155 . . . . 0.0 111.02 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -51.82 -33.83 37.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.427 0.722 . . . . 0.0 110.299 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 0.405 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 98.4 m -90.57 67.58 6.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 0.0 108.285 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.452 ' O ' ' N ' ' A' ' 18' ' ' GLU . 1.6 m -97.83 -40.3 8.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 110.376 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.594 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -68.43 -45.74 36.96 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.416 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . 0.594 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.02 -11.79 21.44 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.495 1.787 . . . . 0.0 111.006 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' CYS . . . . . 0.478 ' HB3' HD23 ' A' ' 20' ' ' LEU . 8.0 m -124.29 19.91 8.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 108.328 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.515 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 2.2 tt0 -67.08 -51.0 38.68 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.494 1.121 . . . . 0.0 110.331 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' PRO . . . . . 0.515 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -75.02 -42.43 0.51 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.504 1.792 . . . . 0.0 110.975 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.668 HD13 ' HA ' ' A' ' 53' ' ' ASP . 1.9 tp -53.64 -58.45 7.14 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.277 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 17.1 m -51.0 -51.86 48.69 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 110.413 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.0 -27.63 8.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -69.71 -65.37 0.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 108.289 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 5.9 mtpt -51.16 -48.52 61.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 109.343 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.434 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.2 OUTLIER -50.99 -65.98 0.46 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.31 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 10.8 tttt -39.52 -44.81 1.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.15 . . . . 0.0 109.291 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 21.9 m -67.69 -50.24 58.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 108.338 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.434 ' N ' ' O ' ' A' ' 25' ' ' GLU . . . -47.09 -41.93 18.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.117 . . . . 0.0 109.284 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 24.5 mm-40 -63.37 -51.43 65.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 110.309 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.2 -30.36 70.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 110.012 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.433 ' O ' ' CG ' ' A' ' 37' ' ' LYS . 1.8 m -98.9 48.54 0.96 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.498 1.124 . . . . 0.0 108.28 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -42.62 -35.94 1.25 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . 0.416 ' OG1' ' N ' ' A' ' 34' ' ' SER . 19.7 p -144.42 -58.62 0.37 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.395 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . 0.416 ' N ' ' OG1' ' A' ' 33' ' ' THR . 5.0 t 50.86 -179.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.526 1.142 . . . . 0.0 109.976 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -82.62 -43.36 17.07 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -131.75 69.31 1.48 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 109.284 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . 0.433 ' CG ' ' O ' ' A' ' 31' ' ' CYS . 0.0 OUTLIER -44.14 -53.52 6.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.48 -69.88 0.12 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 0.0 109.286 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 33.0 m -47.18 -47.14 24.08 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 110.423 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -52.27 -63.47 1.13 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.12 . . . . 0.0 108.32 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 28.0 mtp180 -44.34 -41.72 6.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.268 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.72 -55.71 13.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.296 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . 0.415 ' O ' ' N ' ' A' ' 46' ' ' LYS . 2.9 m-80 -47.35 -42.28 21.17 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.449 1.093 . . . . 0.0 109.333 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' CYS . . . . . 0.468 ' HA ' ' CB ' ' A' ' 47' ' ' ALA . 49.3 t -47.5 -35.05 8.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 108.29 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -56.12 -41.92 76.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.282 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . 0.415 ' N ' ' O ' ' A' ' 43' ' ' ASN . 5.4 mmtt -88.22 -25.45 22.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 109.284 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.468 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -47.02 -61.3 1.94 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 109.294 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 9.2 m-20 -168.87 46.22 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 109.252 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 44' ' ' CYS . 1.7 m -141.52 39.47 1.71 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 108.323 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.552 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.5 OUTLIER -78.81 -48.34 1.69 Allowed Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.329 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.552 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.6 Cg_endo -74.93 -52.01 0.11 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.505 1.792 . . . . 0.0 111.032 179.934 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 78.0 mt-30 -47.02 -43.05 19.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 110.322 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . 0.668 ' HA ' HD13 ' A' ' 20' ' ' LEU . 9.6 t70 -64.47 -39.87 94.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . 0.403 ' C ' ' N ' ' A' ' 56' ' ' CYS . 18.9 mttt -61.71 -58.66 7.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.264 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 69.2 t -44.9 -28.1 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' CYS . . . . . 0.518 ' HB3' HD22 ' A' ' 20' ' ' LEU . 4.5 t -83.36 -59.6 2.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 108.276 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -40.49 -29.83 0.1 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.317 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.442 ' N ' ' C ' ' A' ' 56' ' ' CYS . . . -59.26 -55.61 32.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.444 ' HB2' ' CG ' ' A' ' 16' ' ' PRO . 14.7 t -52.67 -61.84 2.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 108.28 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 17.4 mtp180 -47.6 -48.57 28.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.107 . . . . 0.0 110.315 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -51.64 -36.65 46.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 111.006 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.48 -53.95 4.87 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.099 . . . . 0.0 109.321 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 46.8 t -44.13 -51.32 8.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 108.292 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 2.3 t-80 -45.09 -68.53 0.19 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.099 . . . . 0.0 109.571 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 9.4 mtpt -54.24 -47.82 71.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -44.4 -59.02 2.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.12 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 67' ' ' CYS . . . . . 0.783 ' HA ' ' HB3' ' A' ' 70' ' ' ALA . 29.5 t -55.55 -44.73 77.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.1 . . . . 0.0 108.323 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 8.4 ttm180 -44.87 -32.73 1.69 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.49 1.119 . . . . 0.0 110.347 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -101.22 -31.99 10.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.783 ' HB3' ' HA ' ' A' ' 67' ' ' CYS . . . -61.71 -74.42 0.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.288 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 3.9 m-80 -75.07 -64.81 0.97 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 109.332 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 64.1 m -76.78 164.74 25.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 108.29 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -167.8 -63.95 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.68 -38.64 77.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.125 . . . . 0.0 110.004 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -60.63 -25.06 66.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 110.234 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -137.26 82.33 29.5 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.136 . . . . 0.0 108.302 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -167.05 0.38 Allowed 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.519 1.799 . . . . 0.0 110.987 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . 0.485 ' O ' ' CB ' ' A' ' 79' ' ' HIS . 0.0 OUTLIER -50.94 116.03 1.79 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . 0.485 ' CB ' ' O ' ' A' ' 78' ' ' LYS . 1.3 t-160 85.79 179.33 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.524 1.14 . . . . 0.0 109.604 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 3.6 mp0 65.63 131.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.319 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 5.2 p80 -128.46 -51.11 1.28 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.409 1.068 . . . . 0.0 109.615 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -95.16 64.52 2.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.292 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.2 t -94.98 143.28 26.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.958 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -45.41 -63.71 0.89 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.456 1.098 . . . . 0.0 109.262 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 85' ' ' THR . . . . . 0.466 ' CG2' ' N ' ' A' ' 86' ' ' CYS . 14.1 t -59.17 -52.06 67.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 110.415 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.466 ' N ' ' CG2' ' A' ' 85' ' ' THR . 30.4 t -46.66 -64.26 0.81 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 108.297 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 36.8 mtp180 -38.63 -44.88 1.02 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 110.257 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -65.88 -56.74 10.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 39.1 t -46.07 -41.76 12.62 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 108.329 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 34.7 mtp -66.94 -61.93 1.69 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 110.966 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 40.0 tttt -47.66 -29.47 3.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.35 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 32.3 m -66.43 -55.48 15.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.15 . . . . 0.0 110.353 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 5.4 m-80 -116.83 -65.8 1.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.151 . . . . 0.0 109.327 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 3.9 m -70.58 69.28 0.41 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.512 1.132 . . . . 0.0 108.303 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 3.3 mttp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 179.989 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.512 HG23 ' ND2' ' A' ' 71' ' ' ASN . 74.3 t . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 9.7 t0 -141.73 121.53 13.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.407 ' O ' ' C ' ' A' ' 10' ' ' LYS . 7.9 m -47.04 -73.71 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.09 . . . . 0.0 108.3 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 0.416 ' HG3' ' N ' ' A' ' 11' ' ' GLY . 0.8 OUTLIER 38.36 -106.45 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.283 -179.946 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . 0.416 ' N ' ' HG3' ' A' ' 10' ' ' LYS . . . -45.68 -54.82 7.5 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.531 1.144 . . . . 0.0 110.973 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.3 mt-30 -43.13 -26.81 0.18 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 0.76 . . . . 0.0 110.327 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 0.412 ' N ' ' C ' ' A' ' 11' ' ' GLY . 47.3 m -104.55 52.35 0.75 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 0.0 108.31 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.429 ' O ' ' N ' ' A' ' 18' ' ' GLU . 1.6 m -110.38 -36.91 5.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 110.425 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.563 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -72.54 -47.54 9.62 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.154 . . . . 0.0 110.412 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . 0.563 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.03 -15.62 20.57 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.522 1.801 . . . . 0.0 111.005 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 12.5 m -116.85 11.95 14.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 108.322 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.491 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.2 OUTLIER -64.88 -51.95 53.39 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.279 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' PRO . . . . . 0.491 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -74.93 -40.95 0.76 Allowed 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.496 1.787 . . . . 0.0 111.022 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.443 HD22 ' CB ' ' A' ' 56' ' ' CYS . 2.9 tp -53.01 -54.97 27.29 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.351 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.7 m -53.7 -60.99 2.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.425 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.93 -29.79 9.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.9 t -65.33 -62.21 1.67 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 108.312 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.94 -47.22 74.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.409 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -53.24 -65.77 0.5 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 110.271 -179.966 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.409 ' C ' ' O ' ' A' ' 25' ' ' GLU . 3.9 tttt -39.35 -43.65 1.21 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.1 . . . . 0.0 109.314 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 2.3 m -69.44 -54.23 15.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 108.287 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -43.55 -42.99 5.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 109.322 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 38.2 mm-40 -62.61 -50.9 69.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 110.307 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.89 -22.73 65.81 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.019 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.8 m -123.07 67.59 0.98 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.572 1.17 . . . . 0.0 108.314 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.2 pt-20 -93.95 -25.82 17.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.578 1.174 . . . . 0.0 110.299 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 7.1 p -139.49 36.74 2.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.429 1.08 . . . . 0.0 110.394 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -85.72 153.01 22.62 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.553 1.158 . . . . 0.0 109.995 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -55.18 -67.89 0.24 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.095 . . . . 0.0 109.302 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -94.64 79.91 3.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.135 . . . . 0.0 109.333 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 15.7 ttmt -65.64 -58.59 5.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.346 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.2 tttt -46.09 -55.34 7.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 34.9 m -58.01 -56.48 21.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 110.388 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 29.4 t -43.16 -55.75 3.77 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.522 1.139 . . . . 0.0 108.261 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 74.8 mtm180 -59.8 -54.61 44.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 110.298 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.9 -40.78 22.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.305 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -66.07 -36.05 82.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.098 . . . . 0.0 109.328 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' CYS . . . . . 0.454 ' HA ' ' CB ' ' A' ' 47' ' ' ALA . 20.9 t -52.46 -29.77 26.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 108.34 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -60.48 -35.66 76.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.286 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -95.3 -18.21 21.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.12 . . . . 0.0 109.335 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.454 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -52.46 -61.1 2.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.284 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 -171.72 34.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.308 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 3.7 m -121.89 7.42 9.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 108.324 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.529 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.4 OUTLIER -55.66 -50.11 88.88 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.27 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.529 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.98 -40.3 0.95 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.516 1.798 . . . . 0.0 111.038 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 74.9 mt-30 -58.71 -44.12 90.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 110.281 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 37.6 t0 -63.97 -36.1 82.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.342 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 10.0 mttt -62.94 -56.58 15.89 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.141 . . . . 0.0 109.286 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 74.5 t -46.46 -29.97 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 109.287 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' CYS . . . . . 0.443 ' CB ' HD22 ' A' ' 20' ' ' LEU . 36.9 t -73.61 -61.0 1.99 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 108.264 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -41.18 -50.69 3.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 -179.93 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -41.84 -48.64 4.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.461 ' HB2' ' CG ' ' A' ' 16' ' ' PRO . 41.7 t -57.22 -65.03 0.69 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 108.246 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 7.8 mtt180 -49.83 -27.44 5.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 110.263 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.4 ttp -78.65 -34.65 46.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 111.041 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 2.2 mmtt -82.9 -60.37 2.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 6.3 t -42.95 -34.2 0.93 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 108.295 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 8.4 t-80 -62.01 -65.88 0.62 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.481 1.113 . . . . 0.0 109.604 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.412 ' HG2' ' N ' ' A' ' 66' ' ' ALA . 0.0 OUTLIER -58.21 -34.05 69.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 66' ' ' ALA . . . . . 0.412 ' N ' ' HG2' ' A' ' 65' ' ' LYS . . . -65.61 -54.03 33.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 109.332 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 67' ' ' CYS . . . . . 0.679 ' HA ' ' HB3' ' A' ' 70' ' ' ALA . 8.6 t -61.31 -40.0 92.54 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.536 1.147 . . . . 0.0 108.28 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . 0.4 ' NE ' ' HB2' ' A' ' 76' ' ' CYS . 0.1 OUTLIER -54.4 -30.62 52.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 110.291 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -100.68 -17.41 17.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.679 ' HB3' ' HA ' ' A' ' 67' ' ' CYS . . . -79.04 -70.06 0.53 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.431 1.082 . . . . 0.0 109.327 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 71' ' ' ASN . . . . . 0.512 ' ND2' HG23 ' A' ' 7' ' ' VAL . 0.5 OUTLIER -78.2 -70.96 0.45 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.289 179.99 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 74.4 m -65.31 164.4 13.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 108.307 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -174.58 -41.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 109.366 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 5.0 t -89.19 -31.27 18.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.964 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 75' ' ' GLU . . . . . 0.427 ' CG ' ' HB2' ' A' ' 89' ' ' CYS . 3.4 mm-40 -78.54 -0.57 30.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 110.32 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 76' ' ' CYS . . . . . 0.4 ' HB2' ' NE ' ' A' ' 68' ' ' ARG . 1.7 m -146.61 108.83 4.12 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 108.259 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -164.61 0.24 Allowed 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.427 1.751 . . . . 0.0 111.008 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.57 135.8 33.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 4.2 m80 65.62 83.03 0.17 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.584 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . 0.494 ' C ' ' CD2' ' A' ' 81' ' ' HIS . 4.0 mm-40 -156.88 -179.5 8.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.44 1.088 . . . . 0.0 110.299 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . 0.494 ' CD2' ' C ' ' A' ' 80' ' ' GLU . 12.6 m-70 -144.3 95.8 2.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 109.601 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 40.81 78.01 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -69.44 159.75 32.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.435 1.084 . . . . 0.0 109.958 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 65.7 t0 -52.86 -60.1 3.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.299 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -65.28 -18.91 65.69 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.511 1.132 . . . . 0.0 110.358 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.436 ' O ' ' N ' ' A' ' 89' ' ' CYS . 49.8 t -75.35 -61.79 1.78 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.123 . . . . 0.0 108.309 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . 0.473 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 16.1 mtp-105 -46.82 -39.15 11.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 110.341 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -66.65 -35.69 80.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 109.259 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . 0.436 ' N ' ' O ' ' A' ' 86' ' ' CYS . 14.6 t -71.96 -57.65 4.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.138 . . . . 0.0 108.305 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 30.3 mmm -57.72 -24.69 58.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 111.025 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 59.5 tttt -59.75 -43.45 94.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.291 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.9 m -96.0 -51.44 4.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 110.428 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 2.7 m-80 -49.32 -54.98 14.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -113.98 87.33 2.6 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.547 1.154 . . . . 0.0 108.297 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 6.7 mttp . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.324 179.964 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.422 HG12 ' N ' ' A' ' 8' ' ' ASP . 79.6 t . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' ASP . . . . . 0.445 ' O ' ' N ' ' A' ' 10' ' ' LYS . 1.8 p-10 -126.21 -45.68 1.68 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 59.0 m 70.46 -65.15 0.34 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 108.295 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 8' ' ' ASP . 2.5 tmtt? -41.07 -59.13 1.56 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.558 1.161 . . . . 0.0 109.281 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -67.67 -57.8 8.51 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.523 1.139 . . . . 0.0 110.965 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.7 mm-40 -43.34 -35.4 1.51 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 0.767 . . . . 0.0 110.314 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 0.4 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 87.1 m -79.84 63.61 4.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 108.26 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.439 ' O ' ' N ' ' A' ' 18' ' ' GLU . 4.1 m -97.05 -39.24 9.43 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.578 1.174 . . . . 0.0 110.398 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.586 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -68.07 -46.2 41.19 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 110.377 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . 0.586 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -74.99 -15.89 20.53 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.485 1.782 . . . . 0.0 110.999 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' CYS . . . . . 0.4 ' SG ' ' O ' ' A' ' 13' ' ' CYS . 14.1 m -118.89 19.4 13.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 108.29 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.483 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.6 OUTLIER -72.01 -56.54 4.46 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.298 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' PRO . . . . . 0.483 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -75.0 -25.66 11.66 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.512 1.796 . . . . 0.0 111.018 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.708 HD13 ' N ' ' A' ' 21' ' ' THR . 0.1 OUTLIER -71.17 -58.26 3.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.103 . . . . 0.0 109.317 179.968 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.708 ' N ' HD13 ' A' ' 20' ' ' LEU . 18.6 m -53.1 -50.3 64.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 110.433 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.01 -44.72 51.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -56.2 -58.07 9.54 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.506 1.129 . . . . 0.0 108.27 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.42 -49.31 64.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -52.74 -67.84 0.22 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 110.318 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.41 ' C ' ' O ' ' A' ' 25' ' ' GLU . 4.6 tmtt? -39.56 -39.83 0.78 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 0.0 109.277 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 60.1 m -67.67 -65.84 0.64 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 108.278 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.448 ' HB2' ' HD3' ' A' ' 41' ' ' ARG . . . -40.82 -50.25 3.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.327 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 44.5 mm-40 -51.77 -55.99 16.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.562 1.164 . . . . 0.0 110.278 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.45 -27.9 69.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 110.018 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 70.8 m -106.64 53.79 0.69 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 108.307 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -80.27 -52.54 7.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 110.278 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 23.1 p -120.83 58.32 0.95 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.14 . . . . 0.0 110.377 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -102.14 151.72 21.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 109.984 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -44.57 -66.94 0.33 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 109.279 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 80.1 m-20 -111.13 95.31 5.46 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.434 1.084 . . . . 0.0 109.335 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.13 -52.19 66.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.422 1.076 . . . . 0.0 109.341 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.45 -58.18 4.48 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 76.2 m -58.34 -53.84 53.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.118 . . . . 0.0 110.372 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 6.4 t -43.65 -62.75 1.0 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.145 . . . . 0.0 108.323 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' ARG . . . . . 0.448 ' HD3' ' HB2' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -55.05 -48.46 73.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 110.306 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -49.4 -52.5 28.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 110.325 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 2.2 m-20 -59.21 -46.25 88.95 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.426 1.079 . . . . 0.0 109.278 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 7.7 t -62.61 -26.56 68.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 108.288 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . 0.428 ' N ' ' O ' ' A' ' 41' ' ' ARG . 0.0 OUTLIER -68.08 -35.5 78.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 109.298 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 6.5 mmtm -92.22 -7.46 48.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -65.17 -59.78 3.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.557 1.161 . . . . 0.0 109.282 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 17.9 t0 -160.87 51.3 0.27 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.7 m -150.82 27.35 0.72 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 108.313 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.532 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.4 OUTLIER -78.02 -49.78 1.92 Allowed Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 110.345 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.75 ' O ' HG23 ' A' ' 55' ' ' VAL . 18.2 Cg_endo -74.99 -27.43 10.04 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.501 1.79 . . . . 0.0 110.972 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 45.3 mt-30 -72.43 -53.25 12.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 110.317 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 10.1 t70 -54.7 -31.51 58.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . 0.401 ' O ' ' C ' ' A' ' 55' ' ' VAL . 12.7 mtpt -68.7 -58.7 3.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.75 HG23 ' O ' ' A' ' 51' ' ' PRO . 91.6 t -40.56 -61.93 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' CYS . . . . . 0.4 ' C ' ' O ' ' A' ' 55' ' ' VAL . 9.2 t -41.52 -51.75 3.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 108.266 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.419 ' O ' ' N ' ' A' ' 61' ' ' MET . 1.4 t70 -49.77 -54.74 17.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.555 1.159 . . . . 0.0 109.291 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.424 ' O ' ' N ' ' A' ' 62' ' ' LYS . . . -45.41 -52.67 9.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 13.3 t -53.17 -61.41 2.32 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.574 1.171 . . . . 0.0 108.329 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 14.4 mtt85 -52.66 -28.51 21.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 110.274 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.419 ' N ' ' O ' ' A' ' 57' ' ' ASP . 1.1 ttp -80.04 -34.62 38.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.145 . . . . 0.0 110.993 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 62' ' ' LYS . . . . . 0.424 ' N ' ' O ' ' A' ' 58' ' ' ALA . 0.8 OUTLIER -74.42 -62.85 1.38 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 63' ' ' CYS . . . . . 0.407 ' HA ' ' HB3' ' A' ' 66' ' ' ALA . 38.1 t -44.39 -39.32 4.58 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.5 1.125 . . . . 0.0 108.278 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . 0.483 ' CD2' ' C ' ' A' ' 64' ' ' HIS . 0.2 OUTLIER -53.76 -54.42 38.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.607 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -72.07 -47.15 53.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 66' ' ' ALA . . . . . 0.407 ' HB3' ' HA ' ' A' ' 63' ' ' CYS . . . -50.94 -59.85 3.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.94 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 67' ' ' CYS . . . . . 0.556 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 10.8 t -46.84 -48.39 20.95 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 108.259 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . 0.459 ' HD2' ' CB ' ' A' ' 76' ' ' CYS . 26.0 ttp180 -56.61 -47.7 79.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.547 1.154 . . . . 0.0 110.274 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -79.4 4.41 15.48 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.517 1.136 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.556 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -95.66 -46.86 6.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.145 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 71' ' ' ASN . . . . . 0.477 ' O ' ' N ' ' A' ' 73' ' ' ALA . 6.5 m-80 -122.91 -68.41 0.89 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 72' ' ' CYS . . . . . 0.449 ' C ' ' O ' ' A' ' 68' ' ' ARG . 20.7 m -68.2 68.15 0.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.108 . . . . 0.0 108.293 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . 0.477 ' N ' ' O ' ' A' ' 71' ' ' ASN . . . -97.49 -14.58 21.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 109.313 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 22.8 t -107.91 -47.68 3.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 0.0 110.02 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 39.6 mm-40 -52.39 -27.97 17.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.125 . . . . 0.0 110.316 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 76' ' ' CYS . . . . . 0.459 ' CB ' ' HD2' ' A' ' 68' ' ' ARG . 5.8 m -113.01 99.34 48.39 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.148 . . . . 0.0 108.27 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -173.79 1.69 Allowed 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.494 1.786 . . . . 0.0 111.058 179.93 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.81 131.7 37.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 1.1 t60 77.3 60.28 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 0.0 109.623 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 2.3 mp0 -149.84 110.25 4.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 110.283 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . 0.453 ' O ' ' CB ' ' A' ' 82' ' ' LYS . 4.6 p80 -46.88 -40.03 13.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 109.624 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.453 ' CB ' ' O ' ' A' ' 81' ' ' HIS . 7.7 mttt 166.18 101.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.332 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -77.39 141.43 39.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 110.004 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -44.54 -54.97 5.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -54.17 -42.99 70.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.145 . . . . 0.0 110.385 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 18.9 t -59.86 -68.58 0.27 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 108.334 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 61.8 mtp180 -39.11 -39.02 0.53 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 0.0 110.276 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 88' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 92' ' ' THR . . . -67.47 -54.92 16.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.269 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 48.9 t -47.32 -39.08 14.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 108.325 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 28.3 mtp -69.4 -62.9 1.19 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 111.039 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 35.5 tttt -55.56 -20.12 12.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 0.0 109.253 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 92' ' ' THR . . . . . 0.448 ' N ' ' O ' ' A' ' 88' ' ' ALA . 22.2 m -71.46 -56.85 5.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 110.43 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 1.2 p30 -131.17 -56.13 1.03 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.321 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -70.64 70.16 0.45 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 108.329 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 30.8 tttt . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.439 1.087 . . . . 0.0 109.321 -179.999 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 9.2 t . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 10' ' ' LYS . 0.7 OUTLIER -105.25 -37.19 6.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.278 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.451 ' O ' ' N ' ' A' ' 13' ' ' CYS . 66.7 m 70.6 -61.75 0.46 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.562 1.164 . . . . 0.0 108.265 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 8' ' ' ASP . 0.1 OUTLIER -39.02 -77.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.562 1.163 . . . . 0.0 109.297 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -46.54 -53.98 9.3 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.516 1.135 . . . . 0.0 111.02 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 6.3 mm-40 -53.02 -21.69 4.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 0.75 . . . . 0.0 110.35 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 0.451 ' N ' ' O ' ' A' ' 9' ' ' CYS . 89.4 m -97.96 60.53 1.48 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 108.306 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.429 ' O ' ' N ' ' A' ' 18' ' ' GLU . 3.1 m -108.46 -43.16 4.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.455 1.097 . . . . 0.0 110.372 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.578 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -68.04 -47.14 41.54 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 110.387 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . 0.578 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.4 Cg_endo -75.02 -10.05 21.01 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.455 1.766 . . . . 0.0 110.997 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' CYS . . . . . 0.489 ' HB3' HD12 ' A' ' 20' ' ' LEU . 38.8 m -124.68 20.02 8.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 108.312 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.487 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 1.0 OUTLIER -69.7 -56.61 7.61 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.488 1.117 . . . . 0.0 110.289 -179.971 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' PRO . . . . . 0.487 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.96 -30.83 6.81 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.499 1.789 . . . . 0.0 111.008 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.906 HD13 ' N ' ' A' ' 21' ' ' THR . 0.1 OUTLIER -66.67 -55.95 12.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.329 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.906 ' N ' HD13 ' A' ' 20' ' ' LEU . 54.7 m -53.39 -52.46 59.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.144 . . . . 0.0 110.366 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.61 -47.34 49.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.128 . . . . 0.0 109.353 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.9 t -52.59 -55.19 24.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 108.348 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 10.4 mtpt -59.94 -53.2 60.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.438 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -51.54 -65.53 0.54 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 110.308 179.995 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.416 ' C ' ' O ' ' A' ' 25' ' ' GLU . 4.2 tmtt? -39.49 -45.46 1.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.27 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 54.7 m -67.65 -49.2 64.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 108.299 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.438 ' N ' ' O ' ' A' ' 25' ' ' GLU . . . -52.11 -39.95 60.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.313 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 29.6 mm-40 -67.8 -56.42 9.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 110.292 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -55.94 -23.13 30.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.966 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.8 m -122.05 66.15 0.92 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 108.289 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -87.76 -49.52 7.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 110.263 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . 0.492 HG23 ' O ' ' A' ' 33' ' ' THR . 11.2 t -121.13 47.39 1.84 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 110.398 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -92.52 149.14 21.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.017 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -47.19 -65.73 0.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.532 1.145 . . . . 0.0 109.304 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -100.09 77.57 2.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 109.315 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.2 tttm -64.26 -64.36 0.9 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 14.4 tptt -41.52 -57.32 2.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.092 . . . . 0.0 109.298 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 47.2 m -53.36 -56.74 14.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 0.0 110.434 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 29.8 t -49.73 -65.11 0.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 108.28 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 41.9 mtp180 -46.35 -35.77 5.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 110.268 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.84 -49.13 41.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 110.294 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . 0.415 ' O ' ' N ' ' A' ' 47' ' ' ALA . 1.2 t-20 -53.6 -32.56 51.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 109.293 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' CYS . . . . . 0.625 ' O ' ' HB3' ' A' ' 47' ' ' ALA . 45.2 t -42.41 -42.19 3.14 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.514 1.134 . . . . 0.0 108.248 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.76 -52.63 64.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.545 1.153 . . . . 0.0 109.335 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 29.5 mmtm -72.41 -8.54 55.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.322 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.625 ' HB3' ' O ' ' A' ' 44' ' ' CYS . . . -77.64 -61.01 2.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.13 . . . . 0.0 109.316 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 5.4 t70 -175.53 49.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.09 . . . . 0.0 109.304 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.537 ' SG ' ' SG ' ' A' ' 44' ' ' CYS . 1.7 m -148.01 28.19 0.93 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 108.308 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.54 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 2.3 mm-40 -76.85 -48.84 2.68 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 110.291 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.54 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -75.03 -29.22 8.41 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.455 1.766 . . . . 0.0 111.018 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 62.2 mt-30 -70.5 -52.04 24.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 110.283 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . 0.445 ' HA ' ' CD2' ' A' ' 20' ' ' LEU . 8.3 t70 -56.51 -36.39 69.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 1.3 mttm -62.28 -57.43 11.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.313 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.523 ' O ' ' HB3' ' A' ' 58' ' ' ALA . 10.5 t -47.1 -45.61 8.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.141 . . . . 0.0 109.269 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' CYS . . . . . . . . . . . . . 45.9 t -60.09 -53.96 51.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.561 1.163 . . . . 0.0 108.33 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -48.36 -41.02 27.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.946 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.523 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -54.41 -46.82 73.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 38.0 t -56.05 -55.2 35.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 108.332 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 60' ' ' ARG . . . . . 0.422 ' NH2' ' HE2' ' A' ' 10' ' ' LYS . 13.8 mtt180 -60.13 -21.01 61.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.293 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.5 ttp -87.05 -35.86 18.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 111.032 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.26 -54.23 8.13 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 5.9 t -43.83 -57.45 3.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.098 . . . . 0.0 108.302 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.1 t-80 -39.62 -59.8 1.07 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.597 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.435 ' O ' ' N ' ' A' ' 68' ' ' ARG . 0.1 OUTLIER -61.89 -49.09 77.61 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -47.98 -42.88 28.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 109.277 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 19.7 t -69.47 -32.96 72.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 108.263 -179.952 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . 0.435 ' N ' ' O ' ' A' ' 65' ' ' LYS . 0.9 OUTLIER -65.15 -29.94 70.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.289 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -95.22 -37.7 10.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.314 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -68.27 -89.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.133 . . . . 0.0 109.339 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 10.4 m-80 -54.36 -67.23 0.28 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.295 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 55.8 m -76.03 161.53 28.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 0.0 108.314 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -177.6 -39.95 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.482 1.114 . . . . 0.0 109.308 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -106.11 -13.19 15.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 110.062 179.933 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -84.32 -21.15 31.09 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.5 1.125 . . . . 0.0 110.313 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 4.8 m -122.01 96.69 46.53 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 108.31 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -173.39 1.55 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.478 1.778 . . . . 0.0 110.984 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 9.6 tptt -85.78 135.15 33.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.298 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . 0.4 ' O ' ' CB ' ' A' ' 80' ' ' GLU . 0.5 OUTLIER 58.12 103.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 0.0 109.581 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . 0.4 ' CB ' ' O ' ' A' ' 79' ' ' HIS . 0.0 OUTLIER 167.1 -30.75 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.296 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 23.2 m-70 77.93 -146.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.553 1.158 . . . . 0.0 109.636 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.12 84.95 0.35 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.343 179.929 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.411 ' N ' ' HB3' ' A' ' 86' ' ' CYS . 0.1 OUTLIER -68.0 160.58 28.43 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.124 . . . . 0.0 110.01 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -53.31 -63.01 1.29 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 109.28 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 1.3 t -62.84 -19.97 64.61 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.488 1.118 . . . . 0.0 110.398 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.411 ' HB3' ' N ' ' A' ' 83' ' ' SER . 53.5 t -74.9 -62.75 1.44 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 108.279 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . 0.431 ' O ' ' CB ' ' A' ' 91' ' ' LYS . 70.7 mtp180 -47.46 -37.31 11.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.259 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -67.41 -43.07 82.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 17.1 t -64.62 -54.24 34.97 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 108.307 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 84.3 mtp -64.43 -27.89 69.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 110.97 -179.954 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . 0.431 ' CB ' ' O ' ' A' ' 87' ' ' ARG . 5.7 tttt -57.27 -55.21 37.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.282 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 16.2 m -78.22 -58.67 3.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.386 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 41.8 m-80 -56.57 -69.5 0.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 109.308 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 4.4 m -76.54 70.03 3.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 108.325 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.322 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.534 HG11 ' SG ' ' A' ' 67' ' ' CYS . 73.9 t . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' ASP . . . . . 0.459 ' O ' ' N ' ' A' ' 10' ' ' LYS . 23.9 t0 -115.18 -40.51 3.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.302 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.401 ' O ' ' C ' ' A' ' 10' ' ' LYS . 1.6 m 66.99 -73.49 0.08 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 108.283 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 8' ' ' ASP . 0.4 OUTLIER -39.86 -49.34 2.39 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.29 -179.971 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -69.68 -54.18 13.4 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.504 1.128 . . . . 0.0 111.016 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -49.42 -25.85 2.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 0.748 . . . . 0.0 110.26 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 0.401 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 91.9 m -90.68 59.15 4.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 108.3 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.4 m -94.54 -34.76 12.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.161 . . . . 0.0 110.38 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.577 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -70.02 -46.68 22.69 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 110.374 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . 0.577 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.02 -22.83 14.37 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.476 1.777 . . . . 0.0 110.984 -179.938 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 13' ' ' CYS . 6.9 m -112.92 24.99 11.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.442 1.089 . . . . 0.0 108.281 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.512 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.1 OUTLIER -77.55 -51.01 1.95 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 110.317 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' PRO . . . . . 0.512 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -75.02 -35.46 3.11 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.456 1.766 . . . . 0.0 110.974 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.499 HD22 ' HB3' ' A' ' 56' ' ' CYS . 2.0 tp -60.54 -63.2 1.38 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.446 1.091 . . . . 0.0 109.299 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 5.3 m -43.33 -55.06 4.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 110.397 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.04 -35.04 32.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.443 ' N ' ' O ' ' A' ' 20' ' ' LEU . 1.8 t -67.65 -56.26 10.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 1.124 . . . . 0.0 108.297 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -52.8 -47.65 67.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.287 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.406 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.4 OUTLIER -55.81 -68.78 0.17 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 110.321 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.3 OUTLIER -39.94 -40.33 1.0 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 0.0 109.333 179.957 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . 0.405 ' O ' ' C ' ' A' ' 28' ' ' ALA . 86.3 m -67.07 -60.41 2.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 108.342 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.405 ' C ' ' O ' ' A' ' 27' ' ' CYS . . . -40.21 -55.6 2.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 109.286 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 12.6 mm-40 -50.49 -52.77 35.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.322 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.38 -30.44 71.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.03 179.943 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 70.1 m -96.87 47.0 1.04 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 108.352 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -74.89 -46.83 33.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.143 . . . . 0.0 110.324 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 11.1 p -109.47 38.55 2.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.13 . . . . 0.0 110.389 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 93.4 p -78.16 143.79 36.93 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.505 1.128 . . . . 0.0 110.011 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -64.8 -39.23 93.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -135.87 84.31 2.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.307 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 21.7 mtpt -40.77 -54.04 2.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.279 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -45.03 -61.17 1.73 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 109.266 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . 0.596 HG22 HD21 ' A' ' 43' ' ' ASN . 19.5 m -53.81 -60.54 3.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 110.377 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 12.9 t -44.96 -66.71 0.36 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 108.289 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -42.43 -57.27 2.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 110.307 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.66 -53.97 33.03 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.481 1.113 . . . . 0.0 110.25 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . 0.596 HD21 HG22 ' A' ' 39' ' ' THR . 20.6 m-20 -54.23 -45.95 72.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.304 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 10.9 t -63.59 -32.12 73.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 108.291 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -62.9 -21.51 66.07 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 11.0 tppt? -91.0 -24.32 20.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -49.28 -60.94 2.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.273 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 19.7 t0 -162.9 49.71 0.16 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.542 1.151 . . . . 0.0 109.286 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.7 m -137.9 20.68 2.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 108.327 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.527 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.7 OUTLIER -78.11 -50.28 1.81 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.12 . . . . 0.0 110.314 180.0 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.605 ' O ' HG23 ' A' ' 55' ' ' VAL . 18.2 Cg_endo -75.02 -23.39 13.8 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.48 1.779 . . . . 0.0 110.975 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 57.4 mt-30 -76.77 -50.25 13.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 110.286 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 31.2 t0 -59.72 -35.49 74.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.46 1.1 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 19.8 mttt -62.7 -58.08 8.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.569 1.168 . . . . 0.0 109.307 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.605 HG23 ' O ' ' A' ' 51' ' ' PRO . 79.8 t -48.54 -38.79 9.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.252 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' CYS . . . . . 0.499 ' HB3' HD22 ' A' ' 20' ' ' LEU . 26.8 t -71.49 -57.99 3.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 108.323 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -40.65 -44.49 2.15 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.145 . . . . 0.0 109.281 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -55.7 -61.44 2.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.4 ' SG ' ' CG ' ' A' ' 16' ' ' PRO . 48.6 t -46.16 -57.85 4.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 108.292 179.944 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 60' ' ' ARG . . . . . 0.449 ' CZ ' ' SG ' ' A' ' 56' ' ' CYS . 15.9 mtt85 -55.02 -38.92 68.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.436 1.085 . . . . 0.0 110.327 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.1 ttp -67.18 -53.77 27.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 110.97 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 1.6 mptt -61.65 -50.78 71.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 1.15 . . . . 0.0 109.282 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 63' ' ' CYS . . . . . 0.468 ' HA ' ' HB3' ' A' ' 66' ' ' ALA . 5.2 t -50.6 -43.69 56.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 108.304 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -47.04 -50.05 20.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 0.0 109.616 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.454 ' O ' ' N ' ' A' ' 68' ' ' ARG . 1.4 ttpp -77.98 -50.74 11.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 66' ' ' ALA . . . . . 0.468 ' HB3' ' HA ' ' A' ' 63' ' ' CYS . . . -47.35 -33.96 6.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 67' ' ' CYS . . . . . 0.656 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 1.8 t -78.69 -37.16 42.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.114 . . . . 0.0 108.306 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . 0.454 ' N ' ' O ' ' A' ' 65' ' ' LYS . 0.0 OUTLIER -59.8 -46.5 89.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.107 . . . . 0.0 110.29 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.416 ' HB2' HH12 ' A' ' 68' ' ' ARG . . . -74.29 -10.14 59.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 109.252 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.656 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -71.26 -67.18 0.53 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 0.0 109.286 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 71' ' ' ASN . . . . . 0.406 ' ND2' ' HB2' ' A' ' 93' ' ' ASN . 40.7 m-80 -100.42 -63.86 1.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 72' ' ' CYS . . . . . 0.507 ' O ' ' HB2' ' A' ' 73' ' ' ALA . 71.1 m -55.62 173.73 0.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 108.315 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . 0.507 ' HB2' ' O ' ' A' ' 72' ' ' CYS . . . 175.19 -50.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 109.284 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -96.32 -40.57 9.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 109.99 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 18.6 mp0 -51.26 -21.47 2.13 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 110.286 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 2.5 m -126.35 102.35 26.89 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 108.307 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -171.37 0.96 Allowed 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.46 1.768 . . . . 0.0 111.009 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.33 -44.65 68.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.35 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -92.24 -176.75 4.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 109.608 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER 63.71 126.69 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 110.265 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . 0.427 ' H ' ' CD2' ' A' ' 81' ' ' HIS . 3.1 p80 -105.6 -37.44 6.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.532 1.145 . . . . 0.0 109.648 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.76 60.9 1.69 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.333 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 7.6 t -66.21 150.6 48.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.978 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -47.6 -47.08 28.92 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.545 1.153 . . . . 0.0 109.31 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 85' ' ' THR . . . . . 0.411 ' O ' ' HB3' ' A' ' 88' ' ' ALA . 14.5 t -71.39 -47.66 54.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.403 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.411 ' O ' ' C ' ' A' ' 87' ' ' ARG . 20.0 t -54.76 -63.42 1.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 108.317 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . 0.411 ' C ' ' O ' ' A' ' 86' ' ' CYS . 46.3 mtp180 -38.21 -35.84 0.19 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 88' ' ' ALA . . . . . 0.427 ' O ' ' N ' ' A' ' 91' ' ' LYS . . . -75.28 -63.32 1.3 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . 0.449 ' O ' ' ND2' ' A' ' 93' ' ' ASN . 11.8 t -45.06 -52.51 8.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 108.293 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 90' ' ' MET . . . . . 0.455 ' O ' ' N ' ' A' ' 94' ' ' CYS . 52.4 mmm -49.82 -33.6 17.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.424 1.077 . . . . 0.0 111.036 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . 0.427 ' N ' ' O ' ' A' ' 88' ' ' ALA . 0.0 OUTLIER -85.05 -46.38 11.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 92' ' ' THR . . . . . 0.419 ' N ' ' HD2' ' A' ' 91' ' ' LYS . 2.6 m -42.51 -28.02 0.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.417 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 93' ' ' ASN . . . . . 0.449 ' ND2' ' O ' ' A' ' 89' ' ' CYS . 0.4 OUTLIER -122.79 -57.21 1.73 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 94' ' ' CYS . . . . . 0.455 ' N ' ' O ' ' A' ' 90' ' ' MET . 0.9 OUTLIER -93.55 -143.55 0.23 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.522 1.139 . . . . 0.0 108.271 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 5.2 tttt . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 109.282 -179.986 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.26 -0.645 . . . . 0.0 109.26 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -105.52 172.16 6.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.245 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 62.5 m -145.76 -48.6 0.22 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 108.287 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.0 -64.31 0.81 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -58.31 -60.99 7.93 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.513 1.133 . . . . 0.0 110.993 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.2 mm100 -41.36 -32.44 0.31 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 0.768 . . . . 0.0 110.262 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 69.8 m -90.92 65.07 5.61 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.138 . . . . 0.0 108.29 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.448 ' O ' ' N ' ' A' ' 18' ' ' GLU . 3.1 m -108.14 -46.44 3.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.434 1.084 . . . . 0.0 110.408 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.583 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -65.35 -46.68 70.81 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.56 1.162 . . . . 0.0 110.39 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . 0.583 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -74.99 -7.77 19.48 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.535 1.808 . . . . 0.0 110.983 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 66.8 m -125.76 18.61 7.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 108.319 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.483 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.4 OUTLIER -69.86 -56.45 7.55 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.305 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' PRO . . . . . 0.483 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.95 -28.42 9.28 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.514 1.797 . . . . 0.0 110.988 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.709 HD22 ' O ' ' A' ' 20' ' ' LEU . 0.1 OUTLIER -69.04 -58.25 4.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.101 . . . . 0.0 109.267 -179.935 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.656 ' N ' HD13 ' A' ' 20' ' ' LEU . 23.9 m -53.57 -51.46 62.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.391 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.91 -41.37 45.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.105 . . . . 0.0 109.279 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -59.64 -56.31 23.44 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 0.0 108.304 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 2.1 mttm -57.35 -46.74 83.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.284 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.416 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.2 OUTLIER -55.18 -67.27 0.29 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 110.308 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.416 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.44 -37.77 0.5 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 85.3 m -70.39 -58.95 3.17 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.473 1.108 . . . . 0.0 108.298 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -41.18 -50.37 3.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 27.6 mm-40 -53.3 -56.13 19.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.339 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.59 -31.63 70.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.006 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.405 ' O ' ' CG ' ' A' ' 37' ' ' LYS . 73.1 m -101.45 53.85 0.83 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 108.308 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -78.22 -64.86 1.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 110.324 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . 0.656 HG23 ' O ' ' A' ' 33' ' ' THR . 12.0 t -101.64 50.95 0.84 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.474 1.108 . . . . 0.0 110.434 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -97.98 140.55 32.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.549 1.156 . . . . 0.0 110.036 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -42.08 -70.43 0.11 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.328 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 44.9 m-20 -105.74 92.19 4.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 109.311 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . 0.405 ' CG ' ' O ' ' A' ' 31' ' ' CYS . 0.0 OUTLIER -58.47 -48.86 79.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.428 1.08 . . . . 0.0 109.272 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -48.37 -62.03 1.7 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.107 . . . . 0.0 109.269 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 60.6 m -55.3 -53.19 59.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.418 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 6.3 t -43.92 -59.75 2.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 108.28 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' ARG . . . . . 0.45 ' O ' ' N ' ' A' ' 45' ' ' LYS . 10.8 mtm180 -55.32 -54.05 48.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 0.0 110.26 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -44.46 -56.95 3.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.11 . . . . 0.0 110.302 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 2.1 m-20 -55.87 -43.47 77.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.555 1.16 . . . . 0.0 109.306 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 5.1 t -65.76 -23.16 66.67 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.123 . . . . 0.0 108.276 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 41' ' ' ARG . 0.0 OUTLIER -71.82 -38.42 70.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 109.302 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -87.19 -11.34 50.15 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.535 1.147 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -60.88 -56.18 24.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.107 . . . . 0.0 109.298 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 8.1 t0 -161.63 47.44 0.19 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.096 . . . . 0.0 109.332 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -149.81 32.83 0.69 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.519 1.137 . . . . 0.0 108.283 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.555 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 1.1 mt-10 -78.07 -48.68 2.03 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 110.311 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.555 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.98 -31.54 6.16 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.491 1.785 . . . . 0.0 111.013 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 56.3 mt-30 -68.39 -53.84 21.19 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.464 1.102 . . . . 0.0 110.302 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -54.08 -35.48 62.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.27 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -66.0 -61.53 1.99 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.354 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.584 ' O ' ' HB3' ' A' ' 58' ' ' ALA . 39.9 t -42.16 -51.29 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.29 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' CYS . . . . . 0.514 ' SG ' HD12 ' A' ' 20' ' ' LEU . 16.4 t -51.34 -62.52 1.57 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 108.306 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -41.02 -49.67 3.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 109.297 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.584 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -46.34 -52.88 11.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.273 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 45.6 t -51.93 -61.84 2.01 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 0.0 108.268 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 1.5 mtm105 -52.0 -31.61 30.29 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 110.326 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.6 ttp -76.71 -34.49 58.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.988 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 62' ' ' LYS . . . . . 0.432 ' N ' ' O ' ' A' ' 58' ' ' ALA . 0.1 OUTLIER -76.91 -56.71 4.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.298 -179.993 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 25.3 t -41.85 -56.8 2.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 108.3 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.6 t60 -41.94 -68.96 0.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.622 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 18.4 mtmt -52.71 -52.9 54.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.257 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 66' ' ' ALA . . . . . 0.407 ' O ' ' N ' ' A' ' 70' ' ' ALA . . . -44.39 -58.8 2.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.92 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 67' ' ' CYS . . . . . 0.461 ' HA ' ' HB3' ' A' ' 70' ' ' ALA . 3.9 t -45.02 -54.68 6.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 108.323 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 21.0 ttp180 -45.34 -33.26 2.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 110.27 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.4 ' N ' ' O ' ' A' ' 66' ' ' ALA . . . -89.83 -32.63 16.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.461 ' HB3' ' HA ' ' A' ' 67' ' ' CYS . . . -72.92 -84.69 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -58.63 -70.71 0.14 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.349 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 63.9 m -67.27 164.74 17.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 108.275 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -171.9 -58.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 1.137 . . . . 0.0 109.27 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -79.57 -33.84 41.39 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 0.0 109.957 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.0 mp0 -69.56 -13.99 62.61 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.133 . . . . 0.0 110.305 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -143.77 99.89 5.13 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 108.3 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -70.0 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.481 1.78 . . . . 0.0 110.995 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 50.4 tptt -157.75 -57.85 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . 0.444 ' O ' ' N ' ' A' ' 81' ' ' HIS . 0.5 OUTLIER -73.69 -178.13 3.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 109.632 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . 0.432 ' HB2' ' O ' ' A' ' 79' ' ' HIS . 4.5 mm-40 68.68 -59.0 0.47 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 110.295 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . 0.444 ' N ' ' O ' ' A' ' 79' ' ' HIS . 15.3 m-70 73.36 -59.34 0.57 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.458 1.099 . . . . 0.0 109.622 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.0 53.52 0.69 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.305 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 5.3 t -68.15 160.04 29.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 109.958 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -48.96 -58.59 4.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 7.1 t -62.05 -44.81 95.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.48 1.113 . . . . 0.0 110.393 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.4 ' O ' ' N ' ' A' ' 89' ' ' CYS . 29.9 t -53.91 -66.56 0.37 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 108.278 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . 0.449 ' O ' ' N ' ' A' ' 91' ' ' LYS . 46.1 mtp180 -45.5 -43.93 12.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.123 . . . . 0.0 110.284 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -62.07 -39.28 91.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.272 -179.954 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . 0.401 ' SG ' ' ND2' ' A' ' 93' ' ' ASN . 21.1 t -70.83 -56.7 5.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 108.283 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 68.1 mtp -59.2 -27.84 66.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 111.023 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . 0.449 ' N ' ' O ' ' A' ' 87' ' ' ARG . 0.0 OUTLIER -50.04 -47.88 53.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.348 179.975 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.0 m -100.54 -58.55 1.88 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 0.0 110.422 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 93' ' ' ASN . . . . . 0.401 ' ND2' ' SG ' ' A' ' 89' ' ' CYS . 26.4 m-80 -44.69 -54.84 5.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 109.349 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 61.4 m -96.14 79.04 3.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 108.247 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.151 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 48.1 t . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 22.5 m-20 59.95 154.38 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.134 . . . . 0.0 109.281 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 32.4 m -138.37 -52.08 0.59 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.457 1.098 . . . . 0.0 108.309 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 1.3 tttp -45.09 -70.09 0.11 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.118 . . . . 0.0 109.313 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -48.78 -62.57 4.43 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.537 1.148 . . . . 0.0 110.988 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 3.7 mm100 -41.29 -37.93 1.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.551 0.795 . . . . 0.0 110.328 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 0.401 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 84.7 m -84.35 61.23 6.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 108.289 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.5 m -94.62 -33.39 13.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 110.371 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.585 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -72.93 -46.48 8.6 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.574 1.172 . . . . 0.0 110.377 -179.958 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . 0.585 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -74.96 -17.92 19.25 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.513 1.796 . . . . 0.0 111.031 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 13' ' ' CYS . 8.6 m -117.36 23.01 12.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 108.302 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.508 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.3 OUTLIER -76.66 -51.5 2.34 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 110.261 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' PRO . . . . . 0.508 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -75.01 -36.04 2.78 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.503 1.791 . . . . 0.0 110.973 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.661 HD13 ' HA ' ' A' ' 53' ' ' ASP . 1.9 tp -60.08 -65.39 0.69 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.088 . . . . 0.0 109.327 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.3 m -41.07 -59.81 1.38 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 110.36 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.43 -39.29 47.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.317 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.415 ' N ' ' O ' ' A' ' 20' ' ' LEU . 1.8 t -54.34 -58.35 7.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 108.285 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 9.1 mtpp -59.55 -53.5 57.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.343 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.413 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -49.02 -64.59 0.76 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.508 1.13 . . . . 0.0 110.264 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.413 ' C ' ' O ' ' A' ' 25' ' ' GLU . 10.3 tttt -39.41 -41.66 0.98 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.293 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . 0.405 ' O ' ' N ' ' A' ' 30' ' ' SER . 2.9 m -72.51 -56.42 5.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 108.294 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -42.94 -47.94 5.79 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 23.4 mm-40 -63.69 -39.71 94.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . 0.405 ' N ' ' O ' ' A' ' 27' ' ' CYS . 0.2 OUTLIER -90.79 23.02 3.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 0.0 110.005 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.49 ' O ' ' CB ' ' A' ' 37' ' ' LYS . 2.3 m -161.01 35.58 0.15 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 108.315 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -82.65 -62.47 1.6 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.294 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 58.0 p -49.36 -26.89 3.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 110.426 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -46.36 139.02 5.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.159 . . . . 0.0 110.081 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -60.72 -44.3 96.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 109.336 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -116.59 56.46 0.79 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.316 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . 0.49 ' CB ' ' O ' ' A' ' 31' ' ' CYS . 0.3 OUTLIER -41.39 -35.74 0.72 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.13 . . . . 0.0 109.265 -179.953 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -50.04 -63.54 1.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . 0.406 ' O ' ' N ' ' A' ' 43' ' ' ASN . 25.7 m -39.69 -57.76 1.46 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 110.406 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.447 ' O ' ' N ' ' A' ' 43' ' ' ASN . 38.9 t -56.97 -64.23 0.95 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 108.299 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 69.3 mtp180 -41.2 -46.42 3.1 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.139 . . . . 0.0 110.351 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 86.2 mtm180 -69.93 -36.75 75.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.292 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . 0.447 ' N ' ' O ' ' A' ' 40' ' ' CYS . 0.8 OUTLIER -66.88 -22.84 65.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.156 . . . . 0.0 109.265 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 12.3 t -62.72 -30.48 71.45 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 108.32 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -61.48 -33.33 73.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.326 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 20.7 mmtm -95.47 -13.61 24.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.103 . . . . 0.0 109.256 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -61.54 -60.88 3.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.341 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -172.95 47.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 109.296 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 2.4 m -137.02 18.06 3.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 108.321 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.541 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.4 OUTLIER -62.91 -49.49 81.62 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 110.335 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.541 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.4 Cg_endo -74.99 -35.58 3.07 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.512 1.796 . . . . 0.0 111.027 179.941 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 76.0 mt-30 -64.71 -51.03 64.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 110.263 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . 0.661 ' HA ' HD13 ' A' ' 20' ' ' LEU . 7.5 t70 -56.97 -39.25 74.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 21.5 mttm -60.38 -61.8 2.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.495 HG23 ' O ' ' A' ' 51' ' ' PRO . 71.4 t -40.87 -32.4 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' CYS . . . . . 0.553 ' HB3' HD22 ' A' ' 20' ' ' LEU . 15.9 t -78.39 -54.32 6.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.397 1.061 . . . . 0.0 108.279 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -42.44 -58.98 2.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -40.42 -60.54 1.08 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 42.0 t -45.08 -57.23 4.02 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.53 1.144 . . . . 0.0 108.322 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 60' ' ' ARG . . . . . 0.447 ' HB3' ' NH1' ' A' ' 60' ' ' ARG . 7.6 mtp-105 -55.46 -39.47 70.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.125 . . . . 0.0 110.275 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -66.68 -47.99 70.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.982 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.65 -55.98 14.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 0.0 109.316 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 63' ' ' CYS . . . . . 0.406 ' O ' ' C ' ' A' ' 64' ' ' HIS . 37.9 t -42.74 -59.27 2.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 108.293 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . 0.406 ' C ' ' O ' ' A' ' 63' ' ' CYS . 0.5 OUTLIER -39.65 -54.28 2.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.58 1.175 . . . . 0.0 109.583 -179.98 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 13.6 ttpt -65.57 -44.84 85.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.557 1.161 . . . . 0.0 109.309 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -53.41 -59.81 4.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 0.0 109.28 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 67' ' ' CYS . . . . . 0.504 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 42.5 t -49.02 -47.32 44.62 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 0.0 108.283 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . 0.402 ' O ' ' O ' ' A' ' 72' ' ' CYS . 0.0 OUTLIER -57.05 -45.57 83.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 110.319 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -80.81 3.43 22.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 109.293 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.504 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -95.53 -57.05 2.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.273 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 71' ' ' ASN . . . . . 0.417 ' O ' ' N ' ' A' ' 73' ' ' ALA . 0.8 OUTLIER -102.41 -62.97 1.2 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 0.0 109.351 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 72' ' ' CYS . . . . . 0.402 ' O ' ' O ' ' A' ' 68' ' ' ARG . 5.4 m -70.6 62.9 0.26 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 108.271 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . 0.417 ' N ' ' O ' ' A' ' 71' ' ' ASN . . . -80.33 -41.86 24.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -92.14 -43.98 9.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.97 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.9 mp0 -49.24 -29.39 5.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 110.314 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 3.6 m -115.73 102.24 54.13 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 108.32 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -177.41 3.43 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.48 1.779 . . . . 0.0 110.981 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 13.5 tttp -78.33 -60.48 2.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 1.3 t-80 -43.31 -71.12 0.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 0.0 109.584 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.12 -177.22 1.63 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.325 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 62.2 m-70 -152.06 -47.71 0.11 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.121 . . . . 0.0 109.622 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.92 72.53 0.78 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.132 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 22.3 p -91.46 157.03 17.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 109.994 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 -56.1 -41.44 75.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.318 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 2.0 t -67.97 -39.64 83.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 110.377 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 48.9 t -66.92 -59.44 3.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 108.315 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 33.2 mtp85 -43.43 -53.85 5.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 110.283 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 88' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 92' ' ' THR . . . -58.69 -45.85 88.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.268 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 54.0 t -55.22 -47.49 75.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 108.327 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 24.3 mtp -67.7 -36.4 80.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 110.974 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 35.7 tttt -76.05 -16.65 59.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.251 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 92' ' ' THR . . . . . 0.634 HG22 ' OD1' ' A' ' 93' ' ' ASN . 50.0 m -81.52 -58.34 3.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 0.0 110.383 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 93' ' ' ASN . . . . . 0.634 ' OD1' HG22 ' A' ' 92' ' ' THR . 0.0 OUTLIER -155.54 80.16 1.03 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 109.321 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 94' ' ' CYS . . . . . 0.403 ' SG ' ' OD1' ' A' ' 71' ' ' ASN . 0.0 OUTLIER 173.26 75.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 108.32 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.323 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 47.2 t . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' ASP . . . . . 0.467 ' O ' ' N ' ' A' ' 10' ' ' LYS . 0.5 OUTLIER -64.56 -41.6 96.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.352 179.952 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.44 ' O ' ' N ' ' A' ' 13' ' ' CYS . 15.0 m 66.31 -74.17 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 108.286 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 0.467 ' N ' ' O ' ' A' ' 8' ' ' ASP . 11.5 tttt -39.1 -58.14 1.19 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.305 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -66.62 -50.02 51.65 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.512 1.133 . . . . 0.0 111.006 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.5 mm-40 -53.3 -22.49 7.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 0.763 . . . . 0.0 110.279 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 0.44 ' N ' ' O ' ' A' ' 9' ' ' CYS . 79.3 m -90.87 61.49 4.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 108.288 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 2.3 m -94.21 -37.95 11.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 110.434 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.577 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -67.56 -46.21 47.04 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.128 . . . . 0.0 110.381 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . 0.577 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -74.98 -22.1 15.21 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.522 1.801 . . . . 0.0 110.997 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' CYS . . . . . 0.426 ' HB3' HD23 ' A' ' 20' ' ' LEU . 6.8 m -114.84 30.49 7.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.105 . . . . 0.0 108.283 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.501 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.3 OUTLIER -77.72 -51.31 1.83 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 110.302 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' PRO . . . . . 0.501 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -75.02 -36.31 2.61 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.486 1.782 . . . . 0.0 110.976 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.478 HD22 ' CB ' ' A' ' 56' ' ' CYS . 2.6 tp -57.87 -59.75 4.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.445 1.091 . . . . 0.0 109.31 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.8 m -46.81 -62.3 1.45 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.442 1.089 . . . . 0.0 110.4 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.98 -25.87 3.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.297 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.402 ' CB ' ' O ' ' A' ' 20' ' ' LEU . 2.0 t -71.79 -50.62 28.23 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.438 1.086 . . . . 0.0 108.345 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 6.2 mtpm? -54.55 -49.91 69.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.288 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.406 ' O ' ' C ' ' A' ' 26' ' ' LYS . 2.0 mm-40 -52.89 -68.86 0.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 110.299 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.1 OUTLIER -39.81 -38.73 0.7 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 0.0 109.317 179.959 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . 0.41 ' O ' ' N ' ' A' ' 31' ' ' CYS . 1.8 m -69.47 -58.26 4.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 108.298 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -40.17 -43.33 1.63 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.149 . . . . 0.0 109.295 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 43.8 mm-40 -64.37 -54.7 28.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 110.272 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.22 -28.29 67.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.99 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.41 ' N ' ' O ' ' A' ' 27' ' ' CYS . 62.0 m -105.67 52.99 0.72 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 108.274 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -87.25 -64.43 1.15 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.557 1.161 . . . . 0.0 110.34 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 67.0 p -65.96 -26.0 67.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.357 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.1 m -46.7 122.24 4.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.095 . . . . 0.0 109.984 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -56.61 -68.3 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.305 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -72.37 65.52 0.63 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 109.332 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 9.6 ttmt -44.03 -63.8 0.79 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.9 mptt -41.47 -69.26 0.14 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 109.3 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 35.7 m -43.24 -55.83 3.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 0.0 110.442 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.456 ' O ' ' N ' ' A' ' 44' ' ' CYS . 9.0 t -49.71 -63.17 1.19 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 108.306 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 46.0 mtp180 -50.38 -40.9 50.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.465 1.103 . . . . 0.0 110.319 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.7 -56.56 20.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 110.315 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . 0.878 ' O ' ' HB2' ' A' ' 47' ' ' ALA . 4.7 m-80 -69.38 -19.85 63.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.544 1.153 . . . . 0.0 109.265 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' CYS . . . . . 0.456 ' N ' ' O ' ' A' ' 40' ' ' CYS . 6.1 t -79.43 -23.94 42.81 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 108.297 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . 0.429 ' O ' ' N ' ' A' ' 49' ' ' CYS . 22.0 ttpt -78.21 -56.28 4.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.74 -6.6 42.51 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.878 ' HB2' ' O ' ' A' ' 43' ' ' ASN . . . -70.56 -62.24 1.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.31 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 23.6 p-10 -118.93 -29.92 5.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 109.268 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 45' ' ' LYS . 1.6 m -82.99 51.39 1.93 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 108.357 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.456 ' CB ' ' HD3' ' A' ' 51' ' ' PRO . 0.1 OUTLIER -86.27 -55.33 0.38 Allowed Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 0.0 110.281 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.456 ' HD3' ' CB ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.93 -39.09 1.35 Allowed 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.52 1.8 . . . . 0.0 111.025 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 66.8 mt-30 -58.97 -44.39 91.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.309 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . 0.445 ' HA ' HD13 ' A' ' 20' ' ' LEU . 10.5 t70 -62.77 -40.22 96.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 109.29 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 3.5 mtpt -60.84 -60.13 4.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 26.1 t -43.16 -32.77 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 109.274 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' CYS . . . . . 0.478 ' CB ' HD22 ' A' ' 20' ' ' LEU . 42.7 t -78.38 -56.66 4.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.129 . . . . 0.0 108.305 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 56' ' ' CYS . 16.3 t0 -40.07 -57.57 1.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 109.307 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -43.15 -55.48 3.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.297 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 36.0 t -50.08 -58.57 5.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 108.277 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 60' ' ' ARG . . . . . 0.436 ' CZ ' ' SG ' ' A' ' 56' ' ' CYS . 9.5 mtt85 -54.4 -36.03 63.51 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.496 1.123 . . . . 0.0 110.322 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.4 ' N ' ' O ' ' A' ' 57' ' ' ASP . 2.2 ttp -69.71 -55.96 8.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.99 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 62' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 66' ' ' ALA . 0.3 OUTLIER -60.03 -55.96 27.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 109.318 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 5.1 t -48.76 -42.63 36.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.565 1.165 . . . . 0.0 108.306 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 -56.87 -56.19 24.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.103 . . . . 0.0 109.589 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 15.9 ttmt -64.87 -24.84 67.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 109.31 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 66' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 70' ' ' ALA . . . -74.31 -56.72 4.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 26.1 t -62.16 -17.28 57.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 0.0 108.339 179.936 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . 0.433 ' HG2' ' CB ' ' A' ' 76' ' ' CYS . 6.2 ttm180 -91.55 -42.25 10.34 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 110.315 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -87.37 3.27 47.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 66' ' ' ALA . . . -108.95 -83.2 0.56 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.321 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 5.8 m-80 -53.56 -72.18 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 72' ' ' CYS . . . . . 0.606 ' O ' ' HB3' ' A' ' 73' ' ' ALA . 89.6 m -57.24 -89.53 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 108.333 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . 0.606 ' HB3' ' O ' ' A' ' 72' ' ' CYS . . . 77.89 -64.27 0.3 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 0.0 109.266 179.938 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -77.23 -57.24 3.94 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 110.051 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 17.2 mm-40 -53.68 -25.5 18.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.289 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 76' ' ' CYS . . . . . 0.474 ' SG ' ' CB ' ' A' ' 72' ' ' CYS . 21.9 m -112.52 99.54 47.56 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 108.299 179.925 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -164.79 0.25 Allowed 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.523 1.801 . . . . 0.0 111.013 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . 0.503 ' HE3' ' CE1' ' A' ' 79' ' ' HIS . 1.8 pttt -90.73 153.67 20.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . 0.503 ' CE1' ' HE3' ' A' ' 78' ' ' LYS . 39.1 m170 67.82 -66.92 0.2 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 0.0 109.582 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . 0.464 ' N ' ' O ' ' A' ' 78' ' ' LYS . 0.4 OUTLIER -42.7 95.48 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 110.336 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . 0.598 ' CD2' ' O ' ' A' ' 81' ' ' HIS . 0.2 OUTLIER -80.58 116.91 20.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 109.633 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.8 mppt? 59.1 65.26 1.23 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.12 . . . . 0.0 109.324 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.41 ' N ' ' HB3' ' A' ' 86' ' ' CYS . 0.1 OUTLIER -65.26 160.39 21.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.524 1.14 . . . . 0.0 109.99 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -53.91 -56.07 21.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.254 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -67.14 -25.34 66.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 110.412 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.442 ' O ' ' N ' ' A' ' 89' ' ' CYS . 44.3 t -70.04 -65.32 0.74 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 108.274 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 46.1 mtp180 -41.93 -33.73 0.58 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.342 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -70.26 -47.8 59.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.298 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . 0.442 ' N ' ' O ' ' A' ' 86' ' ' CYS . 0.6 OUTLIER -60.75 -61.24 2.73 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 108.261 -179.958 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 38.7 mtp -51.48 -21.4 2.38 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.468 1.105 . . . . 0.0 110.977 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 12.5 ttpt -52.73 -55.07 25.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 0.0 109.313 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 1.9 m -99.06 -48.51 4.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 110.368 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 2.3 m-80 -50.79 -36.04 34.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.289 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 1.5 t -131.69 -143.53 0.23 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 108.317 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.353 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.738 HG21 ' HA ' ' A' ' 67' ' ' CYS . 50.9 t . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 10.9 t70 62.41 136.37 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.436 1.085 . . . . 0.0 109.339 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.44 ' O ' ' N ' ' A' ' 11' ' ' GLY . 98.1 m -127.69 -173.04 2.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 108.243 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 79.3 tttt 66.26 -74.86 0.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . 0.44 ' N ' ' O ' ' A' ' 9' ' ' CYS . . . -60.6 -38.9 95.73 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.434 1.084 . . . . 0.0 111.037 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -67.8 -23.62 65.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 0.765 . . . . 0.0 110.332 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 0.406 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 68.8 m -96.77 62.81 1.95 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 108.288 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.446 ' O ' ' N ' ' A' ' 18' ' ' GLU . 1.8 m -94.54 -44.27 7.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 110.383 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.591 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -61.47 -46.02 94.36 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 110.404 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . 0.591 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.4 Cg_endo -74.99 -20.26 17.07 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.477 1.777 . . . . 0.0 111.005 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' CYS . . . . . 0.707 ' HB3' HD12 ' A' ' 20' ' ' LEU . 12.4 m -116.73 30.11 7.53 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.435 1.084 . . . . 0.0 108.301 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.507 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.2 OUTLIER -74.32 -57.72 2.11 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 110.29 179.978 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' PRO . . . . . 0.507 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.96 -25.67 11.73 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.462 1.769 . . . . 0.0 110.996 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.739 HD13 ' N ' ' A' ' 21' ' ' THR . 0.1 OUTLIER -69.94 -53.48 17.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.739 ' N ' HD13 ' A' ' 20' ' ' LEU . 16.5 m -57.52 -51.03 71.12 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.515 1.135 . . . . 0.0 110.36 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.71 -39.01 35.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -64.48 -61.22 2.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 108.321 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.73 -47.28 50.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.298 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -55.6 -68.36 0.21 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 110.311 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 25' ' ' GLU . 1.7 tmtt? -39.65 -43.16 1.31 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.148 . . . . 0.0 109.297 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . 0.421 ' O ' ' N ' ' A' ' 31' ' ' CYS . 67.9 m -61.39 -58.9 6.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 108.287 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -42.24 -57.19 2.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 7.8 mm-40 -52.73 -56.6 14.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 110.333 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -59.11 -19.27 43.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.551 1.157 . . . . 0.0 110.013 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.421 ' N ' ' O ' ' A' ' 27' ' ' CYS . 94.7 m -115.7 57.12 0.75 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 108.308 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . 0.463 ' O ' HG22 ' A' ' 33' ' ' THR . 2.2 mt-10 -82.96 121.31 26.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 0.0 110.247 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . 0.463 HG22 ' O ' ' A' ' 32' ' ' GLU . 14.7 t 42.1 31.77 0.26 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.382 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -78.92 145.3 34.16 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 109.988 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -49.74 114.18 1.01 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.276 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 4.6 m-20 68.52 58.66 0.41 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.277 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 12.0 ttmt -41.88 -55.37 3.11 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.124 . . . . 0.0 109.264 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 6.1 mptt -42.72 -63.39 0.79 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 37.9 m -51.31 -55.94 15.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.584 1.178 . . . . 0.0 110.413 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 15.2 t -44.54 -63.31 0.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 108.274 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 12.6 mtp180 -54.68 -47.76 73.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.338 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.12 -49.54 51.45 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 110.312 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -59.96 -45.12 93.69 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.496 1.123 . . . . 0.0 109.312 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' CYS . . . . . 0.518 ' O ' ' HB3' ' A' ' 47' ' ' ALA . 34.8 t -61.99 -40.72 96.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.462 1.101 . . . . 0.0 108.272 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.0 -28.14 49.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 109.274 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -86.13 -23.53 26.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.322 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.518 ' HB3' ' O ' ' A' ' 44' ' ' CYS . . . -46.13 -58.89 3.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.254 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 13.9 t0 -169.01 43.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -131.78 20.8 4.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 108.295 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.526 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.2 OUTLIER -77.84 -50.1 1.96 Allowed Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.573 1.17 . . . . 0.0 110.298 -179.999 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.526 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -75.02 -23.04 14.15 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.48 1.779 . . . . 0.0 110.988 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 35.1 mt-30 -77.19 -51.33 11.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 110.282 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 13.4 t70 -58.06 -30.39 66.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 0.0 109.322 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.5 mtpt -69.87 -62.07 1.53 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.335 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.445 ' O ' ' HB3' ' A' ' 58' ' ' ALA . 16.5 t -44.93 -48.69 2.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' CYS . . . . . . . . . . . . . 37.7 t -58.24 -55.52 33.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 108.316 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.403 ' O ' ' N ' ' A' ' 61' ' ' MET . 0.1 OUTLIER -40.53 -49.99 2.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.476 1.11 . . . . 0.0 109.314 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.445 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -47.52 -63.58 1.01 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.278 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 16.5 t -42.87 -54.67 4.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.463 1.102 . . . . 0.0 108.295 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 5.5 mtt180 -57.92 -36.4 72.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.433 1.083 . . . . 0.0 110.315 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.444 ' N ' ' O ' ' A' ' 58' ' ' ALA . 2.2 ttp -71.82 -34.29 69.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 111.004 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 62' ' ' LYS . . . . . 0.402 ' O ' ' C ' ' A' ' 63' ' ' CYS . 0.0 OUTLIER -79.99 -55.57 4.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.314 179.991 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 63' ' ' CYS . . . . . 0.402 ' C ' ' O ' ' A' ' 62' ' ' LYS . 48.0 t -41.92 -50.46 4.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 108.258 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -47.26 -68.96 0.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 0.0 109.63 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 10.4 mtmm -53.83 -53.5 51.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 109.297 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 66' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 70' ' ' ALA . . . -44.56 -57.13 3.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 109.31 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 67' ' ' CYS . . . . . 0.738 ' HA ' HG21 ' A' ' 7' ' ' VAL . 8.5 t -48.9 -48.99 42.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 108.304 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 6.5 ttm180 -57.28 -45.33 84.18 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.455 1.097 . . . . 0.0 110.336 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -82.13 4.05 24.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.561 1.163 . . . . 0.0 109.308 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.454 ' HB3' HG21 ' A' ' 7' ' ' VAL . . . -99.93 -66.7 0.89 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.334 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 78.4 m-20 -88.35 -54.96 3.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 32.0 m -71.04 61.81 0.28 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 108.329 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -93.26 -16.63 24.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.254 -179.924 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.4 t -106.27 -26.43 11.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 110.017 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -87.9 -2.85 58.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 110.31 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.8 m -150.31 92.36 4.02 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 108.297 -179.945 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 -164.21 0.22 Allowed 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.523 1.801 . . . . 0.0 111.003 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -40.25 -65.51 0.4 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.482 1.114 . . . . 0.0 109.271 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 55.7 m170 -114.34 103.55 11.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 109.59 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . 0.428 ' OE1' ' N ' ' A' ' 83' ' ' SER . 2.9 pp20? -90.25 -38.9 13.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.143 . . . . 0.0 110.329 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . 0.515 ' O ' ' C ' ' A' ' 82' ' ' LYS . 5.8 p80 43.73 87.24 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.625 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.515 ' C ' ' O ' ' A' ' 81' ' ' HIS . 0.0 OUTLIER 30.89 80.13 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 0.0 109.315 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . 0.428 ' N ' ' OE1' ' A' ' 80' ' ' GLU . 7.4 t -94.72 158.18 15.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.555 1.159 . . . . 0.0 110.029 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 24.7 t0 -81.15 -36.48 30.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 109.282 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -76.66 -25.01 53.27 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.456 1.098 . . . . 0.0 110.382 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 46.0 t -74.89 -69.35 0.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 108.343 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 83.7 mtt180 -42.0 -34.72 0.74 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 110.349 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 88' ' ' ALA . . . . . 0.412 ' O ' ' CB ' ' A' ' 91' ' ' LYS . . . -63.39 -53.18 56.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 5.8 t -56.79 -58.96 5.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.097 . . . . 0.0 108.274 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 35.9 mtp -47.71 -30.41 3.81 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 0.0 111.001 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . 0.412 ' CB ' ' O ' ' A' ' 88' ' ' ALA . 11.0 tttp -45.46 -53.51 8.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.572 1.17 . . . . 0.0 109.347 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.4 m -103.33 -57.71 2.0 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 110.419 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 7.6 m-80 -42.74 -44.63 4.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 93.7 m -115.43 68.92 0.72 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 108.301 179.951 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.873 HG12 ' H ' ' A' ' 9' ' ' CYS . 93.2 t . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.276 -0.639 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 60.5 m-20 63.92 18.36 11.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.873 ' H ' HG12 ' A' ' 7' ' ' VAL . 0.1 OUTLIER 42.66 67.07 0.66 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 108.31 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -102.47 -81.02 0.5 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 109.364 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -70.78 -6.92 60.6 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.449 1.093 . . . . 0.0 111.026 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 5.8 tp-100 -94.82 -31.71 13.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 0.772 . . . . 0.0 110.308 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 52.9 m -96.12 56.28 1.63 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 108.293 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 21.4 m -95.44 -30.36 13.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 110.366 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.586 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -74.06 -46.6 6.47 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 110.389 -179.992 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . 0.586 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.01 -21.61 15.67 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.479 1.778 . . . . 0.0 110.959 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 20.2 m -110.12 15.31 22.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 108.267 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.523 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.7 OUTLIER -71.52 -50.46 10.51 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.476 1.11 . . . . 0.0 110.321 -179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' PRO . . . . . 0.523 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -75.01 -33.62 4.43 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.504 1.791 . . . . 0.0 110.996 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.579 HD13 ' HA ' ' A' ' 53' ' ' ASP . 2.8 tp -61.08 -58.74 7.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.304 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 5.6 m -51.75 -54.95 22.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.391 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.31 -28.04 7.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.406 ' O ' ' SG ' ' A' ' 27' ' ' CYS . 1.8 t -68.53 -49.39 59.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 108.258 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.5 mtpm? -59.68 -49.88 76.02 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.534 1.146 . . . . 0.0 109.313 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.404 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.5 OUTLIER -55.02 -68.91 0.15 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 110.313 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 25' ' ' GLU . 5.6 tttt -40.03 -49.38 2.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.256 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . 0.406 ' SG ' ' O ' ' A' ' 23' ' ' CYS . 82.3 m -61.14 -51.74 67.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 108.301 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -48.8 -45.36 40.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 109.273 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 43.3 mm-40 -62.07 -57.73 10.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.432 1.083 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -57.33 -25.52 59.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.977 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 86.5 m -103.43 48.5 0.85 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.443 1.089 . . . . 0.0 108.296 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -86.69 -58.21 2.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 110.301 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 19.0 p -73.31 -26.06 60.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 110.365 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.6 m -46.51 126.79 8.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.963 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -60.1 -67.31 0.4 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 109.274 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -72.41 73.34 0.99 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.278 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 5.4 mtpt -57.41 -54.92 41.34 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -43.94 -62.46 1.12 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.346 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 61.9 m -52.98 -61.97 1.95 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 110.341 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 5.0 t -43.37 -59.28 2.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.1 . . . . 0.0 108.325 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' ARG . . . . . 0.444 ' O ' ' N ' ' A' ' 44' ' ' CYS . 8.3 mtm180 -49.6 -60.43 2.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.271 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 2.2 mtt180 -49.93 -34.53 20.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.277 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . 0.45 ' O ' ' N ' ' A' ' 46' ' ' LYS . 1.5 t-20 -63.57 -27.77 69.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.115 . . . . 0.0 109.312 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' CYS . . . . . 0.718 ' O ' ' HB3' ' A' ' 47' ' ' ALA . 44.1 t -43.04 -45.89 5.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 108.33 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.23 -45.29 91.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.127 . . . . 0.0 109.249 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 43' ' ' ASN . 18.1 mmtt -73.67 -7.15 50.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.278 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.718 ' HB3' ' O ' ' A' ' 44' ' ' CYS . . . -75.13 -61.44 1.89 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.28 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 179.97 40.06 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.267 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.44 ' SG ' ' SG ' ' A' ' 44' ' ' CYS . 1.6 m -123.73 27.71 7.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 108.319 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.554 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.3 OUTLIER -75.33 -48.41 4.18 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 110.257 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.554 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -74.98 -35.56 3.08 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.521 1.801 . . . . 0.0 110.987 -179.941 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 78.4 mt-30 -63.7 -50.62 68.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.283 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . 0.579 ' HA ' HD13 ' A' ' 20' ' ' LEU . 18.7 t0 -57.47 -35.4 70.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . 0.424 ' O ' ' N ' ' A' ' 57' ' ' ASP . 28.9 mttt -63.15 -61.65 2.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.947 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 71.1 t -43.9 -32.07 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.161 . . . . 0.0 109.292 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' CYS . . . . . 0.499 ' CB ' HD22 ' A' ' 20' ' ' LEU . 53.7 t -73.25 -49.95 24.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 108.295 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.424 ' N ' ' O ' ' A' ' 54' ' ' LYS . 41.6 t0 -53.27 -61.72 2.11 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.403 ' C ' ' O ' ' A' ' 57' ' ' ASP . . . -40.48 -48.01 2.72 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 47.8 t -54.21 -57.21 12.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 108.296 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 60' ' ' ARG . . . . . 0.4 ' HA ' ' CB ' ' A' ' 9' ' ' CYS . 48.4 mtt180 -56.79 -30.24 63.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.307 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.7 ttp -74.69 -40.02 61.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.455 1.097 . . . . 0.0 111.011 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -72.49 -40.56 66.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 63' ' ' CYS . . . . . 0.551 ' O ' ' HB3' ' A' ' 66' ' ' ALA . 0.1 OUTLIER -50.7 -46.57 58.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.464 1.102 . . . . 0.0 108.338 179.948 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . 0.401 ' CD2' ' HE1' ' A' ' 90' ' ' MET . 10.9 t60 -49.71 -63.65 1.04 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.582 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 6.0 mtpt -58.05 -25.16 60.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 66' ' ' ALA . . . . . 0.551 ' HB3' ' O ' ' A' ' 63' ' ' CYS . . . -71.79 -54.6 9.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.293 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 38.5 t -65.14 -23.5 67.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 108.3 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -67.65 -31.93 72.27 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.45 1.094 . . . . 0.0 110.291 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -98.64 -40.09 8.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.14 . . . . 0.0 109.314 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -62.22 -93.56 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -40.92 -65.86 0.38 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.283 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 58.8 m -78.81 82.55 5.02 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 0.0 108.264 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -96.24 -12.1 25.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 2.9 m -115.45 -47.08 2.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 110.006 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 75' ' ' GLU . . . . . 0.419 ' N ' ' CD ' ' A' ' 75' ' ' GLU . 0.5 OUTLIER -64.23 -24.42 67.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 110.297 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 2.0 m -146.06 85.4 7.56 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 108.302 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -89.36 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.444 1.76 . . . . 0.0 110.964 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -149.37 45.27 0.97 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.314 -179.932 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -170.03 -171.3 1.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 109.589 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER 61.67 94.41 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 2.6 p80 -70.84 -30.23 66.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.584 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -134.03 87.79 2.4 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.567 1.167 . . . . 0.0 109.324 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.2 t -108.36 118.9 37.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 0.0 109.998 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 18.5 t70 -48.86 -61.14 2.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.449 1.093 . . . . 0.0 109.315 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 9.8 t -54.38 -38.77 66.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 0.0 110.407 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 44.4 t -62.05 -68.9 0.28 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 108.268 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 43.9 mtp85 -39.66 -38.02 0.58 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 0.0 110.313 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -74.52 -54.54 7.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.307 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 46.2 t -42.73 -45.1 4.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 108.331 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 90' ' ' MET . . . . . 0.429 ' HE3' ' CB ' ' A' ' 94' ' ' CYS . 24.3 mtp -67.58 -59.45 3.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.942 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 10.1 ttpt -47.55 -30.68 3.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 24.8 m -63.1 -58.04 8.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.389 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 93' ' ' ASN . . . . . 0.441 ' O ' ' N ' ' A' ' 95' ' ' LYS . 6.6 m-80 -117.7 -61.98 1.62 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 94' ' ' CYS . . . . . 0.429 ' CB ' ' HE3' ' A' ' 90' ' ' MET . 3.7 m -69.12 70.54 0.23 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 0.0 108.297 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . 0.441 ' N ' ' O ' ' A' ' 93' ' ' ASN . 40.0 tttt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 0.0 109.291 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.418 HG12 ' SG ' ' A' ' 67' ' ' CYS . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 64.0 t0 -109.02 87.0 2.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.246 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 23.1 m -45.17 -52.57 9.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 108.26 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.34 -51.91 6.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.282 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -69.98 -40.5 73.47 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.503 1.127 . . . . 0.0 111.005 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.4 ' O ' ' SG ' ' A' ' 13' ' ' CYS . 0.6 OUTLIER -77.19 55.45 1.18 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 0.755 . . . . 0.0 110.281 -179.95 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 0.4 ' SG ' ' O ' ' A' ' 12' ' ' GLN . 59.3 m -159.24 66.97 0.41 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 108.321 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.419 ' N ' ' HD2' ' A' ' 16' ' ' PRO . 3.4 m -112.04 -48.38 3.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.372 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.588 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -63.68 -45.99 82.58 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.454 1.096 . . . . 0.0 110.347 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . 0.588 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -74.95 -18.05 19.17 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.465 1.771 . . . . 0.0 110.992 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 60.7 m -118.79 29.38 7.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 108.298 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.484 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 1.5 mt-10 -76.62 -56.08 1.48 Allowed Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.149 . . . . 0.0 110.271 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' PRO . . . . . 0.484 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.95 -35.57 3.11 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.493 1.786 . . . . 0.0 111.045 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.741 HD22 ' O ' ' A' ' 20' ' ' LEU . 0.1 OUTLIER -60.24 -54.46 45.47 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.456 1.097 . . . . 0.0 109.278 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.711 ' N ' HD13 ' A' ' 20' ' ' LEU . 7.9 m -58.67 -51.05 71.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 110.369 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.85 -46.79 51.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.093 . . . . 0.0 109.288 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -42.75 -58.69 2.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 108.315 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 10.1 mtpt -57.64 -51.71 68.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.305 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.494 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -49.92 -65.38 0.57 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.095 . . . . 0.0 110.307 179.973 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 25' ' ' GLU . 1.6 tttt -39.56 -54.1 2.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 109.271 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 68.7 m -57.01 -53.45 57.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 108.301 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.494 ' HB3' ' O ' ' A' ' 25' ' ' GLU . . . -40.03 -56.31 1.88 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.258 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 24.6 mm-40 -57.16 -50.87 71.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 110.3 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.57 -27.0 35.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 0.0 109.972 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.8 m -107.88 57.44 0.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 108.319 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -74.17 -50.38 19.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 110.266 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 21.1 p -124.75 57.41 1.27 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 110.371 -179.949 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -100.07 155.39 17.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 0.0 110.034 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -57.81 -66.19 0.51 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.347 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -100.2 90.37 4.33 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.296 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 36.9 mtpt -77.78 -58.22 3.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 109.34 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -45.76 -39.66 8.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 109.31 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 86.6 m -73.68 -59.08 2.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 110.406 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 1.5 t -41.97 -60.87 1.27 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 108.287 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 30.1 mtm180 -42.42 -41.5 2.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.102 . . . . 0.0 110.342 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -72.83 -52.08 16.3 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.141 . . . . 0.0 110.331 179.946 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . 0.451 ' O ' ' N ' ' A' ' 46' ' ' LYS . 12.2 m-20 -48.12 -39.33 20.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.269 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' CYS . . . . . 0.463 ' HA ' ' CB ' ' A' ' 47' ' ' ALA . 49.3 t -43.55 -41.12 4.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 108.3 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -51.02 -46.6 61.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.288 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 43' ' ' ASN . 12.1 mmtt -82.79 -29.85 29.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 109.343 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.463 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -45.61 -58.39 3.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 109.281 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 6.6 t0 -173.58 58.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.137 . . . . 0.0 109.299 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -154.83 37.82 0.41 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.473 1.108 . . . . 0.0 108.315 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.558 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.3 OUTLIER -77.84 -47.81 2.24 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 110.318 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.558 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -74.97 -39.9 1.08 Allowed 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.505 1.792 . . . . 0.0 110.978 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 64.4 mt-30 -59.52 -51.93 67.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 110.322 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 10.1 t70 -55.16 -39.06 69.09 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 109.282 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 20.7 mttt -63.34 -62.79 1.45 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.344 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.771 ' O ' ' HB3' ' A' ' 58' ' ' ALA . 34.2 t -41.7 -51.01 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 109.283 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' CYS . . . . . 0.45 ' O ' ' N ' ' A' ' 59' ' ' CYS . 47.5 t -48.18 -65.84 0.5 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 108.311 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 47.3 t0 -42.35 -43.34 3.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.149 . . . . 0.0 109.324 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.771 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -47.88 -44.69 29.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.45 ' N ' ' O ' ' A' ' 56' ' ' CYS . 41.7 t -53.69 -60.95 2.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 0.0 108.314 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 60' ' ' ARG . . . . . 0.477 ' HB3' ' CZ ' ' A' ' 60' ' ' ARG . 16.5 mtp-105 -53.11 -32.17 45.96 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 110.313 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 2.3 ttp -73.19 -55.57 6.27 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 111.034 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 62' ' ' LYS . . . . . 0.406 ' O ' ' N ' ' A' ' 66' ' ' ALA . 0.2 OUTLIER -61.94 -51.29 68.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.266 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 63' ' ' CYS . . . . . 0.531 ' O ' ' HB3' ' A' ' 66' ' ' ALA . 41.8 t -45.54 -57.28 4.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 108.272 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . 0.435 ' CE1' ' HE1' ' A' ' 90' ' ' MET . 5.9 t60 -43.06 -60.28 1.7 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.533 1.146 . . . . 0.0 109.584 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -59.67 -31.36 69.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 66' ' ' ALA . . . . . 0.531 ' HB3' ' O ' ' A' ' 63' ' ' CYS . . . -65.93 -58.85 4.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.128 . . . . 0.0 109.31 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 67' ' ' CYS . . . . . 0.783 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 41.9 t -56.3 -47.81 77.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 108.316 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . 0.403 ' O ' ' C ' ' A' ' 72' ' ' CYS . 0.0 OUTLIER -51.28 -59.15 4.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.105 . . . . 0.0 110.328 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -61.78 -14.98 37.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.783 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -74.8 -75.35 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.262 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 48.4 m-80 -83.37 -62.08 1.68 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.13 . . . . 0.0 109.255 -179.936 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 72' ' ' CYS . . . . . 0.403 ' C ' ' O ' ' A' ' 68' ' ' ARG . 2.5 m -71.86 66.78 0.58 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 108.28 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -85.05 -46.07 11.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 0.0 109.276 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 67.8 m -91.86 -36.27 13.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 109.972 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 19.2 mp0 -49.6 -30.52 8.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 110.305 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -102.63 107.29 53.6 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 108.254 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 164.27 33.66 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.519 1.8 . . . . 0.0 111.021 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 39.6 tptt -86.37 71.82 10.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 23.6 t-160 -175.67 -63.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.609 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.3 mt-10 -63.86 -174.82 0.11 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 110.316 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 3.8 p80 -127.45 -59.55 1.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 109.537 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -126.77 80.77 1.96 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 109.3 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 6.0 p -82.76 132.54 35.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 110.015 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 99.8 m-20 -41.46 -57.43 2.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.12 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 85' ' ' THR . . . . . 0.419 HG23 ' N ' ' A' ' 86' ' ' CYS . 11.8 t -43.01 -48.54 6.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 110.416 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.419 ' N ' HG23 ' A' ' 85' ' ' THR . 1.8 t -64.82 -52.18 58.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 108.274 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . 0.464 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 15.3 mtp-105 -53.09 -36.31 60.56 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 110.293 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -69.83 -29.49 66.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.27 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -76.7 -57.76 3.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 108.286 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 90' ' ' MET . . . . . 0.438 ' HG3' ' N ' ' A' ' 91' ' ' LYS . 1.8 ppp? -61.29 -22.93 65.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.988 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . 0.438 ' N ' ' HG3' ' A' ' 90' ' ' MET . 33.2 tttt -59.25 -40.71 86.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 3.9 m -99.25 -58.82 1.85 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 110.388 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 10.6 m-80 -51.58 -56.16 15.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 0.0 109.312 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 39.5 m -91.14 -133.5 0.12 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 108.283 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.236 -179.92 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.441 HG12 ' N ' ' A' ' 8' ' ' ASP . 76.9 t . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' ASP . . . . . 0.441 ' N ' HG12 ' A' ' 7' ' ' VAL . 8.4 p-10 -140.16 148.85 42.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.443 ' O ' ' N ' ' A' ' 11' ' ' GLY . 6.8 m -99.38 -153.4 0.44 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 108.338 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 8.2 tttt 62.39 -81.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.325 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . 0.443 ' N ' ' O ' ' A' ' 9' ' ' CYS . . . -61.42 -26.51 66.44 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.495 1.122 . . . . 0.0 110.969 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -93.13 53.79 2.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 0.79 . . . . 0.0 110.262 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 59.0 m -158.73 60.86 0.43 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.456 1.098 . . . . 0.0 108.281 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.446 ' O ' ' N ' ' A' ' 18' ' ' GLU . 2.5 m -99.44 -48.13 4.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 110.375 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.579 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -58.41 -46.82 99.6 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.416 180.0 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . 0.579 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.01 -10.93 21.42 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.56 1.821 . . . . 0.0 110.957 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 55.7 m -123.42 26.41 7.89 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.115 . . . . 0.0 108.309 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.508 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 2.0 mt-10 -75.34 -57.53 1.66 Allowed Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 110.348 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' PRO . . . . . 0.508 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.5 Cg_endo -74.95 -28.48 9.21 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.469 1.773 . . . . 0.0 111.05 179.936 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.737 HD22 ' O ' ' A' ' 20' ' ' LEU . 0.1 OUTLIER -68.06 -56.62 8.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 0.0 109.335 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.624 ' N ' HD13 ' A' ' 20' ' ' LEU . 17.0 m -53.77 -50.36 66.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.145 . . . . 0.0 110.343 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.14 -44.36 61.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 109.318 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -56.62 -46.05 81.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.135 . . . . 0.0 108.306 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -62.95 -48.09 80.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.336 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.402 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -53.43 -66.37 0.4 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 110.242 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.2 OUTLIER -39.49 -43.21 1.23 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 109.311 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . 0.438 ' O ' ' N ' ' A' ' 30' ' ' SER . 74.5 m -63.38 -59.94 4.02 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 108.321 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -41.46 -55.95 2.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 109.31 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 9.5 mm-40 -52.83 -38.84 61.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 110.292 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . 0.438 ' N ' ' O ' ' A' ' 27' ' ' CYS . 0.3 OUTLIER -90.34 20.31 4.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 110.001 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 19.8 m -148.02 39.71 0.94 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 108.26 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . 0.636 ' O ' HG22 ' A' ' 33' ' ' THR . 5.3 mt-10 -105.1 115.5 30.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.135 . . . . 0.0 110.295 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . 0.636 HG22 ' O ' ' A' ' 32' ' ' GLU . 0.6 OUTLIER 86.47 -22.61 0.16 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 110.394 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -48.53 150.45 1.36 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 110.012 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.62 -63.22 0.74 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.278 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -110.28 93.2 4.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 109.325 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.5 mtpt -73.41 -55.64 6.1 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.303 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.58 -62.18 1.81 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.284 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 32.0 m -47.76 -51.15 23.3 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.533 1.146 . . . . 0.0 110.394 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 41.3 t -43.65 -66.99 0.31 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 108.288 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 72.0 mtp180 -48.72 -52.46 23.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 110.349 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.6 mpt_? -45.65 -63.01 1.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 110.282 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 4.7 t-20 -62.44 -23.27 66.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 109.291 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 5.5 t -72.95 -24.84 60.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 108.293 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.2 ttpm? -68.15 -30.22 69.3 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.507 1.13 . . . . 0.0 109.296 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . 0.443 ' HD3' ' CG ' ' A' ' 50' ' ' GLU . 2.9 mmtp -91.74 -20.92 21.03 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -52.09 -57.52 9.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -163.09 51.74 0.17 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.337 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.7 m -154.78 32.96 0.4 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.14 . . . . 0.0 108.278 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.552 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 1.3 mt-10 -77.76 -48.8 2.17 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.127 . . . . 0.0 110.247 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.859 ' O ' HG23 ' A' ' 55' ' ' VAL . 18.3 Cg_endo -75.01 -31.59 6.06 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.496 1.787 . . . . 0.0 110.945 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 51.2 mt-30 -68.27 -54.33 18.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 110.329 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 27.6 t0 -52.84 -29.53 28.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.328 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 8.3 mttt -73.92 -61.11 1.96 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.274 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.859 HG23 ' O ' ' A' ' 51' ' ' PRO . 61.7 t -41.25 -44.67 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' CYS . . . . . 0.471 ' SG ' HD12 ' A' ' 20' ' ' LEU . 17.9 t -57.54 -67.1 0.36 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 108.291 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 7.2 t70 -43.24 -49.56 6.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.265 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.447 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -44.13 -41.0 5.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.278 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.438 ' N ' ' O ' ' A' ' 56' ' ' CYS . 35.8 t -56.86 -62.56 1.66 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 108.275 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 95.7 mtt180 -52.65 -23.08 5.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.293 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -86.03 -34.65 20.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 110.996 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 62' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 58' ' ' ALA . 0.0 OUTLIER -77.48 -54.23 6.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 109.306 -179.975 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 63' ' ' CYS . . . . . 0.45 ' O ' ' CB ' ' A' ' 67' ' ' CYS . 41.5 t -41.19 -38.17 1.05 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 108.363 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 32.3 t-80 -58.27 -59.46 5.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.434 1.083 . . . . 0.0 109.593 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 7.8 mttt -65.11 -51.71 59.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.266 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 66' ' ' ALA . . . . . 0.405 ' O ' ' N ' ' A' ' 70' ' ' ALA . . . -51.26 -59.49 4.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 67' ' ' CYS . . . . . 0.523 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 21.4 t -53.55 -45.25 69.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 108.275 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . 0.436 ' CZ ' ' HB3' ' A' ' 76' ' ' CYS . 0.6 OUTLIER -57.25 -45.25 84.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 110.32 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -76.61 -13.6 60.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.304 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.523 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -74.63 -67.04 0.67 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 0.0 109.342 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 10.6 m-80 -88.11 -68.24 0.77 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.122 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 72' ' ' CYS . . . . . 0.404 ' O ' ' HB2' ' A' ' 73' ' ' ALA . 61.7 m -58.81 169.19 1.03 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 108.33 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . 0.404 ' HB2' ' O ' ' A' ' 72' ' ' CYS . . . -179.53 -50.79 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.309 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.96 -42.79 18.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.557 1.16 . . . . 0.0 110.029 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 1.3 mp0 -62.02 -21.79 65.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 110.267 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 76' ' ' CYS . . . . . 0.436 ' HB3' ' CZ ' ' A' ' 68' ' ' ARG . 1.8 m -125.04 100.8 32.83 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 108.285 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -170.4 0.78 Allowed 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.444 1.76 . . . . 0.0 110.985 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -63.09 -60.11 3.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 109.313 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -70.45 -172.46 0.6 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.654 179.948 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 68.95 147.74 0.06 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 110.296 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . 0.446 ' H ' ' CD2' ' A' ' 81' ' ' HIS . 5.8 p80 -103.36 -44.54 5.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 109.597 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.411 ' CD ' ' HD2' ' A' ' 87' ' ' ARG . 0.0 OUTLIER -152.56 104.68 2.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 1.106 . . . . 0.0 109.314 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -93.73 166.56 12.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 110.027 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 4.0 t70 -70.46 -40.29 73.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 109.336 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 1.2 t -73.85 -19.05 60.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.451 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 89' ' ' CYS . 49.1 t -83.27 -69.72 0.61 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.135 . . . . 0.0 108.316 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . 0.476 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 16.2 mtp-105 -43.16 -28.75 0.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.292 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -74.03 -47.22 38.38 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 109.32 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 86' ' ' CYS . 1.7 t -58.8 -61.06 2.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.53 1.144 . . . . 0.0 108.267 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 90' ' ' MET . . . . . 0.447 ' O ' ' N ' ' A' ' 95' ' ' LYS . 2.4 ppp? -53.79 -21.69 7.91 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . 0.441 ' N ' ' HG3' ' A' ' 90' ' ' MET . 5.0 ttpt -53.1 -54.3 37.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.103 . . . . 0.0 109.33 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 3.3 m -97.97 -58.33 2.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 0.0 110.403 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -43.63 -56.32 3.8 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.112 . . . . 0.0 109.311 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 47.2 t -92.19 -109.24 0.1 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 108.281 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 90' ' ' MET . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.154 . . . . 0.0 109.254 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 43.2 t . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -95.47 21.61 7.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 1.055 ' SG ' ' SG ' ' A' ' 13' ' ' CYS . 0.7 OUTLIER 61.85 62.99 1.18 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 108.352 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 4.3 mtpt -89.25 -85.7 0.2 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.257 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -64.31 -10.92 44.5 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.548 1.155 . . . . 0.0 110.976 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.7 mm100 -89.34 -12.54 40.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 0.798 . . . . 0.0 110.33 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 1.055 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 60.8 m -113.44 68.51 0.68 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 108.319 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 3.2 m -115.55 -43.29 3.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.088 . . . . 0.0 110.394 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.586 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -75.55 -46.37 4.26 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.122 . . . . 0.0 110.397 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . 0.586 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.4 Cg_endo -74.96 -12.27 21.58 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.516 1.798 . . . . 0.0 111.014 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 85.1 m -124.27 19.49 8.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 108.327 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.485 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.0 OUTLIER -69.96 -56.07 7.83 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 110.313 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' PRO . . . . . 0.485 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -75.05 -22.58 14.57 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.486 1.782 . . . . 0.0 110.998 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.96 HD22 ' O ' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -75.29 -43.22 52.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.274 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 5.8 m -64.67 -42.97 95.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 0.0 110.411 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.28 -37.81 67.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.238 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.4 ' O ' ' SG ' ' A' ' 27' ' ' CYS . 0.1 OUTLIER -57.88 -68.86 0.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 108.32 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 3.1 mtpt -42.11 -50.19 4.76 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 109.301 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -52.66 -68.54 0.16 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 110.257 -179.952 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.81 -39.27 0.77 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 109.305 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . 0.429 ' O ' ' N ' ' A' ' 31' ' ' CYS . 16.0 m -64.91 -61.6 2.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 108.304 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -40.98 -48.66 3.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.314 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 43.1 mm-40 -61.17 -44.8 96.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.14 . . . . 0.0 110.267 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . 0.403 ' N ' ' O ' ' A' ' 27' ' ' CYS . 0.2 OUTLIER -91.96 24.85 3.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.56 1.163 . . . . 0.0 110.021 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 27' ' ' CYS . 56.4 m -159.1 42.57 0.23 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.151 . . . . 0.0 108.291 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -86.63 -57.57 2.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.311 179.947 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 42.8 p -67.05 -27.59 67.51 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 110.432 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -48.62 113.69 0.82 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 1.118 . . . . 0.0 109.99 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.29 -60.46 1.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 179.942 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -85.64 89.27 7.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 12.5 mtpt -68.77 -62.05 1.55 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.1 -54.43 3.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . 0.404 ' O ' ' C ' ' A' ' 40' ' ' CYS . 46.0 m -55.6 -59.54 4.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 110.392 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.404 ' C ' ' O ' ' A' ' 39' ' ' THR . 2.8 t -41.05 -53.74 2.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 108.241 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' ARG . . . . . 0.408 ' O ' ' N ' ' A' ' 44' ' ' CYS . 4.1 mtt180 -62.19 -57.62 10.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 110.297 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.4 -48.7 1.96 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 110.288 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 1.7 m-80 -71.07 -42.28 69.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.322 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' CYS . . . . . 0.596 ' O ' ' HB3' ' A' ' 47' ' ' ALA . 34.5 t -53.88 -33.54 56.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 108.324 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -62.74 -40.75 98.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.322 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 2.7 tppp? -75.56 -23.07 56.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.596 ' HB3' ' O ' ' A' ' 44' ' ' CYS . . . -48.37 -60.72 2.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 109.255 -179.947 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 15.4 t0 -165.47 53.95 0.11 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.562 1.164 . . . . 0.0 109.328 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 7.4 m -142.36 24.57 1.93 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.146 . . . . 0.0 108.278 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.568 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 8.4 mm-40 -67.12 -47.68 50.8 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 110.269 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.836 ' O ' HG23 ' A' ' 55' ' ' VAL . 18.3 Cg_endo -74.98 -22.95 14.31 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.422 1.748 . . . . 0.0 111.007 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 45.3 mt-30 -80.25 -58.87 2.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 110.281 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 3.2 t70 -51.98 -31.66 30.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . 0.429 ' C ' ' N ' ' A' ' 56' ' ' CYS . 7.3 mtpt -71.91 -67.12 0.56 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.425 1.078 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.836 HG23 ' O ' ' A' ' 51' ' ' PRO . 69.7 t -39.01 -31.42 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' CYS . . . . . 0.624 ' SG ' HD12 ' A' ' 20' ' ' LEU . 6.8 t -67.71 -65.66 0.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 0.0 108.303 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.418 ' C ' ' O ' ' A' ' 56' ' ' CYS . 53.6 t0 -39.29 -51.5 2.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -44.83 -52.11 8.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.638 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 40.7 t -49.34 -61.77 1.91 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 108.284 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 27.3 mtt180 -53.5 -39.44 64.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 110.265 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -65.28 -40.9 94.47 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.494 1.121 . . . . 0.0 110.974 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.14 -40.32 71.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 63' ' ' CYS . . . . . 0.543 ' HA ' ' HB3' ' A' ' 66' ' ' ALA . 0.5 OUTLIER -56.41 -45.12 80.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 108.289 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -44.37 -55.78 4.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.578 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 10.5 mttt -70.21 -39.23 75.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.473 1.108 . . . . 0.0 109.236 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 66' ' ' ALA . . . . . 0.543 ' HB3' ' HA ' ' A' ' 63' ' ' CYS . . . -53.82 -52.09 61.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.353 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 67' ' ' CYS . . . . . 0.578 ' HA ' ' HB3' ' A' ' 70' ' ' ALA . 48.6 t -58.07 -51.29 70.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 108.331 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -45.9 -35.08 4.29 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.446 1.091 . . . . 0.0 110.286 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -90.5 -26.13 19.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.578 ' HB3' ' HA ' ' A' ' 67' ' ' CYS . . . -78.92 -77.16 0.18 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.338 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -60.15 -73.36 0.09 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.553 1.158 . . . . 0.0 109.26 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 62.9 m -73.76 167.83 20.62 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.469 1.105 . . . . 0.0 108.266 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -172.67 -43.72 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.115 . . . . 0.0 109.26 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 8.2 t -88.95 -43.21 11.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.134 . . . . 0.0 109.996 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -57.51 -35.44 70.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 110.307 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 18.1 m -116.01 102.4 53.87 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 108.275 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -174.03 1.79 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.502 1.791 . . . . 0.0 111.037 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.78 -74.44 0.08 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.285 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . 0.436 ' O ' ' CB ' ' A' ' 80' ' ' GLU . 0.0 OUTLIER -61.85 -82.99 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.593 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . 0.436 ' CB ' ' O ' ' A' ' 79' ' ' HIS . 0.3 OUTLIER 81.95 147.83 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.275 179.983 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 56.7 m-70 -139.54 63.13 1.5 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.483 1.114 . . . . 0.0 109.573 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 57.11 57.24 4.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -77.9 131.55 37.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.153 . . . . 0.0 110.032 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 53.1 m-20 -58.63 -58.53 8.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.322 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 6.3 t -39.33 -44.94 1.37 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 110.393 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.418 ' C ' ' N ' ' A' ' 88' ' ' ALA . 51.9 t -64.36 -65.88 0.62 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 108.296 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 29.7 mtp85 -39.86 -30.05 0.08 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 110.321 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 88' ' ' ALA . . . . . 0.418 ' N ' ' C ' ' A' ' 86' ' ' CYS . . . -83.4 -59.11 2.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.271 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 17.3 t -42.39 -37.2 1.49 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 0.0 108.301 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 8.6 mtp -70.62 -62.73 1.28 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.999 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 10.0 tttt -51.48 -28.87 14.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.302 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 60.4 m -56.9 -57.99 10.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.414 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -126.33 -58.73 1.34 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.434 1.084 . . . . 0.0 109.313 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 29.2 m -70.3 71.24 0.43 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 108.321 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 6.1 tttt . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 -179.999 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.0 t . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 25.0 p-10 -122.71 151.43 41.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 109.345 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -79.85 56.81 2.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 108.252 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 1.4 tttp -98.1 -81.44 0.44 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.29 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -68.29 -7.63 52.45 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.496 1.122 . . . . 0.0 111.025 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.7 mm100 -95.17 -23.19 17.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 0.749 . . . . 0.0 110.265 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 87.1 m -101.7 71.71 1.33 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 108.317 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.8 m -112.68 -39.25 4.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.566 1.166 . . . . 0.0 110.43 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.591 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -75.75 -45.61 4.09 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 110.414 179.985 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . 0.591 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.01 -14.5 21.09 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.524 1.802 . . . . 0.0 111.01 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 80.8 m -121.78 20.28 10.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 108.298 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.478 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.0 OUTLIER -69.64 -56.16 8.28 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 110.308 -179.959 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' PRO . . . . . 0.478 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -74.99 -27.34 10.11 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.489 1.784 . . . . 0.0 110.995 179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.713 HD13 ' N ' ' A' ' 21' ' ' THR . 0.1 OUTLIER -68.6 -58.11 4.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.713 ' N ' HD13 ' A' ' 20' ' ' LEU . 10.8 m -52.33 -51.5 58.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 110.406 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.94 -40.35 43.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.302 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -65.91 -51.58 57.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 108.252 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -56.97 -46.26 82.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.407 1.067 . . . . 0.0 109.305 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -56.52 -68.1 0.25 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 110.271 -179.972 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.61 -38.37 0.6 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.526 1.141 . . . . 0.0 109.244 -179.962 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 89.3 m -68.43 -60.74 2.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 108.264 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -42.22 -51.85 4.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 18.2 mm-40 -52.24 -53.2 46.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.454 1.096 . . . . 0.0 110.276 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.15 -30.6 70.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.451 1.094 . . . . 0.0 110.012 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 73.8 m -97.12 46.09 1.04 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 108.285 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -69.48 -71.35 0.23 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 110.286 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 2.1 p -95.05 52.87 1.49 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.143 . . . . 0.0 110.43 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 2.4 p -99.78 125.39 45.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.034 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -53.11 -54.15 39.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 11.6 m-20 -104.75 61.1 0.7 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.284 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -42.15 -51.35 4.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.117 . . . . 0.0 109.293 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -43.76 -64.91 0.57 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.346 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 42.8 m -57.36 -51.4 69.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 110.407 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 51.4 t -43.23 -65.32 0.5 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 108.316 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' ARG . . . . . 0.414 ' O ' ' N ' ' A' ' 45' ' ' LYS . 34.1 mtp180 -54.6 -48.13 72.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 110.347 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -45.91 -50.71 14.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 110.355 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 4.0 t-20 -61.93 -45.56 93.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.152 . . . . 0.0 109.3 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' CYS . . . . . 0.418 ' O ' ' HB3' ' A' ' 47' ' ' ALA . 18.9 t -60.62 -31.88 71.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 108.296 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . 0.414 ' N ' ' O ' ' A' ' 41' ' ' ARG . 0.0 OUTLIER -64.96 -26.12 68.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -88.88 -22.02 23.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.31 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.418 ' HB3' ' O ' ' A' ' 44' ' ' CYS . . . -47.26 -61.01 2.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 179.947 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -164.95 42.03 0.08 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -136.62 26.87 3.08 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.534 1.146 . . . . 0.0 108.343 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.522 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.3 OUTLIER -78.02 -49.72 1.93 Allowed Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 0.0 110.283 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.545 ' O ' HG23 ' A' ' 55' ' ' VAL . 18.2 Cg_endo -75.05 -29.65 7.92 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.444 1.76 . . . . 0.0 111.014 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 51.9 mt-30 -69.74 -52.45 25.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 110.281 179.94 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -55.15 -27.04 42.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.294 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . 0.409 ' C ' ' N ' ' A' ' 56' ' ' CYS . 7.1 mttt -74.7 -64.32 1.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 0.0 109.304 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.545 HG23 ' O ' ' A' ' 51' ' ' PRO . 81.4 t -40.27 -32.27 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.265 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' CYS . . . . . 0.409 ' N ' ' C ' ' A' ' 54' ' ' LYS . 9.8 t -67.75 -58.65 4.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 108.277 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 58.1 t0 -42.67 -55.83 3.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 109.336 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.552 ' HB1' ' HE2' ' A' ' 62' ' ' LYS . . . -41.02 -55.46 2.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.276 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 43.0 t -48.32 -52.04 23.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 108.338 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 50.0 mtt180 -61.79 -36.81 82.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 110.259 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.9 ttp -68.44 -42.13 79.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 110.97 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 62' ' ' LYS . . . . . 0.552 ' HE2' ' HB1' ' A' ' 58' ' ' ALA . 0.0 OUTLIER -71.32 -42.8 68.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.455 1.097 . . . . 0.0 109.283 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 63' ' ' CYS . . . . . 0.611 ' O ' ' HB3' ' A' ' 66' ' ' ALA . 0.5 OUTLIER -52.81 -58.89 5.4 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.108 . . . . 0.0 108.294 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . 0.401 ' CD2' ' HB3' ' A' ' 94' ' ' CYS . 2.5 t-80 -39.97 -66.77 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.589 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.72 -34.49 52.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.264 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 66' ' ' ALA . . . . . 0.611 ' HB3' ' O ' ' A' ' 63' ' ' CYS . . . -63.99 -51.67 63.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 67' ' ' CYS . . . . . 0.428 ' HA ' ' HB3' ' A' ' 70' ' ' ALA . 0.4 OUTLIER -53.87 -42.07 68.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 108.311 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . 0.401 ' O ' ' C ' ' A' ' 72' ' ' CYS . 3.3 tmm_? -56.94 -47.73 79.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 110.286 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -81.39 3.67 23.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.299 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.428 ' HB3' ' HA ' ' A' ' 67' ' ' CYS . . . -101.88 -57.58 2.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 109.302 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 26.3 m-80 -96.77 -57.82 2.2 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 0.0 109.366 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 72' ' ' CYS . . . . . 0.401 ' C ' ' O ' ' A' ' 68' ' ' ARG . 22.1 m -72.88 61.02 0.54 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 108.296 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -86.21 -44.75 11.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 109.332 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 75' ' ' GLU . 4.0 m -69.86 -57.59 4.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 110.016 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 75' ' ' GLU . . . . . 0.4 ' C ' ' O ' ' A' ' 74' ' ' SER . 22.8 mp0 -38.0 -75.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.161 . . . . 0.0 110.319 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -59.38 110.45 2.73 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 108.289 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -79.22 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.541 1.811 . . . . 0.0 110.997 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -163.65 147.84 10.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 109.333 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 43.68 81.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.611 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -174.41 83.31 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 110.306 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . 0.458 ' CD2' ' H ' ' A' ' 81' ' ' HIS . 14.5 m-70 -42.44 -53.16 4.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.613 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 8.0 mtmt -129.22 123.56 32.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.163 . . . . 0.0 109.33 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -118.11 144.82 45.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.03 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 32.8 t0 -48.74 -63.86 0.97 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 0.0 109.264 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 85' ' ' THR . . . . . 0.465 ' CG2' ' N ' ' A' ' 86' ' ' CYS . 8.0 t -58.26 -50.91 71.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 110.415 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . 0.465 ' N ' ' CG2' ' A' ' 85' ' ' THR . 1.8 t -49.41 -65.64 0.53 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 108.272 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 20.2 mtp180 -38.56 -49.48 1.52 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 110.288 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 88' ' ' ALA . . . . . 0.453 ' HB3' ' O ' ' A' ' 85' ' ' THR . . . -53.42 -49.16 67.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . 0.437 ' N ' ' O ' ' A' ' 86' ' ' CYS . 6.2 t -61.95 -56.36 20.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 108.288 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 59.7 mtp -52.91 -25.22 11.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 110.998 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 9.2 tttt -50.79 -51.34 51.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.326 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 4.1 m -103.24 -58.5 1.86 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.339 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 10.4 m-80 -40.42 -46.76 2.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 94' ' ' CYS . . . . . 0.401 ' HB3' ' CD2' ' A' ' 64' ' ' HIS . 77.9 m -110.64 77.07 1.02 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 0.0 108.31 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 4.4 tttt . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.425 1.078 . . . . 0.0 109.268 179.991 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 74.0 t . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.292 -0.632 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 20.6 m-20 49.82 -176.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 6.5 m -153.1 -47.98 0.1 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 108.283 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.66 -45.69 39.07 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -72.07 -46.26 36.76 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.455 1.097 . . . . 0.0 111.027 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.406 ' O ' ' SG ' ' A' ' 13' ' ' CYS . 9.9 mm-40 -72.63 57.93 0.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 0.747 . . . . 0.0 110.316 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 0.406 ' SG ' ' O ' ' A' ' 12' ' ' GLN . 44.7 m -160.43 63.61 0.32 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 108.269 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.445 ' O ' ' N ' ' A' ' 18' ' ' GLU . 2.0 m -110.11 -49.7 3.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 110.422 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.585 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -60.68 -46.37 97.11 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 110.405 179.963 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . 0.585 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -74.99 -16.01 20.46 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.52 1.8 . . . . 0.0 111.01 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 60.2 m -119.91 28.74 7.92 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 108.29 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.506 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.4 OUTLIER -74.7 -57.19 2.02 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 110.291 179.97 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' PRO . . . . . 0.506 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -75.01 -34.49 3.77 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.475 1.776 . . . . 0.0 111.014 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.863 HD22 ' O ' ' A' ' 20' ' ' LEU . 0.1 OUTLIER -61.18 -53.2 59.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.269 -179.998 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 13.0 m -59.0 -56.89 16.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.366 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.69 -37.95 30.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 109.264 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 9.8 t -60.97 -56.62 18.98 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.511 1.132 . . . . 0.0 108.312 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 26.6 mtpt -53.99 -49.18 69.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 109.301 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -52.92 -66.9 0.3 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.295 179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.54 -44.59 1.46 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 109.298 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 1.7 m -59.63 -56.11 25.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.443 1.09 . . . . 0.0 108.273 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -40.57 -52.3 2.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.31 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 39.4 mm-40 -55.44 -45.43 76.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.334 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -72.67 -11.34 60.59 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.084 . . . . 0.0 110.023 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 87.5 m -120.41 54.21 1.06 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 108.289 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -103.08 -55.89 2.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.434 1.084 . . . . 0.0 110.256 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 74.8 p -70.72 -24.74 62.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.373 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.27 135.53 32.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.509 1.131 . . . . 0.0 110.015 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -53.79 -61.0 2.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.097 . . . . 0.0 109.291 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -93.66 88.12 5.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 109.298 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 mppt? -63.29 -58.34 7.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.54 -69.61 0.13 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 30.7 m -45.84 -53.62 9.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 110.371 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.441 ' O ' ' N ' ' A' ' 44' ' ' CYS . 33.3 t -47.1 -66.11 0.46 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.135 . . . . 0.0 108.298 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' ARG . . . . . 0.444 ' O ' ' N ' ' A' ' 45' ' ' LYS . 17.9 mtm180 -48.96 -53.68 18.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 110.293 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -46.9 -53.04 13.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 110.25 -179.938 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . 0.702 ' O ' ' HB2' ' A' ' 47' ' ' ALA . 5.6 m-20 -71.46 -22.77 61.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' CYS . . . . . 0.441 ' N ' ' O ' ' A' ' 40' ' ' CYS . 2.9 t -77.38 -22.66 51.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 108.304 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . 0.502 ' CE ' ' OD2' ' A' ' 53' ' ' ASP . 0.0 OUTLIER -75.17 -51.08 14.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 179.982 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -80.17 -6.25 57.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.702 ' HB2' ' O ' ' A' ' 43' ' ' ASN . . . -65.1 -62.14 1.72 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 44.2 t0 -121.79 -32.55 3.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.105 . . . . 0.0 109.305 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.417 ' O ' ' HB2' ' A' ' 53' ' ' ASP . 1.6 m -80.73 53.03 1.81 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.515 1.135 . . . . 0.0 108.293 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.469 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.2 OUTLIER -83.06 -53.81 0.58 Allowed Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 110.331 179.959 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.469 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.97 -33.78 4.36 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.511 1.795 . . . . 0.0 111.033 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 62.0 mt-30 -64.66 -52.03 59.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.305 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . 0.502 ' OD2' ' CE ' ' A' ' 45' ' ' LYS . 14.2 t70 -53.26 -31.56 44.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . 0.408 ' O ' ' C ' ' A' ' 55' ' ' VAL . 19.0 mttt -71.6 -62.58 1.36 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.263 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.729 ' O ' ' HB3' ' A' ' 58' ' ' ALA . 55.8 t -39.98 -57.77 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.311 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 56' ' ' CYS . . . . . 0.645 ' SG ' HD12 ' A' ' 20' ' ' LEU . 48.6 t -41.67 -62.47 0.88 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 108.272 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 20.7 t0 -42.97 -47.67 5.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.729 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -42.41 -57.75 2.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.28 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 44.3 t -43.64 -52.49 6.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 108.288 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 95.6 mtt180 -60.42 -35.26 75.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.269 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.451 ' N ' ' O ' ' A' ' 58' ' ' ALA . 1.2 ttp -71.7 -43.5 65.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 110.975 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.54 -53.17 14.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 63' ' ' CYS . . . . . 0.411 ' HA ' ' HB3' ' A' ' 66' ' ' ALA . 17.1 t -49.55 -54.99 15.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.469 1.106 . . . . 0.0 108.286 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 13.0 t-80 -39.88 -56.3 1.82 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.133 . . . . 0.0 109.597 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.01 -48.84 67.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 66' ' ' ALA . . . . . 0.411 ' HB3' ' HA ' ' A' ' 63' ' ' CYS . . . -46.89 -59.35 3.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.153 . . . . 0.0 109.298 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 67' ' ' CYS . . . . . 0.416 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 6.4 t -57.28 -46.73 82.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 108.337 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.0 -44.94 67.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.097 . . . . 0.0 110.308 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -78.48 -18.4 54.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.309 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.416 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -72.34 -72.16 0.25 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 8.8 m-80 -78.3 -69.09 0.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 109.281 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 72' ' ' CYS . . . . . 0.593 ' O ' ' HB2' ' A' ' 73' ' ' ALA . 8.4 m -65.66 -178.6 0.57 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 108.271 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . 0.593 ' HB2' ' O ' ' A' ' 72' ' ' CYS . . . 170.68 -49.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.7 t -83.58 -39.24 20.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.981 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -54.41 -24.29 19.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 110.266 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -105.93 104.79 50.86 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 108.316 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 177.81 8.08 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.49 1.784 . . . . 0.0 110.983 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . 0.432 ' O ' ' CB ' ' A' ' 79' ' ' HIS . 39.6 tptt -71.81 142.13 49.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 109.26 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . 0.432 ' CB ' ' O ' ' A' ' 78' ' ' LYS . 0.1 OUTLIER 82.09 -53.38 0.23 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.598 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 2.9 mp0 -74.45 164.88 26.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 110.269 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 6.4 p80 -156.54 -49.04 0.07 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.473 1.108 . . . . 0.0 109.638 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.9 mtmt -85.23 53.95 2.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -88.14 137.55 32.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.135 . . . . 0.0 109.993 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 27.6 m-20 -55.47 -42.67 74.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -63.7 -18.43 64.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 110.413 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 2.7 t -94.65 -43.44 8.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 108.294 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 43.1 mtp180 -59.73 -33.86 72.19 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.15 . . . . 0.0 110.303 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -72.12 -32.71 67.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 109.294 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 3.7 t -72.63 -58.72 3.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 108.31 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 90' ' ' MET . . . . . 0.446 ' HG3' ' N ' ' A' ' 91' ' ' LYS . 2.5 ppp? -57.42 -24.24 54.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 111.007 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . 0.446 ' N ' ' HG3' ' A' ' 90' ' ' MET . 6.6 ttpt -80.84 -7.05 59.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.324 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 30.5 m -89.07 -43.1 11.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 110.43 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 93' ' ' ASN . . . . . 0.407 ' O ' ' N ' ' A' ' 95' ' ' LYS . 0.2 OUTLIER -115.6 -55.07 2.47 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.45 1.094 . . . . 0.0 109.305 179.974 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 94' ' ' CYS . . . . . 0.428 ' C ' ' O ' ' A' ' 90' ' ' MET . 60.2 m -69.76 65.36 0.22 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.563 1.164 . . . . 0.0 108.304 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . 0.407 ' N ' ' O ' ' A' ' 93' ' ' ASN . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.4 ' O ' ' CB ' ' A' ' 8' ' ' ASP . 76.8 t . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' ASP . . . . . 0.4 ' CB ' ' O ' ' A' ' 7' ' ' VAL . 6.4 m-20 75.22 121.08 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.94 ' SG ' ' SG ' ' A' ' 13' ' ' CYS . 0.1 OUTLIER -78.08 68.42 4.11 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.15 . . . . 0.0 108.317 179.986 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -97.25 -77.59 0.49 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.27 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -71.51 -3.97 55.75 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.561 1.163 . . . . 0.0 111.02 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 3.2 mm100 -96.83 -25.18 15.56 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.448 0.734 . . . . 0.0 110.272 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 0.94 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 50.1 m -105.03 64.03 0.71 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 108.303 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.439 ' O ' ' N ' ' A' ' 18' ' ' GLU . 2.7 m -96.13 -41.93 8.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 110.414 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.596 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -63.36 -45.49 84.44 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 110.421 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . 0.596 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.03 -23.96 13.23 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.525 1.803 . . . . 0.0 111.012 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' CYS . . . . . 0.511 ' HB3' HD23 ' A' ' 20' ' ' LEU . 4.9 m -114.72 30.77 7.1 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.485 1.116 . . . . 0.0 108.336 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.523 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.3 OUTLIER -77.69 -50.03 2.04 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.381 1.051 . . . . 0.0 110.32 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' PRO . . . . . 0.523 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.99 -37.9 1.83 Allowed 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.476 1.777 . . . . 0.0 110.951 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.61 HD13 ' HA ' ' A' ' 53' ' ' ASP . 2.0 tp -56.52 -59.24 5.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.271 -179.915 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 2.3 m -50.84 -49.87 57.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 110.355 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.08 -28.28 57.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.289 -179.922 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -68.78 -63.07 1.13 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 108.302 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -49.63 -47.96 49.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 109.293 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.407 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -52.57 -68.32 0.18 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 110.284 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.4 OUTLIER -39.69 -40.09 0.87 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 39.6 m -66.0 -58.15 6.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.563 1.165 . . . . 0.0 108.297 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -41.38 -52.5 3.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 -179.943 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 23.2 mm-40 -51.37 -56.72 11.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.339 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.16 -25.02 67.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 110.006 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 57.1 m -106.97 51.74 0.73 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 108.276 -179.932 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -77.15 -44.75 29.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 44.5 p -132.3 66.33 1.56 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.417 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -110.88 150.53 29.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 109.958 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.97 -69.38 0.14 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.271 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -108.17 91.29 3.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 109.334 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.15 -46.27 75.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.273 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.433 ' HG3' ' CD ' ' A' ' 42' ' ' ARG . 0.1 OUTLIER -54.37 -63.99 0.97 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.087 . . . . 0.0 109.332 -179.974 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 14.9 m -51.16 -47.25 62.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.404 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 7.8 t -46.99 -64.76 0.69 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 108.266 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' ARG . . . . . 0.403 ' O ' ' N ' ' A' ' 44' ' ' CYS . 75.8 mtp180 -59.32 -52.95 63.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 110.309 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.433 ' CD ' ' HG3' ' A' ' 38' ' ' LYS . 0.1 OUTLIER -42.78 -61.7 1.19 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.11 . . . . 0.0 110.302 179.98 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 7.5 t-20 -57.53 -29.81 64.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.286 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' CYS . . . . . 0.456 ' HA ' ' CB ' ' A' ' 47' ' ' ALA . 4.7 t -68.32 -23.67 64.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 108.293 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 3.8 ttpm? -64.24 -40.09 95.31 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 109.335 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 4.9 mttt -92.02 -13.23 31.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.456 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -58.4 -58.18 9.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.283 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.9 t70 -158.07 44.16 0.31 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.7 m -143.84 20.18 1.81 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 108.346 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.539 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.7 OUTLIER -68.33 -49.67 31.62 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 110.3 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.539 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -75.03 -38.22 1.67 Allowed 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.51 1.795 . . . . 0.0 111.001 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 78.2 mt-30 -60.57 -46.37 90.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.299 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . 0.61 ' HA ' HD13 ' A' ' 20' ' ' LEU . 37.7 t0 -61.3 -36.11 79.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.143 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . 0.42 ' C ' ' N ' ' A' ' 56' ' ' CYS . 7.6 mtpp -63.42 -60.81 2.88 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.13 . . . . 0.0 109.289 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 78.1 t -43.8 -27.73 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 56' ' ' CYS . . . . . 0.587 ' HB3' HD22 ' A' ' 20' ' ' LEU . 44.3 t -87.09 -59.88 2.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 0.0 108.297 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.409 ' C ' ' O ' ' A' ' 56' ' ' CYS . 0.3 OUTLIER -39.99 -33.43 0.21 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.554 1.159 . . . . 0.0 109.266 -179.97 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.464 ' O ' ' N ' ' A' ' 61' ' ' MET . . . -66.3 -55.34 16.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.295 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.42 ' N ' ' O ' ' A' ' 56' ' ' CYS . 13.5 t -51.31 -27.9 10.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 108.284 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 15.6 mtp180 -82.14 -26.77 33.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.523 1.14 . . . . 0.0 110.362 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . 0.464 ' N ' ' O ' ' A' ' 58' ' ' ALA . 0.0 OUTLIER -83.35 -12.08 56.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.52 1.137 . . . . 0.0 110.97 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 55.9 mttt -96.56 -59.74 1.76 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 63' ' ' CYS . . . . . 0.478 ' HA ' ' HB3' ' A' ' 66' ' ' ALA . 0.0 OUTLIER -46.14 -40.95 11.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 108.308 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . 0.449 ' NE2' ' C ' ' A' ' 95' ' ' LYS . 0.0 OUTLIER -48.96 -62.1 1.71 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.603 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.16 -36.83 84.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 66' ' ' ALA . . . . . 0.478 ' HB3' ' HA ' ' A' ' 63' ' ' CYS . . . -56.65 -59.75 4.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.284 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 67' ' ' CYS . . . . . 0.532 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 34.4 t -49.09 -45.9 43.93 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 108.308 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -57.21 -46.67 82.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 110.313 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -81.81 4.03 23.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 109.283 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.532 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -92.09 -70.76 0.68 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.094 . . . . 0.0 109.239 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 71' ' ' ASN . . . . . 0.432 ' O ' ' N ' ' A' ' 73' ' ' ALA . 8.9 m-80 -89.95 -55.1 3.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.559 1.162 . . . . 0.0 109.271 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 78.1 m -71.04 62.05 0.29 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.454 1.097 . . . . 0.0 108.29 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . 0.432 ' N ' ' O ' ' A' ' 71' ' ' ASN . . . -88.43 -31.34 18.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 1.152 . . . . 0.0 109.316 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -93.85 -50.46 5.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.011 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 12.1 mp0 -47.77 -25.64 1.32 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.107 . . . . 0.0 110.259 -179.945 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 23.0 m -116.9 100.93 53.62 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 108.34 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 166.15 29.86 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.485 1.782 . . . . 0.0 111.027 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.34 56.8 2.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -169.42 38.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.587 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -155.13 -177.32 6.45 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.566 1.166 . . . . 0.0 110.313 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 2.6 p80 -119.04 -48.71 2.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 109.622 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -158.02 79.44 0.84 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.29 179.928 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -69.74 154.41 42.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.002 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 23.2 t0 -57.44 -64.25 0.96 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.307 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 1.5 t -48.39 -31.12 5.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 110.41 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 49.2 t -72.15 -62.85 1.28 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.1 . . . . 0.0 108.286 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 50.1 mtp180 -44.92 -39.66 5.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -71.7 -53.86 12.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.094 . . . . 0.0 109.333 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 46.8 t -44.11 -41.16 5.42 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 1.136 . . . . 0.0 108.312 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 35.9 mtp -71.31 -60.79 2.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.979 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 11.0 ttmt -51.18 -25.41 5.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 99.6 m -66.54 -58.4 5.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 110.375 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 93' ' ' ASN . . . . . 0.449 ' O ' ' N ' ' A' ' 95' ' ' LYS . 6.9 m-80 -124.3 -64.55 1.11 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 109.358 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 94' ' ' CYS . . . . . 0.402 ' O ' ' C ' ' A' ' 95' ' ' LYS . 74.8 m -68.44 71.77 0.2 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 108.298 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . 0.449 ' C ' ' NE2' ' A' ' 64' ' ' HIS . 2.0 tmtt? . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.296 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 15.9 t . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 15.4 p-10 -101.39 165.63 11.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 52.9 m -135.22 -48.59 0.72 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 108.321 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 5.1 mttt -51.33 -56.0 15.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.283 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -66.67 -54.57 21.71 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.47 1.106 . . . . 0.0 111.023 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -44.02 -39.3 4.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 0.794 . . . . 0.0 110.271 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 1.233 ' SG ' ' SG ' ' A' ' 59' ' ' CYS . 6.5 t -75.86 77.25 2.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 108.265 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.423 ' O ' ' CB ' ' A' ' 18' ' ' GLU . 3.4 m -115.86 -43.88 2.97 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.094 . . . . 0.0 110.356 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.605 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -73.41 -45.38 7.66 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 110.439 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . 0.605 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.01 -26.58 10.76 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.49 1.784 . . . . 0.0 111.024 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' CYS . . . . . 0.572 ' HB3' HD23 ' A' ' 20' ' ' LEU . 39.2 m -108.94 20.62 18.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 108.318 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.538 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.6 OUTLIER -72.94 -49.14 7.7 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.327 179.937 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' PRO . . . . . 0.538 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -74.94 -3.75 14.38 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.518 1.799 . . . . 0.0 110.982 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.697 HD22 ' HB2' ' A' ' 56' ' ' CYS . 2.9 tp -93.74 -63.18 1.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 109.317 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 3.5 m -46.73 -53.74 11.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.095 . . . . 0.0 110.378 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.75 -36.36 36.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.401 ' SG ' ' OE1' ' A' ' 52' ' ' GLN . 1.8 t -63.6 -59.75 4.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 108.295 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.86 -47.86 70.59 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.584 1.178 . . . . 0.0 109.301 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.404 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -55.17 -68.47 0.19 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.468 1.105 . . . . 0.0 110.267 -179.972 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.85 -46.46 1.98 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 109.302 -179.954 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . 0.4 ' O ' ' N ' ' A' ' 31' ' ' CYS . 92.9 m -64.1 -52.23 60.21 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.462 1.101 . . . . 0.0 108.276 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -44.2 -49.47 9.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.331 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 35.8 mm-40 -54.29 -57.81 9.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 110.295 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.82 -20.36 63.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.05 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.4 ' N ' ' O ' ' A' ' 27' ' ' CYS . 69.7 m -107.89 51.08 0.75 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.098 . . . . 0.0 108.292 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -92.05 -56.85 2.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 110.318 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 76.5 p -74.07 -26.79 60.57 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.487 1.117 . . . . 0.0 110.397 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.1 m -48.76 115.91 1.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 109.993 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -46.34 -67.67 0.26 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 109.34 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -75.44 80.36 2.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 109.311 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.5 mtmt -63.25 -58.69 6.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.25 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.3 tttp -42.24 -60.44 1.46 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 15.9 m -47.38 -47.05 26.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.423 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 2.0 t -62.6 -51.67 66.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 0.0 108.334 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 27.1 mtm180 -53.24 -29.68 33.99 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.333 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.0 -52.97 7.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 110.302 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -47.92 -34.94 9.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 109.283 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' CYS . . . . . 0.644 ' SG ' ' SG ' ' A' ' 49' ' ' CYS . 46.1 t -50.3 -44.35 53.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.094 . . . . 0.0 108.263 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 9.9 tttt -50.0 -31.19 12.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.449 1.093 . . . . 0.0 109.279 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 3.7 mmtp -92.96 -25.63 17.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.149 . . . . 0.0 109.273 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -53.98 -59.61 4.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 12.0 t0 -179.34 54.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . 0.644 ' SG ' ' SG ' ' A' ' 44' ' ' CYS . 1.6 m -142.83 20.32 1.98 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 108.333 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.533 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.7 OUTLIER -70.04 -49.94 17.71 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 110.302 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.533 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.98 -26.42 10.97 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.523 1.802 . . . . 0.0 110.998 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 52' ' ' GLN . . . . . 0.403 ' CD ' ' O ' ' A' ' 19' ' ' PRO . 79.5 mt-30 -73.85 -49.37 25.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . 0.458 ' HA ' HD13 ' A' ' 20' ' ' LEU . 6.3 t70 -61.65 -43.11 99.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.145 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 57' ' ' ASP . 15.7 mtpt -53.51 -53.29 53.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.299 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 6.8 t -50.86 -30.39 8.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.44 1.087 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 56' ' ' CYS . . . . . 0.697 ' HB2' HD22 ' A' ' 20' ' ' LEU . 5.4 t -71.9 -35.1 69.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 108.308 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.449 ' N ' ' O ' ' A' ' 54' ' ' LYS . 52.1 t0 -61.59 -53.62 53.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 0.0 109.312 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -57.19 -27.71 62.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 1.233 ' SG ' ' SG ' ' A' ' 13' ' ' CYS . 15.7 t -72.48 -57.3 4.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 108.304 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 5.1 mtt85 -60.12 -24.84 64.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 110.267 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -78.45 -49.96 12.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 110.974 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.47 -54.51 27.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.321 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 63' ' ' CYS . . . . . 0.505 ' O ' ' HB3' ' A' ' 66' ' ' ALA . 42.0 t -42.26 -59.7 1.72 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 0.0 108.272 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.3 t-160 -42.51 -69.12 0.15 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 1.146 . . . . 0.0 109.635 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 5.2 mttp -49.24 -40.85 35.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.301 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 66' ' ' ALA . . . . . 0.505 ' HB3' ' O ' ' A' ' 63' ' ' CYS . . . -59.22 -44.93 92.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.298 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 67' ' ' CYS . . . . . 0.424 ' O ' ' N ' ' A' ' 71' ' ' ASN . 0.8 OUTLIER -67.75 -44.98 76.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 108.287 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . 0.471 ' HB2' ' CE ' ' A' ' 90' ' ' MET . 2.6 ttt180 -53.84 -60.41 3.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.293 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -61.25 -39.34 89.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 109.349 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . 0.469 ' CB ' ' O ' ' A' ' 66' ' ' ALA . . . -66.94 -86.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 0.0 109.32 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 71' ' ' ASN . . . . . 0.424 ' N ' ' O ' ' A' ' 67' ' ' CYS . 0.5 OUTLIER -43.09 -69.19 0.14 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 179.976 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 72' ' ' CYS . . . . . 0.452 ' SG ' ' N ' ' A' ' 90' ' ' MET . 39.5 m -79.02 79.48 5.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 108.297 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -95.2 -51.27 4.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.1 m -97.63 33.88 1.96 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 0.0 109.998 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 75' ' ' GLU . . . . . 0.472 ' O ' ' CG2' ' A' ' 85' ' ' THR . 4.2 mm-40 -123.77 -39.8 2.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.137 . . . . 0.0 110.318 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.8 m -98.67 109.28 52.58 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 108.27 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -163.04 0.17 Allowed 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.484 1.781 . . . . 0.0 110.985 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.96 159.83 15.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.321 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 47.53 63.61 1.92 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 109.595 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -153.14 154.44 34.8 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.537 1.148 . . . . 0.0 110.311 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 16.8 m-70 -100.43 78.51 2.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.597 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 3.2 mtmp? 44.69 88.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.292 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 88.3 p -64.18 164.45 10.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 109.997 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 1.8 p-10 -64.33 -48.9 73.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 109.259 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 85' ' ' THR . . . . . 0.472 ' CG2' ' O ' ' A' ' 75' ' ' GLU . 1.1 t -53.47 -39.83 64.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.358 -179.931 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 52.1 t -65.92 -65.76 0.64 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 108.316 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 31.6 mtp180 -51.76 -27.8 13.29 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.488 1.117 . . . . 0.0 110.325 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 88' ' ' ALA . . . . . 0.434 ' O ' ' CB ' ' A' ' 91' ' ' LYS . . . -77.59 -43.76 30.62 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -59.24 -60.58 3.63 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.55 1.156 . . . . 0.0 108.277 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 90' ' ' MET . . . . . 0.471 ' CE ' ' HB2' ' A' ' 68' ' ' ARG . 73.4 mtp -46.7 -25.89 0.82 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.537 1.148 . . . . 0.0 110.97 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . 0.434 ' CB ' ' O ' ' A' ' 88' ' ' ALA . 5.8 tttt -48.68 -61.28 2.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 26.0 m -97.99 -15.62 20.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 110.361 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 66.4 m-80 -102.1 31.41 3.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.307 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER 176.65 95.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.143 . . . . 0.0 108.31 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.441 HG12 ' H ' ' A' ' 9' ' ' CYS . 36.9 t . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 18.4 t0 -159.87 36.28 0.18 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.501 1.126 . . . . 0.0 109.257 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' CYS . . . . . 0.881 ' SG ' ' SG ' ' A' ' 59' ' ' CYS . 0.5 OUTLIER 45.95 41.15 7.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 108.279 179.97 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 0.468 ' CG ' ' N ' ' A' ' 11' ' ' GLY . 4.5 pttp -82.02 -50.26 9.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.348 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . 0.468 ' N ' ' CG ' ' A' ' 10' ' ' LYS . . . -93.86 0.62 67.36 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.464 1.103 . . . . 0.0 110.998 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -108.34 1.41 21.82 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.43 0.723 . . . . 0.0 110.286 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 0.663 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 56.3 m -116.02 65.38 0.7 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 108.293 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.7 m -115.92 -47.27 2.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 110.438 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.579 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -75.3 -46.82 4.49 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 110.377 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' PRO . . . . . 0.579 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -74.97 -8.28 19.96 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.486 1.782 . . . . 0.0 111.001 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 87.9 m -127.76 14.46 6.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 108.262 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.455 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.0 OUTLIER -66.51 -54.47 23.7 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 110.268 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' PRO . . . . . 0.455 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -74.98 -32.1 5.68 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.466 1.772 . . . . 0.0 111.036 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.743 ' C ' HD22 ' A' ' 20' ' ' LEU . 0.0 OUTLIER -63.92 -59.55 4.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.646 ' N ' HD13 ' A' ' 20' ' ' LEU . 12.4 m -50.99 -51.25 54.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 110.355 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.85 -38.07 33.59 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 109.312 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -66.53 -52.5 45.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 108.311 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -57.57 -46.38 84.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 109.317 179.946 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -56.11 -66.98 0.34 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.457 1.098 . . . . 0.0 110.282 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 8.6 tmtt? -39.51 -38.74 0.62 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.277 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 71.1 m -68.72 -59.92 2.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 0.0 108.29 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -42.01 -47.83 4.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 44.3 mm-40 -56.75 -54.08 50.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 110.338 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -64.87 -19.21 65.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.994 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.491 ' O ' ' CD ' ' A' ' 37' ' ' LYS . 98.0 m -118.53 59.4 0.81 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 108.284 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -95.88 -59.83 1.77 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 110.293 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 10.6 t -77.71 -7.41 56.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.397 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.13 115.02 4.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.967 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.75 -67.92 0.22 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 109.268 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -81.52 83.42 7.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . 0.491 ' CD ' ' O ' ' A' ' 31' ' ' CYS . 14.9 mtmm -68.48 -52.39 32.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -44.94 -51.63 9.56 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 99.3 m -68.21 -58.15 4.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.582 1.176 . . . . 0.0 110.386 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 16.8 t -41.7 -55.15 3.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.466 1.104 . . . . 0.0 108.299 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' ARG . . . . . 0.434 ' O ' ' N ' ' A' ' 44' ' ' CYS . 60.6 mtm180 -59.19 -54.28 48.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.095 . . . . 0.0 110.305 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.409 ' O ' ' N ' ' A' ' 45' ' ' LYS . 0.0 OUTLIER -43.07 -58.87 2.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.097 . . . . 0.0 110.303 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 3.4 t-20 -52.81 -32.67 45.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.317 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' CYS . . . . . 0.434 ' N ' ' O ' ' A' ' 41' ' ' ARG . 10.9 t -76.21 -29.0 57.44 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.488 1.118 . . . . 0.0 108.333 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . 0.409 ' N ' ' O ' ' A' ' 42' ' ' ARG . 0.0 OUTLIER -66.93 -29.73 69.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.321 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . 0.463 ' HD2' ' CG ' ' A' ' 50' ' ' GLU . 2.7 mmmm -90.95 -14.02 32.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.408 ' HB3' ' O ' ' A' ' 44' ' ' CYS . . . -58.07 -60.59 3.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 5.8 t70 -159.1 51.35 0.37 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.274 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -150.67 31.51 0.64 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 108.331 179.932 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 50' ' ' GLU . . . . . 0.549 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.1 OUTLIER -78.29 -48.97 1.9 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.303 -179.979 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 51' ' ' PRO . . . . . 0.705 ' O ' HG23 ' A' ' 55' ' ' VAL . 18.5 Cg_endo -74.94 -24.38 13.01 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.512 1.796 . . . . 0.0 111.014 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 34.6 mt-30 -76.53 -55.79 5.21 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 110.292 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.5 t70 -53.07 -29.95 33.27 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 57' ' ' ASP . 2.1 mttm -71.63 -64.37 0.94 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.155 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 55' ' ' VAL . . . . . 0.705 HG23 ' O ' ' A' ' 51' ' ' PRO . 76.4 t -40.9 -33.73 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 109.304 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 56' ' ' CYS . . . . . 0.725 ' SG ' HD12 ' A' ' 20' ' ' LEU . 1.2 t -59.85 -54.92 40.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 108.322 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 57' ' ' ASP . . . . . 0.445 ' N ' ' O ' ' A' ' 54' ' ' LYS . 5.3 t0 -50.78 -42.93 58.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.443 1.09 . . . . 0.0 109.339 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 58' ' ' ALA . . . . . 0.473 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -51.29 -47.71 62.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.288 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 59' ' ' CYS . . . . . 0.881 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 16.2 t -54.08 -56.75 15.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.133 . . . . 0.0 108.325 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 97.0 mtt180 -59.34 -34.7 72.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 110.342 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 2.3 ttp -64.37 -49.51 71.34 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 0.0 111.017 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.77 -41.97 95.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 63' ' ' CYS . . . . . 0.504 ' O ' ' CB ' ' A' ' 67' ' ' CYS . 1.1 m -60.22 -27.14 66.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 108.3 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -63.05 -44.07 96.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.655 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.55 -34.4 21.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.082 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 66' ' ' ALA . . . . . 0.477 ' HB3' ' HA ' ' A' ' 63' ' ' CYS . . . -70.02 -27.84 65.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 67' ' ' CYS . . . . . 0.504 ' CB ' ' O ' ' A' ' 63' ' ' CYS . 52.6 t -85.03 -16.45 40.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 108.331 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.48 -34.13 54.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 110.289 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -88.8 -23.01 22.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.359 179.937 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -76.08 -87.86 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.297 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -53.54 -71.35 0.07 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 86.5 m -72.07 157.69 37.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 108.273 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -172.51 -51.01 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.31 -37.68 60.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.115 . . . . 0.0 109.977 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 3.1 mp0 -65.97 -33.79 76.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.335 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -111.14 102.75 53.7 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.487 1.117 . . . . 0.0 108.294 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 -172.99 1.4 Allowed 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.476 1.777 . . . . 0.0 111.013 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -97.18 60.57 1.68 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 109.267 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 178.52 50.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.6 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 80' ' ' GLU . . . . . 0.413 ' HA ' ' OE1' ' A' ' 80' ' ' GLU . 0.0 OUTLIER -173.06 151.93 2.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.329 179.958 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 12.8 p80 -104.88 -56.62 2.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.45 1.094 . . . . 0.0 109.591 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -129.41 67.62 1.43 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.123 . . . . 0.0 109.341 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 17.1 t -65.23 151.48 46.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.984 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -57.38 -63.89 1.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 11.1 t -52.23 -39.72 60.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.153 . . . . 0.0 110.442 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 51.7 t -58.62 -62.3 1.96 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 108.281 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 39.8 mtp180 -45.67 -42.29 11.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 110.28 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -60.94 -43.78 98.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.303 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 89' ' ' CYS . . . . . 0.434 ' O ' ' N ' ' A' ' 93' ' ' ASN . 15.0 t -67.1 -58.84 4.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 108.307 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 90' ' ' MET . . . . . 0.403 ' HE2' ' HB3' ' A' ' 94' ' ' CYS . 8.5 mtp -57.97 -18.76 25.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 111.022 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.62 -37.36 70.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.544 1.152 . . . . 0.0 109.303 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.4 m -103.28 -59.16 1.76 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.417 1.073 . . . . 0.0 110.418 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 93' ' ' ASN . . . . . 0.434 ' N ' ' O ' ' A' ' 89' ' ' CYS . 1.9 m-80 -48.36 -39.89 23.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 109.273 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 94' ' ' CYS . . . . . 0.403 ' HB3' ' HE2' ' A' ' 90' ' ' MET . 2.0 t -131.59 -141.51 0.22 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 108.318 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.151 . . . . 0.0 109.269 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.445 HD13 ' H1 ' ' A' ' 1' ' ' ILE . 7.5 mm . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 63.8 p -124.9 167.74 14.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 110.029 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -75.25 89.47 2.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.089 . . . . 0.0 110.265 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.41 ' O ' ' HB3' ' A' ' 5' ' ' ALA . 7.9 m-85 -167.6 173.1 8.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 1.142 . . . . 0.0 110.953 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.524 ' HB1' ' HD2' ' A' ' 6' ' ' PRO . . . 67.15 165.19 0.12 Allowed Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 109.256 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.524 ' HD2' ' HB1' ' A' ' 5' ' ' ALA . 18.2 Cg_endo -74.97 154.1 42.41 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.508 1.794 . . . . 0.0 111.018 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 90.2 t -104.49 156.34 5.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.444 1.09 . . . . 0.0 109.328 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 67.6 m-20 -108.37 -175.12 2.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.252 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 26.5 m -147.06 -50.68 0.2 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.555 1.16 . . . . 0.0 108.303 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.71 -57.4 4.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.105 . . . . 0.0 109.315 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -63.8 -37.38 94.59 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.551 1.157 . . . . 0.0 110.991 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 8.8 mm-40 -82.02 59.11 4.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 0.756 . . . . 0.0 110.335 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 33.4 m -160.41 50.43 0.28 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 108.365 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.406 ' O ' ' N ' ' A' ' 18' ' ' GLU . 3.6 m -97.56 -38.67 9.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 110.381 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.549 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -65.7 -48.04 64.92 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 110.389 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . 0.549 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.04 -16.77 19.93 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.445 1.761 . . . . 0.0 110.992 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . 0.515 ' HB3' HD23 ' A' ' 20' ' ' LEU . 8.0 m -119.0 27.72 8.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 108.291 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.504 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.2 OUTLIER -75.7 -51.02 3.19 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 110.272 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . 0.504 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -75.01 -30.9 6.66 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.547 1.814 . . . . 0.0 111.007 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.634 HD22 ' HB2' ' A' ' 56' ' ' CYS . 2.5 tp -64.46 -63.05 1.23 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.4 m -47.01 -48.35 21.88 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.464 1.102 . . . . 0.0 110.391 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.71 -33.4 66.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.321 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.7 t -67.63 -53.03 31.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.437 1.086 . . . . 0.0 108.291 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.1 mtpm? -57.29 -47.68 80.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.288 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -56.51 -68.77 0.19 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -39.9 -42.6 1.36 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . 0.429 ' O ' ' N ' ' A' ' 31' ' ' CYS . 73.6 m -67.22 -54.32 22.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 108.324 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.407 ' C ' ' O ' ' A' ' 27' ' ' CYS . . . -40.14 -44.0 1.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.32 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 37.9 mm-40 -64.23 -55.08 24.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 110.283 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.51 -24.12 65.08 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 110.005 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 27' ' ' CYS . 91.3 m -108.15 50.85 0.76 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 108.333 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -81.39 124.28 29.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 110.325 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 45.3 p 45.46 30.41 0.73 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 110.432 -179.943 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -79.95 152.12 29.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.092 . . . . 0.0 109.976 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -54.95 111.64 0.88 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.293 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 6.9 m-20 65.13 66.14 0.56 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -41.16 -57.57 2.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 2.4 mptp? -41.45 -68.88 0.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 109.295 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 37.7 m -43.26 -56.66 3.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 110.375 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 16.9 t -46.18 -65.03 0.61 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 108.306 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 6.2 mtm180 -50.05 -49.94 49.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 110.287 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -46.74 -49.69 19.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 110.326 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 2.1 m-20 -64.74 -38.86 92.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.248 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 4.5 t -66.53 -22.69 66.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 108.271 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.84 -18.25 60.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.3 tppp? -95.18 -24.6 16.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.325 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -46.76 -60.86 2.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 109.268 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -161.3 41.9 0.15 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.302 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.8 m -128.94 24.74 5.64 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 0.0 108.286 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.534 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.9 OUTLIER -78.96 -49.67 1.5 Allowed Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.263 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.534 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -74.97 -38.48 1.59 Allowed 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.542 1.811 . . . . 0.0 110.988 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 83.7 mt-30 -60.18 -46.59 89.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.327 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . 0.432 ' HA ' HD13 ' A' ' 20' ' ' LEU . 39.1 t0 -61.51 -41.63 97.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.25 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 63.9 mttt -56.25 -54.16 48.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.335 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.471 HG12 ' O ' ' A' ' 16' ' ' PRO . 44.6 t -46.73 -34.85 2.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.578 1.174 . . . . 0.0 109.302 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' CYS . . . . . 0.634 ' HB2' HD22 ' A' ' 20' ' ' LEU . 4.0 t -62.26 -64.16 1.01 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 108.3 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.439 ' O ' ' N ' ' A' ' 61' ' ' MET . 28.2 t0 -42.28 -53.89 3.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.111 . . . . 0.0 109.334 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -41.66 -52.43 3.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.341 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.472 ' HB2' ' CG ' ' A' ' 16' ' ' PRO . 40.2 t -53.44 -56.6 15.51 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 108.297 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 9.6 mtt180 -57.04 -29.55 63.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.112 . . . . 0.0 110.319 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.439 ' N ' ' O ' ' A' ' 57' ' ' ASP . 0.1 OUTLIER -76.48 -46.87 24.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 110.99 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.24 -56.82 8.27 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.263 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 11.4 t -43.19 -48.81 6.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 0.0 108.297 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -45.39 -50.33 12.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.591 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 1.2 ttmm -74.05 -52.95 11.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -44.44 -45.45 9.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.273 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 19.8 t -59.04 -60.71 3.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 108.256 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 9.2 ttm180 -43.27 -59.62 2.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.115 . . . . 0.0 110.275 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -58.99 -32.03 69.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 109.298 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 71' ' ' ASN . . . -75.46 -94.58 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . 0.403 ' C ' ' O ' ' A' ' 70' ' ' ALA . 6.5 m-80 -40.21 -72.8 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 84.2 m -71.09 172.41 9.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.115 . . . . 0.0 108.284 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -177.93 -46.98 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.115 . . . . 0.0 109.269 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -87.69 -32.69 19.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.992 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.9 mm-40 -73.18 -14.43 61.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 110.279 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.9 m -140.71 107.66 6.47 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.491 1.119 . . . . 0.0 108.271 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -171.63 1.04 Allowed 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.497 1.788 . . . . 0.0 111.019 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 1.4 mtpt -57.32 -66.12 0.51 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 13.0 m170 -108.86 122.05 46.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.588 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -132.39 -165.49 1.6 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 1.101 . . . . 0.0 110.301 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -159.24 70.8 0.49 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.56 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 18.6 mtmt 56.95 59.28 3.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.3 t -68.7 140.12 55.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 109.974 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 26.6 m-20 -66.72 -54.31 24.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.261 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -55.24 -20.68 11.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.125 . . . . 0.0 110.381 -179.939 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 35.1 t -80.67 -62.39 1.69 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 108.286 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . 0.409 ' O ' ' CB ' ' A' ' 91' ' ' LYS . 65.3 mtp180 -51.55 -26.83 9.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 0.0 110.292 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -79.59 -36.57 37.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.257 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 19.0 t -70.55 -55.13 9.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 108.249 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 6.5 mmm -60.94 -29.96 69.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 111.015 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . 0.409 ' CB ' ' O ' ' A' ' 87' ' ' ARG . 40.9 tttt -62.23 -46.38 89.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.442 1.089 . . . . 0.0 109.302 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.9 m -82.44 -57.85 3.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 110.414 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 3.4 m-80 -57.84 -66.6 0.45 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 1.16 . . . . 0.0 109.305 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -72.19 71.78 0.88 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.538 1.149 . . . . 0.0 108.332 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.449 1.093 . . . . 0.0 109.289 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 9.4 t -167.69 162.1 13.81 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.011 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -107.86 -60.27 1.73 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 110.267 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -110.15 124.79 52.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.167 . . . . 0.0 110.982 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.589 ' HB1' ' HD2' ' A' ' 6' ' ' PRO . . . -165.87 167.45 8.86 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 109.295 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.589 ' HD2' ' HB1' ' A' ' 5' ' ' ALA . 18.5 Cg_endo -74.98 -162.99 0.17 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.507 1.793 . . . . 0.0 111.021 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.761 HG11 ' HB2' ' A' ' 67' ' ' CYS . 11.8 p -106.64 -26.08 3.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.247 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 7' ' ' VAL . 0.4 OUTLIER 40.02 85.59 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.109 . . . . 0.0 109.3 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.408 ' O ' ' C ' ' A' ' 10' ' ' LYS . 12.5 m -42.36 -73.63 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 108.268 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 9' ' ' CYS . 0.7 OUTLIER 39.08 -106.57 0.05 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 109.318 -179.943 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . 0.406 ' C ' ' N ' ' A' ' 13' ' ' CYS . . . -44.31 -55.11 6.02 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.491 1.12 . . . . 0.0 110.973 -179.923 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.4 mp0 -43.22 -26.67 0.18 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 0.796 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.406 ' N ' ' C ' ' A' ' 11' ' ' GLY . 56.6 m -104.71 56.58 0.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 108.325 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.434 ' O ' ' N ' ' A' ' 18' ' ' GLU . 1.1 m -111.66 -44.04 3.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.133 . . . . 0.0 110.411 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.57 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -67.9 -47.42 42.52 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 110.392 179.967 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . 0.57 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.03 -10.58 21.22 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.538 1.81 . . . . 0.0 110.989 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 21.2 m -122.88 17.6 10.17 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.52 1.137 . . . . 0.0 108.271 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.495 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 1.1 tt0 -72.5 -51.91 6.98 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.448 1.092 . . . . 0.0 110.285 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . 0.495 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.1 Cg_endo -75.03 -38.05 1.74 Allowed 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.497 1.788 . . . . 0.0 110.978 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.551 HD22 ' CB ' ' A' ' 56' ' ' CYS . 2.2 tp -56.8 -58.96 5.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.435 1.085 . . . . 0.0 109.291 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 2.0 m -50.72 -51.58 48.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 110.397 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -53.18 -33.01 50.78 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.345 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -64.45 -60.22 3.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 108.29 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -50.73 -47.81 59.13 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 109.328 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.448 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.3 OUTLIER -56.81 -68.67 0.2 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.092 . . . . 0.0 110.3 179.974 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -39.95 -44.93 1.78 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 31' ' ' CYS . 70.7 m -64.46 -50.0 69.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 108.303 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 25' ' ' GLU . . . -45.01 -56.65 4.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 109.295 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -54.07 -60.27 3.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 110.288 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -56.3 -18.69 11.44 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.515 1.134 . . . . 0.0 110.001 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 27' ' ' CYS . 81.1 m -113.68 55.5 0.72 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 108.309 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -88.38 123.85 33.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 110.319 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 72.2 p 47.08 31.41 1.59 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 110.432 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.437 ' O ' ' N ' ' A' ' 36' ' ' ASP . 0.2 OUTLIER -79.24 54.15 1.61 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.975 -179.986 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . 64.95 -78.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.326 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . 0.437 ' N ' ' O ' ' A' ' 34' ' ' SER . 2.7 m-20 -116.19 73.92 0.87 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.269 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 36' ' ' ASP . 5.8 mtpt -40.42 -56.24 2.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 109.324 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -41.54 -68.42 0.19 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 10.3 m -46.51 -49.59 18.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.431 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 7.2 t -50.5 -57.33 8.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 108.304 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 44' ' ' CYS . 67.6 mtp180 -58.91 -53.18 61.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.13 . . . . 0.0 110.276 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 5.0 mtm180 -44.98 -45.5 10.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -69.85 -32.24 70.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 41' ' ' ARG . 4.7 t -70.28 -23.86 62.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 108.326 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -62.81 -38.73 91.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . 0.441 ' HD3' ' CG ' ' A' ' 50' ' ' GLU . 12.5 mmtt -92.18 -7.67 47.69 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.421 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -68.69 -56.65 7.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 109.329 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.7 t70 -156.79 47.19 0.43 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.156 . . . . 0.0 109.296 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.8 m -146.5 28.71 1.06 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.093 . . . . 0.0 108.297 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.513 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.1 OUTLIER -78.2 -50.26 1.78 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 110.282 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.513 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -75.04 -40.95 0.73 Allowed 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.528 1.804 . . . . 0.0 111.025 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 81.2 mt-30 -57.25 -42.99 82.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 110.366 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . 0.497 ' HA ' HD13 ' A' ' 20' ' ' LEU . 38.8 t0 -64.33 -37.28 86.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.302 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 14.7 mtpt -61.75 -56.78 15.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.293 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.422 HG12 ' HA ' ' A' ' 16' ' ' PRO . 73.6 t -46.96 -31.59 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.449 1.093 . . . . 0.0 109.27 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' CYS . . . . . 0.551 ' CB ' HD22 ' A' ' 20' ' ' LEU . 47.9 t -73.16 -61.6 1.76 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.123 . . . . 0.0 108.324 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 37.3 t0 -42.4 -48.62 5.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.403 ' O ' ' N ' ' A' ' 62' ' ' LYS . . . -42.82 -50.5 5.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.45 ' HB2' ' CG ' ' A' ' 16' ' ' PRO . 20.1 t -54.64 -68.26 0.2 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 108.296 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 54.8 mtp180 -46.21 -29.87 1.76 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.266 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -78.39 -34.48 48.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 111.019 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 59' ' ' CYS . 0.0 OUTLIER -83.63 -55.63 4.17 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.129 . . . . 0.0 109.266 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' CYS . . . . . 0.408 ' N ' ' O ' ' A' ' 59' ' ' CYS . 1.5 t -41.77 -43.77 3.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 108.275 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 3.8 t-160 -52.37 -65.09 0.62 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 109.58 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.9 -54.44 46.14 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.488 1.118 . . . . 0.0 109.302 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -46.44 -33.29 3.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 109.29 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 67' ' ' CYS . . . . . 0.761 ' HB2' HG11 ' A' ' 7' ' ' VAL . 0.7 OUTLIER -75.07 -47.17 30.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 108.273 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 2.9 ttt-85 -48.43 -59.94 3.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 110.314 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -61.33 -41.41 96.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.253 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -65.55 -88.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.311 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . 0.425 ' N ' ' O ' ' A' ' 67' ' ' CYS . 1.2 m-80 -40.44 -67.71 0.22 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 109.3 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 72' ' ' CYS . . . . . 0.419 ' CB ' ' SG ' ' A' ' 76' ' ' CYS . 4.2 m -81.29 77.16 8.2 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.5 1.125 . . . . 0.0 108.288 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -87.31 -24.36 24.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -109.51 -44.58 3.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 110.007 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.0 mp0 -61.06 -18.43 57.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.287 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 76' ' ' CYS . . . . . 0.419 ' SG ' ' CB ' ' A' ' 72' ' ' CYS . 8.5 m -137.21 99.67 9.78 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 108.327 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.98 179.33 6.19 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.484 1.781 . . . . 0.0 110.979 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -90.42 52.86 2.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 109.319 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 11.7 t-160 -166.53 -63.16 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.567 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -76.37 129.91 37.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.328 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 2.7 p80 -134.05 32.59 3.46 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 109.611 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.438 ' CG ' ' O ' ' A' ' 82' ' ' LYS . 0.0 OUTLIER -155.25 48.54 0.54 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 109.351 179.956 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 5.5 p -109.25 136.33 48.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 110.008 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 21.8 m-20 -53.51 -45.73 69.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 1.145 . . . . 0.0 109.33 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -58.61 -20.62 49.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 110.351 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 48.4 t -88.45 -64.97 1.07 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 108.303 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 35.0 mtp85 -47.48 -25.99 1.25 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 0.0 110.348 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 88' ' ' ALA . . . . . 0.489 ' O ' ' CB ' ' A' ' 91' ' ' LYS . . . -78.91 -56.02 4.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 2.5 t -48.56 -60.43 2.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 108.279 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 32.8 mtp -47.59 -34.43 7.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 110.969 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . 0.489 ' CB ' ' O ' ' A' ' 88' ' ' ALA . 2.6 ttpp -44.3 -56.22 4.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 3.1 m -95.17 -57.96 2.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.37 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 93' ' ' ASN . . . . . 0.438 ' O ' ' HA ' ' A' ' 6' ' ' PRO . 4.3 m-80 -41.83 -59.21 1.76 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.345 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 88.0 m -95.2 72.19 3.31 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 108.336 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.437 1.085 . . . . 0.0 109.303 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 7.0 mt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.245 -0.65 . . . . 0.0 109.245 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 66.0 p -136.49 89.52 2.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.991 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -119.4 147.48 44.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 0.0 110.279 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.437 ' O ' ' HB3' ' A' ' 5' ' ' ALA . 0.7 OUTLIER 56.41 167.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.999 179.962 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.437 ' HB3' ' O ' ' A' ' 4' ' ' PHE . . . 67.99 152.82 0.13 Allowed Pre-proline 0 C--N 1.324 -0.517 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 174.17 13.24 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.509 1.794 . . . . 0.0 111.013 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 6.5 p -65.39 -18.88 24.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.558 1.161 . . . . 0.0 109.283 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 9.0 t70 46.52 70.45 0.39 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 109.28 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 22.5 m -54.98 -42.83 72.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 108.302 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.8 -61.33 2.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -62.6 -48.57 80.66 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.549 1.155 . . . . 0.0 111.02 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -51.82 -33.83 37.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.427 0.722 . . . . 0.0 110.299 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.405 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 98.4 m -90.57 67.58 6.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 0.0 108.285 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.452 ' O ' ' N ' ' A' ' 18' ' ' GLU . 1.6 m -97.83 -40.3 8.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 110.376 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.594 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -68.43 -45.74 36.96 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.416 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . 0.594 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.02 -11.79 21.44 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.495 1.787 . . . . 0.0 111.006 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . 0.478 ' HB3' HD23 ' A' ' 20' ' ' LEU . 8.0 m -124.29 19.91 8.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 108.328 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.515 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 2.2 tt0 -67.08 -51.0 38.68 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.494 1.121 . . . . 0.0 110.331 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . 0.515 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -75.02 -42.43 0.51 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.504 1.792 . . . . 0.0 110.975 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.668 HD13 ' HA ' ' A' ' 53' ' ' ASP . 1.9 tp -53.64 -58.45 7.14 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.277 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 17.1 m -51.0 -51.86 48.69 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 110.413 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.0 -27.63 8.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -69.71 -65.37 0.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 108.289 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 5.9 mtpt -51.16 -48.52 61.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 109.343 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.434 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.2 OUTLIER -50.99 -65.98 0.46 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.31 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 10.8 tttt -39.52 -44.81 1.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.15 . . . . 0.0 109.291 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 21.9 m -67.69 -50.24 58.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 108.338 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.434 ' N ' ' O ' ' A' ' 25' ' ' GLU . . . -47.09 -41.93 18.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.117 . . . . 0.0 109.284 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 24.5 mm-40 -63.37 -51.43 65.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 110.309 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.2 -30.36 70.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 110.012 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.433 ' O ' ' CG ' ' A' ' 37' ' ' LYS . 1.8 m -98.9 48.54 0.96 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.498 1.124 . . . . 0.0 108.28 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -42.62 -35.94 1.25 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.416 ' OG1' ' N ' ' A' ' 34' ' ' SER . 19.7 p -144.42 -58.62 0.37 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.395 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.416 ' N ' ' OG1' ' A' ' 33' ' ' THR . 5.0 t 50.86 -179.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.526 1.142 . . . . 0.0 109.976 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -82.62 -43.36 17.07 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -131.75 69.31 1.48 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 109.284 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.433 ' CG ' ' O ' ' A' ' 31' ' ' CYS . 0.0 OUTLIER -44.14 -53.52 6.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.48 -69.88 0.12 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 0.0 109.286 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 33.0 m -47.18 -47.14 24.08 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 110.423 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -52.27 -63.47 1.13 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.12 . . . . 0.0 108.32 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 28.0 mtp180 -44.34 -41.72 6.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.268 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.72 -55.71 13.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.296 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . 0.415 ' O ' ' N ' ' A' ' 46' ' ' LYS . 2.9 m-80 -47.35 -42.28 21.17 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.449 1.093 . . . . 0.0 109.333 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' CYS . . . . . 0.468 ' HA ' ' CB ' ' A' ' 47' ' ' ALA . 49.3 t -47.5 -35.05 8.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 108.29 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -56.12 -41.92 76.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.282 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . 0.415 ' N ' ' O ' ' A' ' 43' ' ' ASN . 5.4 mmtt -88.22 -25.45 22.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 109.284 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.468 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -47.02 -61.3 1.94 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 109.294 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 9.2 m-20 -168.87 46.22 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 109.252 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 44' ' ' CYS . 1.7 m -141.52 39.47 1.71 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 0.0 108.323 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.552 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.5 OUTLIER -78.81 -48.34 1.69 Allowed Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 110.329 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.552 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.6 Cg_endo -74.93 -52.01 0.11 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.505 1.792 . . . . 0.0 111.032 179.934 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 78.0 mt-30 -47.02 -43.05 19.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 110.322 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . 0.668 ' HA ' HD13 ' A' ' 20' ' ' LEU . 9.6 t70 -64.47 -39.87 94.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . 0.403 ' C ' ' N ' ' A' ' 56' ' ' CYS . 18.9 mttt -61.71 -58.66 7.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 0.0 109.264 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 69.2 t -44.9 -28.1 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 109.294 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' CYS . . . . . 0.518 ' HB3' HD22 ' A' ' 20' ' ' LEU . 4.5 t -83.36 -59.6 2.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 108.276 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -40.49 -29.83 0.1 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.317 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.442 ' N ' ' C ' ' A' ' 56' ' ' CYS . . . -59.26 -55.61 32.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.444 ' HB2' ' CG ' ' A' ' 16' ' ' PRO . 14.7 t -52.67 -61.84 2.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 108.28 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 17.4 mtp180 -47.6 -48.57 28.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.107 . . . . 0.0 110.315 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -51.64 -36.65 46.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 111.006 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.48 -53.95 4.87 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.099 . . . . 0.0 109.321 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 46.8 t -44.13 -51.32 8.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 108.292 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 2.3 t-80 -45.09 -68.53 0.19 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.099 . . . . 0.0 109.571 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 9.4 mtpt -54.24 -47.82 71.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -44.4 -59.02 2.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.12 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 67' ' ' CYS . . . . . 0.783 ' HA ' ' HB3' ' A' ' 70' ' ' ALA . 29.5 t -55.55 -44.73 77.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.1 . . . . 0.0 108.323 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 8.4 ttm180 -44.87 -32.73 1.69 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.49 1.119 . . . . 0.0 110.347 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -101.22 -31.99 10.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.783 ' HB3' ' HA ' ' A' ' 67' ' ' CYS . . . -61.71 -74.42 0.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.288 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 3.9 m-80 -75.07 -64.81 0.97 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 109.332 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 64.1 m -76.78 164.74 25.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 108.29 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -167.8 -63.95 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.68 -38.64 77.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.125 . . . . 0.0 110.004 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -60.63 -25.06 66.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 110.234 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -137.26 82.33 29.5 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.136 . . . . 0.0 108.302 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -167.05 0.38 Allowed 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.519 1.799 . . . . 0.0 110.987 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . 0.485 ' O ' ' CB ' ' A' ' 79' ' ' HIS . 0.0 OUTLIER -50.94 116.03 1.79 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . 0.485 ' CB ' ' O ' ' A' ' 78' ' ' LYS . 1.3 t-160 85.79 179.33 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.524 1.14 . . . . 0.0 109.604 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 3.6 mp0 65.63 131.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 110.319 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 5.2 p80 -128.46 -51.11 1.28 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.409 1.068 . . . . 0.0 109.615 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -95.16 64.52 2.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.292 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.2 t -94.98 143.28 26.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.958 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -45.41 -63.71 0.89 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.456 1.098 . . . . 0.0 109.262 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 85' ' ' THR . . . . . 0.466 ' CG2' ' N ' ' A' ' 86' ' ' CYS . 14.1 t -59.17 -52.06 67.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 110.415 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.466 ' N ' ' CG2' ' A' ' 85' ' ' THR . 30.4 t -46.66 -64.26 0.81 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 108.297 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 36.8 mtp180 -38.63 -44.88 1.02 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 110.257 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -65.88 -56.74 10.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.301 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 39.1 t -46.07 -41.76 12.62 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.497 1.123 . . . . 0.0 108.329 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 34.7 mtp -66.94 -61.93 1.69 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 110.966 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 40.0 tttt -47.66 -29.47 3.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.35 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 32.3 m -66.43 -55.48 15.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.15 . . . . 0.0 110.353 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 5.4 m-80 -116.83 -65.8 1.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.151 . . . . 0.0 109.327 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 3.9 m -70.58 69.28 0.41 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.512 1.132 . . . . 0.0 108.303 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 3.3 mttp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 179.989 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.431 HG23 ' N ' ' A' ' 2' ' ' SER . 1.2 tt . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . 0.431 ' N ' HG23 ' A' ' 1' ' ' ILE . 0.8 OUTLIER 177.85 160.45 0.51 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.997 -179.985 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.435 ' C ' ' CG ' ' A' ' 4' ' ' PHE . 5.0 mt-10 -158.41 111.98 2.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.299 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.435 ' CG ' ' C ' ' A' ' 3' ' ' GLU . 4.7 m-85 68.67 -61.34 0.41 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 110.975 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . 64.34 154.2 0.12 Allowed Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.102 . . . . 0.0 109.31 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 153.71 41.9 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.516 1.798 . . . . 0.0 110.991 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.512 HG23 ' ND2' ' A' ' 71' ' ' ASN . 74.3 t -86.63 142.38 13.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.512 1.132 . . . . 0.0 109.327 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 9.7 t0 -141.73 121.53 13.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.407 ' O ' ' C ' ' A' ' 10' ' ' LYS . 7.9 m -47.04 -73.71 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.09 . . . . 0.0 108.3 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.416 ' HG3' ' N ' ' A' ' 11' ' ' GLY . 0.8 OUTLIER 38.36 -106.45 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.283 -179.946 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . 0.416 ' N ' ' HG3' ' A' ' 10' ' ' LYS . . . -45.68 -54.82 7.5 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.531 1.144 . . . . 0.0 110.973 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.3 mt-30 -43.13 -26.81 0.18 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 0.76 . . . . 0.0 110.327 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.412 ' N ' ' C ' ' A' ' 11' ' ' GLY . 47.3 m -104.55 52.35 0.75 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.449 1.093 . . . . 0.0 108.31 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.429 ' O ' ' N ' ' A' ' 18' ' ' GLU . 1.6 m -110.38 -36.91 5.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 110.425 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.563 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -72.54 -47.54 9.62 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.154 . . . . 0.0 110.412 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . 0.563 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.03 -15.62 20.57 Favored 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.522 1.801 . . . . 0.0 111.005 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 12.5 m -116.85 11.95 14.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 108.322 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.491 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.2 OUTLIER -64.88 -51.95 53.39 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.279 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . 0.491 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -74.93 -40.95 0.76 Allowed 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.496 1.787 . . . . 0.0 111.022 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.443 HD22 ' CB ' ' A' ' 56' ' ' CYS . 2.9 tp -53.01 -54.97 27.29 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.351 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.7 m -53.7 -60.99 2.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.425 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.93 -29.79 9.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.9 t -65.33 -62.21 1.67 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 108.312 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.94 -47.22 74.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.409 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -53.24 -65.77 0.5 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 110.271 -179.966 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.409 ' C ' ' O ' ' A' ' 25' ' ' GLU . 3.9 tttt -39.35 -43.65 1.21 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.1 . . . . 0.0 109.314 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 2.3 m -69.44 -54.23 15.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 108.287 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -43.55 -42.99 5.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 109.322 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 38.2 mm-40 -62.61 -50.9 69.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 110.307 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.89 -22.73 65.81 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 110.019 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.8 m -123.07 67.59 0.98 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.572 1.17 . . . . 0.0 108.314 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.2 pt-20 -93.95 -25.82 17.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.578 1.174 . . . . 0.0 110.299 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 7.1 p -139.49 36.74 2.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.429 1.08 . . . . 0.0 110.394 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -85.72 153.01 22.62 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.553 1.158 . . . . 0.0 109.995 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -55.18 -67.89 0.24 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.095 . . . . 0.0 109.302 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -94.64 79.91 3.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.135 . . . . 0.0 109.333 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 15.7 ttmt -65.64 -58.59 5.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.346 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.2 tttt -46.09 -55.34 7.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.295 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 34.9 m -58.01 -56.48 21.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 110.388 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 29.4 t -43.16 -55.75 3.77 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.522 1.139 . . . . 0.0 108.261 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 74.8 mtm180 -59.8 -54.61 44.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 110.298 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.9 -40.78 22.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 110.305 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -66.07 -36.05 82.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.098 . . . . 0.0 109.328 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' CYS . . . . . 0.454 ' HA ' ' CB ' ' A' ' 47' ' ' ALA . 20.9 t -52.46 -29.77 26.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 108.34 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -60.48 -35.66 76.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.286 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -95.3 -18.21 21.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.12 . . . . 0.0 109.335 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.454 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -52.46 -61.1 2.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.284 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 -171.72 34.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.308 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 3.7 m -121.89 7.42 9.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 108.324 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.529 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.4 OUTLIER -55.66 -50.11 88.88 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.27 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.529 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.98 -40.3 0.95 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.516 1.798 . . . . 0.0 111.038 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 74.9 mt-30 -58.71 -44.12 90.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 110.281 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 37.6 t0 -63.97 -36.1 82.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.342 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 10.0 mttt -62.94 -56.58 15.89 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.141 . . . . 0.0 109.286 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 74.5 t -46.46 -29.97 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 109.287 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' CYS . . . . . 0.443 ' CB ' HD22 ' A' ' 20' ' ' LEU . 36.9 t -73.61 -61.0 1.99 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 108.264 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -41.18 -50.69 3.55 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 -179.93 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -41.84 -48.64 4.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.461 ' HB2' ' CG ' ' A' ' 16' ' ' PRO . 41.7 t -57.22 -65.03 0.69 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 108.246 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 7.8 mtt180 -49.83 -27.44 5.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 110.263 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.4 ttp -78.65 -34.65 46.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 111.041 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 2.2 mmtt -82.9 -60.37 2.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 6.3 t -42.95 -34.2 0.93 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 108.295 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 8.4 t-80 -62.01 -65.88 0.62 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.481 1.113 . . . . 0.0 109.604 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.412 ' HG2' ' N ' ' A' ' 66' ' ' ALA . 0.0 OUTLIER -58.21 -34.05 69.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 66' ' ' ALA . . . . . 0.412 ' N ' ' HG2' ' A' ' 65' ' ' LYS . . . -65.61 -54.03 33.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 109.332 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 67' ' ' CYS . . . . . 0.679 ' HA ' ' HB3' ' A' ' 70' ' ' ALA . 8.6 t -61.31 -40.0 92.54 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.536 1.147 . . . . 0.0 108.28 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.4 ' NE ' ' HB2' ' A' ' 76' ' ' CYS . 0.1 OUTLIER -54.4 -30.62 52.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 110.291 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -100.68 -17.41 17.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.679 ' HB3' ' HA ' ' A' ' 67' ' ' CYS . . . -79.04 -70.06 0.53 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.431 1.082 . . . . 0.0 109.327 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . 0.512 ' ND2' HG23 ' A' ' 7' ' ' VAL . 0.5 OUTLIER -78.2 -70.96 0.45 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 109.289 179.99 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 74.4 m -65.31 164.4 13.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 108.307 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -174.58 -41.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 109.366 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 5.0 t -89.19 -31.27 18.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.964 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 75' ' ' GLU . . . . . 0.427 ' CG ' ' HB2' ' A' ' 89' ' ' CYS . 3.4 mm-40 -78.54 -0.57 30.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 110.32 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 76' ' ' CYS . . . . . 0.4 ' HB2' ' NE ' ' A' ' 68' ' ' ARG . 1.7 m -146.61 108.83 4.12 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 108.259 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -164.61 0.24 Allowed 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.427 1.751 . . . . 0.0 111.008 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.57 135.8 33.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 109.301 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 4.2 m80 65.62 83.03 0.17 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.584 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . 0.494 ' C ' ' CD2' ' A' ' 81' ' ' HIS . 4.0 mm-40 -156.88 -179.5 8.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.44 1.088 . . . . 0.0 110.299 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . 0.494 ' CD2' ' C ' ' A' ' 80' ' ' GLU . 12.6 m-70 -144.3 95.8 2.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 109.601 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 40.81 78.01 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -69.44 159.75 32.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.435 1.084 . . . . 0.0 109.958 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 65.7 t0 -52.86 -60.1 3.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.299 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -65.28 -18.91 65.69 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.511 1.132 . . . . 0.0 110.358 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.436 ' O ' ' N ' ' A' ' 89' ' ' CYS . 49.8 t -75.35 -61.79 1.78 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.123 . . . . 0.0 108.309 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . 0.473 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 16.1 mtp-105 -46.82 -39.15 11.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 110.341 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -66.65 -35.69 80.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 109.259 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . 0.436 ' N ' ' O ' ' A' ' 86' ' ' CYS . 14.6 t -71.96 -57.65 4.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.138 . . . . 0.0 108.305 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 30.3 mmm -57.72 -24.69 58.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 111.025 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 59.5 tttt -59.75 -43.45 94.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.291 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.9 m -96.0 -51.44 4.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 110.428 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 2.7 m-80 -49.32 -54.98 14.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -113.98 87.33 2.6 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.547 1.154 . . . . 0.0 108.297 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 6.7 mttp . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.324 179.964 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 49.3 mt . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -177.62 -57.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.991 -179.938 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 54.12 76.59 0.22 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.458 1.099 . . . . 0.0 110.285 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -120.65 93.57 4.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 1.137 . . . . 0.0 110.978 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -156.55 154.49 27.04 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.546 1.154 . . . . 0.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 149.95 37.78 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.466 1.772 . . . . 0.0 110.998 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.422 HG12 ' N ' ' A' ' 8' ' ' ASP . 79.6 t -46.04 160.92 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . 0.445 ' O ' ' N ' ' A' ' 10' ' ' LYS . 1.8 p-10 -126.21 -45.68 1.68 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 59.0 m 70.46 -65.15 0.34 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 108.295 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.445 ' N ' ' O ' ' A' ' 8' ' ' ASP . 2.5 tmtt? -41.07 -59.13 1.56 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.558 1.161 . . . . 0.0 109.281 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -67.67 -57.8 8.51 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.523 1.139 . . . . 0.0 110.965 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.7 mm-40 -43.34 -35.4 1.51 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 0.767 . . . . 0.0 110.314 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.4 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 87.1 m -79.84 63.61 4.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 108.26 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.439 ' O ' ' N ' ' A' ' 18' ' ' GLU . 4.1 m -97.05 -39.24 9.43 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.578 1.174 . . . . 0.0 110.398 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.586 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -68.07 -46.2 41.19 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 110.377 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . 0.586 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -74.99 -15.89 20.53 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.485 1.782 . . . . 0.0 110.999 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . 0.4 ' SG ' ' O ' ' A' ' 13' ' ' CYS . 14.1 m -118.89 19.4 13.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 108.29 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.483 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.6 OUTLIER -72.01 -56.54 4.46 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 110.298 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . 0.483 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -75.0 -25.66 11.66 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.512 1.796 . . . . 0.0 111.018 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.708 HD13 ' N ' ' A' ' 21' ' ' THR . 0.1 OUTLIER -71.17 -58.26 3.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.103 . . . . 0.0 109.317 179.968 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.708 ' N ' HD13 ' A' ' 20' ' ' LEU . 18.6 m -53.1 -50.3 64.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 110.433 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.01 -44.72 51.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 109.278 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -56.2 -58.07 9.54 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.506 1.129 . . . . 0.0 108.27 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.42 -49.31 64.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -52.74 -67.84 0.22 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 110.318 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.41 ' C ' ' O ' ' A' ' 25' ' ' GLU . 4.6 tmtt? -39.56 -39.83 0.78 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 0.0 109.277 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 60.1 m -67.67 -65.84 0.64 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 108.278 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.448 ' HB2' ' HD3' ' A' ' 41' ' ' ARG . . . -40.82 -50.25 3.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.327 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 44.5 mm-40 -51.77 -55.99 16.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.562 1.164 . . . . 0.0 110.278 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.45 -27.9 69.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 110.018 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 70.8 m -106.64 53.79 0.69 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 108.307 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -80.27 -52.54 7.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 110.278 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 23.1 p -120.83 58.32 0.95 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.14 . . . . 0.0 110.377 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -102.14 151.72 21.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.123 . . . . 0.0 109.984 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -44.57 -66.94 0.33 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 109.279 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 80.1 m-20 -111.13 95.31 5.46 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.434 1.084 . . . . 0.0 109.335 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.13 -52.19 66.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.422 1.076 . . . . 0.0 109.341 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.45 -58.18 4.48 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 76.2 m -58.34 -53.84 53.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.118 . . . . 0.0 110.372 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 6.4 t -43.65 -62.75 1.0 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.145 . . . . 0.0 108.323 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' ARG . . . . . 0.448 ' HD3' ' HB2' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -55.05 -48.46 73.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 110.306 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -49.4 -52.5 28.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 110.325 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 2.2 m-20 -59.21 -46.25 88.95 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.426 1.079 . . . . 0.0 109.278 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 7.7 t -62.61 -26.56 68.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 108.288 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . 0.428 ' N ' ' O ' ' A' ' 41' ' ' ARG . 0.0 OUTLIER -68.08 -35.5 78.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 109.298 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 6.5 mmtm -92.22 -7.46 48.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -65.17 -59.78 3.73 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.557 1.161 . . . . 0.0 109.282 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 17.9 t0 -160.87 51.3 0.27 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.7 m -150.82 27.35 0.72 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 108.313 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.532 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.4 OUTLIER -78.02 -49.78 1.92 Allowed Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 110.345 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.75 ' O ' HG23 ' A' ' 55' ' ' VAL . 18.2 Cg_endo -74.99 -27.43 10.04 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.501 1.79 . . . . 0.0 110.972 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 45.3 mt-30 -72.43 -53.25 12.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 110.317 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 10.1 t70 -54.7 -31.51 58.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . 0.401 ' O ' ' C ' ' A' ' 55' ' ' VAL . 12.7 mtpt -68.7 -58.7 3.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.75 HG23 ' O ' ' A' ' 51' ' ' PRO . 91.6 t -40.56 -61.93 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' CYS . . . . . 0.4 ' C ' ' O ' ' A' ' 55' ' ' VAL . 9.2 t -41.52 -51.75 3.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 108.266 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.419 ' O ' ' N ' ' A' ' 61' ' ' MET . 1.4 t70 -49.77 -54.74 17.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.555 1.159 . . . . 0.0 109.291 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.424 ' O ' ' N ' ' A' ' 62' ' ' LYS . . . -45.41 -52.67 9.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 13.3 t -53.17 -61.41 2.32 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.574 1.171 . . . . 0.0 108.329 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 14.4 mtt85 -52.66 -28.51 21.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 110.274 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.419 ' N ' ' O ' ' A' ' 57' ' ' ASP . 1.1 ttp -80.04 -34.62 38.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.145 . . . . 0.0 110.993 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' LYS . . . . . 0.424 ' N ' ' O ' ' A' ' 58' ' ' ALA . 0.8 OUTLIER -74.42 -62.85 1.38 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' CYS . . . . . 0.407 ' HA ' ' HB3' ' A' ' 66' ' ' ALA . 38.1 t -44.39 -39.32 4.58 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.5 1.125 . . . . 0.0 108.278 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.483 ' CD2' ' C ' ' A' ' 64' ' ' HIS . 0.2 OUTLIER -53.76 -54.42 38.41 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.108 . . . . 0.0 109.607 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -72.07 -47.15 53.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 66' ' ' ALA . . . . . 0.407 ' HB3' ' HA ' ' A' ' 63' ' ' CYS . . . -50.94 -59.85 3.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 109.319 179.94 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 67' ' ' CYS . . . . . 0.556 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 10.8 t -46.84 -48.39 20.95 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 108.259 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.459 ' HD2' ' CB ' ' A' ' 76' ' ' CYS . 26.0 ttp180 -56.61 -47.7 79.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.547 1.154 . . . . 0.0 110.274 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -79.4 4.41 15.48 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.517 1.136 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.556 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -95.66 -46.86 6.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.145 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . 0.477 ' O ' ' N ' ' A' ' 73' ' ' ALA . 6.5 m-80 -122.91 -68.41 0.89 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 72' ' ' CYS . . . . . 0.449 ' C ' ' O ' ' A' ' 68' ' ' ARG . 20.7 m -68.2 68.15 0.12 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.108 . . . . 0.0 108.293 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . 0.477 ' N ' ' O ' ' A' ' 71' ' ' ASN . . . -97.49 -14.58 21.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.457 1.098 . . . . 0.0 109.313 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 22.8 t -107.91 -47.68 3.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 0.0 110.02 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 39.6 mm-40 -52.39 -27.97 17.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.125 . . . . 0.0 110.316 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 76' ' ' CYS . . . . . 0.459 ' CB ' ' HD2' ' A' ' 68' ' ' ARG . 5.8 m -113.01 99.34 48.39 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.148 . . . . 0.0 108.27 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -173.79 1.69 Allowed 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.494 1.786 . . . . 0.0 111.058 179.93 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.81 131.7 37.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 1.1 t60 77.3 60.28 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 0.0 109.623 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 2.3 mp0 -149.84 110.25 4.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 110.283 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . 0.453 ' O ' ' CB ' ' A' ' 82' ' ' LYS . 4.6 p80 -46.88 -40.03 13.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 109.624 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.453 ' CB ' ' O ' ' A' ' 81' ' ' HIS . 7.7 mttt 166.18 101.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.332 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -77.39 141.43 39.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 110.004 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -44.54 -54.97 5.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -54.17 -42.99 70.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.145 . . . . 0.0 110.385 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 18.9 t -59.86 -68.58 0.27 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 108.334 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 61.8 mtp180 -39.11 -39.02 0.53 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 0.0 110.276 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 88' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 92' ' ' THR . . . -67.47 -54.92 16.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.269 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 48.9 t -47.32 -39.08 14.03 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 108.325 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 28.3 mtp -69.4 -62.9 1.19 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 111.039 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 35.5 tttt -55.56 -20.12 12.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 0.0 109.253 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . 0.448 ' N ' ' O ' ' A' ' 88' ' ' ALA . 22.2 m -71.46 -56.85 5.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 110.43 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 1.2 p30 -131.17 -56.13 1.03 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.321 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -70.64 70.16 0.45 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 108.329 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 30.8 tttt . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.439 1.087 . . . . 0.0 109.321 -179.999 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 30.0 mm . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -70.81 86.18 0.68 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 110.01 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.8 pt-20 -64.34 -34.09 77.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.143 . . . . 0.0 110.311 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER 41.21 93.16 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 110.997 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -154.58 158.49 32.27 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.496 1.123 . . . . 0.0 109.344 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 167.77 26.32 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.54 1.811 . . . . 0.0 111.012 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 9.2 t -61.1 147.53 10.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.265 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . 0.444 ' O ' ' N ' ' A' ' 10' ' ' LYS . 0.7 OUTLIER -105.25 -37.19 6.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.278 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.451 ' O ' ' N ' ' A' ' 13' ' ' CYS . 66.7 m 70.6 -61.75 0.46 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.562 1.164 . . . . 0.0 108.265 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 8' ' ' ASP . 0.1 OUTLIER -39.02 -77.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.562 1.163 . . . . 0.0 109.297 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -46.54 -53.98 9.3 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.516 1.135 . . . . 0.0 111.02 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 6.3 mm-40 -53.02 -21.69 4.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 0.75 . . . . 0.0 110.35 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.451 ' N ' ' O ' ' A' ' 9' ' ' CYS . 89.4 m -97.96 60.53 1.48 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 108.306 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.429 ' O ' ' N ' ' A' ' 18' ' ' GLU . 3.1 m -108.46 -43.16 4.38 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.455 1.097 . . . . 0.0 110.372 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.578 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -68.04 -47.14 41.54 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 110.387 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . 0.578 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.4 Cg_endo -75.02 -10.05 21.01 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.455 1.766 . . . . 0.0 110.997 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . 0.489 ' HB3' HD12 ' A' ' 20' ' ' LEU . 38.8 m -124.68 20.02 8.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 108.312 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.487 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 1.0 OUTLIER -69.7 -56.61 7.61 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.488 1.117 . . . . 0.0 110.289 -179.971 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . 0.487 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.96 -30.83 6.81 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.499 1.789 . . . . 0.0 111.008 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.906 HD13 ' N ' ' A' ' 21' ' ' THR . 0.1 OUTLIER -66.67 -55.95 12.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.329 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.906 ' N ' HD13 ' A' ' 20' ' ' LEU . 54.7 m -53.39 -52.46 59.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.144 . . . . 0.0 110.366 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.61 -47.34 49.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.506 1.128 . . . . 0.0 109.353 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.9 t -52.59 -55.19 24.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.543 1.152 . . . . 0.0 108.348 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 10.4 mtpt -59.94 -53.2 60.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.438 ' O ' ' N ' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -51.54 -65.53 0.54 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 110.308 179.995 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.416 ' C ' ' O ' ' A' ' 25' ' ' GLU . 4.2 tmtt? -39.49 -45.46 1.56 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.27 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 54.7 m -67.65 -49.2 64.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 108.299 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.438 ' N ' ' O ' ' A' ' 25' ' ' GLU . . . -52.11 -39.95 60.57 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.313 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 29.6 mm-40 -67.8 -56.42 9.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 110.292 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -55.94 -23.13 30.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.966 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.8 m -122.05 66.15 0.92 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 108.289 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -87.76 -49.52 7.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 110.263 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.492 HG23 ' O ' ' A' ' 33' ' ' THR . 11.2 t -121.13 47.39 1.84 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 110.398 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -92.52 149.14 21.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.017 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -47.19 -65.73 0.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.532 1.145 . . . . 0.0 109.304 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -100.09 77.57 2.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 1.141 . . . . 0.0 109.315 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.2 tttm -64.26 -64.36 0.9 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 14.4 tptt -41.52 -57.32 2.27 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.092 . . . . 0.0 109.298 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 47.2 m -53.36 -56.74 14.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.159 . . . . 0.0 110.434 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 29.8 t -49.73 -65.11 0.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 108.28 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 41.9 mtp180 -46.35 -35.77 5.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 110.268 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.84 -49.13 41.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 110.294 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . 0.415 ' O ' ' N ' ' A' ' 47' ' ' ALA . 1.2 t-20 -53.6 -32.56 51.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 109.293 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' CYS . . . . . 0.625 ' O ' ' HB3' ' A' ' 47' ' ' ALA . 45.2 t -42.41 -42.19 3.14 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.514 1.134 . . . . 0.0 108.248 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.76 -52.63 64.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.545 1.153 . . . . 0.0 109.335 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 29.5 mmtm -72.41 -8.54 55.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.322 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.625 ' HB3' ' O ' ' A' ' 44' ' ' CYS . . . -77.64 -61.01 2.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.13 . . . . 0.0 109.316 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 5.4 t70 -175.53 49.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.09 . . . . 0.0 109.304 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.537 ' SG ' ' SG ' ' A' ' 44' ' ' CYS . 1.7 m -148.01 28.19 0.93 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 108.308 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.54 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 2.3 mm-40 -76.85 -48.84 2.68 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 110.291 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.54 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -75.03 -29.22 8.41 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.455 1.766 . . . . 0.0 111.018 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 62.2 mt-30 -70.5 -52.04 24.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 110.283 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . 0.445 ' HA ' ' CD2' ' A' ' 20' ' ' LEU . 8.3 t70 -56.51 -36.39 69.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 109.288 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 1.3 mttm -62.28 -57.43 11.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.313 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.523 ' O ' ' HB3' ' A' ' 58' ' ' ALA . 10.5 t -47.1 -45.61 8.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.141 . . . . 0.0 109.269 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' CYS . . . . . . . . . . . . . 45.9 t -60.09 -53.96 51.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.561 1.163 . . . . 0.0 108.33 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -48.36 -41.02 27.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.946 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.523 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -54.41 -46.82 73.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 38.0 t -56.05 -55.2 35.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 108.332 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' ARG . . . . . 0.422 ' NH2' ' HE2' ' A' ' 10' ' ' LYS . 13.8 mtt180 -60.13 -21.01 61.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.293 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.5 ttp -87.05 -35.86 18.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 111.032 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.26 -54.23 8.13 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 5.9 t -43.83 -57.45 3.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.456 1.098 . . . . 0.0 108.302 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.1 t-80 -39.62 -59.8 1.07 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.597 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.435 ' O ' ' N ' ' A' ' 68' ' ' ARG . 0.1 OUTLIER -61.89 -49.09 77.61 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -47.98 -42.88 28.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 109.277 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 19.7 t -69.47 -32.96 72.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 108.263 -179.952 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.435 ' N ' ' O ' ' A' ' 65' ' ' LYS . 0.9 OUTLIER -65.15 -29.94 70.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.289 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -95.22 -37.7 10.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.314 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -68.27 -89.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.133 . . . . 0.0 109.339 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 10.4 m-80 -54.36 -67.23 0.28 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.295 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 55.8 m -76.03 161.53 28.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 0.0 108.314 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -177.6 -39.95 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.482 1.114 . . . . 0.0 109.308 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -106.11 -13.19 15.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 110.062 179.933 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -84.32 -21.15 31.09 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.5 1.125 . . . . 0.0 110.313 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 4.8 m -122.01 96.69 46.53 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 108.31 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -173.39 1.55 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.478 1.778 . . . . 0.0 110.984 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 9.6 tptt -85.78 135.15 33.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.298 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . 0.4 ' O ' ' CB ' ' A' ' 80' ' ' GLU . 0.5 OUTLIER 58.12 103.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 0.0 109.581 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . 0.4 ' CB ' ' O ' ' A' ' 79' ' ' HIS . 0.0 OUTLIER 167.1 -30.75 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.296 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 23.2 m-70 77.93 -146.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.553 1.158 . . . . 0.0 109.636 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.12 84.95 0.35 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.343 179.929 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.411 ' N ' ' HB3' ' A' ' 86' ' ' CYS . 0.1 OUTLIER -68.0 160.58 28.43 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.124 . . . . 0.0 110.01 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -53.31 -63.01 1.29 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 109.28 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 1.3 t -62.84 -19.97 64.61 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.488 1.118 . . . . 0.0 110.398 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.411 ' HB3' ' N ' ' A' ' 83' ' ' SER . 53.5 t -74.9 -62.75 1.44 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 108.279 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . 0.431 ' O ' ' CB ' ' A' ' 91' ' ' LYS . 70.7 mtp180 -47.46 -37.31 11.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.259 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -67.41 -43.07 82.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 17.1 t -64.62 -54.24 34.97 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 108.307 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 84.3 mtp -64.43 -27.89 69.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 110.97 -179.954 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . 0.431 ' CB ' ' O ' ' A' ' 87' ' ' ARG . 5.7 tttt -57.27 -55.21 37.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.282 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 16.2 m -78.22 -58.67 3.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.386 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 41.8 m-80 -56.57 -69.5 0.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.11 . . . . 0.0 109.308 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 4.4 m -76.54 70.03 3.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 108.325 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.322 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.588 HG23 ' O ' ' A' ' 1' ' ' ILE . 4.7 tt . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.249 -0.649 . . . . 0.0 109.249 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -117.7 100.78 7.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.001 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER 175.45 115.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 0.0 110.262 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 37.3 m-85 39.55 86.33 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 111.017 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.518 ' HB1' ' HD2' ' A' ' 6' ' ' PRO . . . -154.51 165.23 18.5 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.518 ' HD2' ' HB1' ' A' ' 5' ' ' ALA . 18.3 Cg_endo -74.97 161.19 39.26 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.482 1.78 . . . . 0.0 111.001 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.534 HG11 ' SG ' ' A' ' 67' ' ' CYS . 73.9 t -71.13 154.99 7.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . 0.459 ' O ' ' N ' ' A' ' 10' ' ' LYS . 23.9 t0 -115.18 -40.51 3.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.302 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.401 ' O ' ' C ' ' A' ' 10' ' ' LYS . 1.6 m 66.99 -73.49 0.08 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 108.283 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 8' ' ' ASP . 0.4 OUTLIER -39.86 -49.34 2.39 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.29 -179.971 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -69.68 -54.18 13.4 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.504 1.128 . . . . 0.0 111.016 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -49.42 -25.85 2.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 0.748 . . . . 0.0 110.26 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.401 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 91.9 m -90.68 59.15 4.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 108.3 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.4 m -94.54 -34.76 12.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.161 . . . . 0.0 110.38 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.577 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -70.02 -46.68 22.69 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 110.374 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . 0.577 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.02 -22.83 14.37 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.476 1.777 . . . . 0.0 110.984 -179.938 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 13' ' ' CYS . 6.9 m -112.92 24.99 11.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.442 1.089 . . . . 0.0 108.281 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.512 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.1 OUTLIER -77.55 -51.01 1.95 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 110.317 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . 0.512 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -75.02 -35.46 3.11 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.456 1.766 . . . . 0.0 110.974 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.499 HD22 ' HB3' ' A' ' 56' ' ' CYS . 2.0 tp -60.54 -63.2 1.38 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.446 1.091 . . . . 0.0 109.299 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 5.3 m -43.33 -55.06 4.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 110.397 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.04 -35.04 32.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.443 ' N ' ' O ' ' A' ' 20' ' ' LEU . 1.8 t -67.65 -56.26 10.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 1.124 . . . . 0.0 108.297 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -52.8 -47.65 67.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.287 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.406 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.4 OUTLIER -55.81 -68.78 0.17 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 110.321 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.3 OUTLIER -39.94 -40.33 1.0 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 0.0 109.333 179.957 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . 0.405 ' O ' ' C ' ' A' ' 28' ' ' ALA . 86.3 m -67.07 -60.41 2.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 108.342 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.405 ' C ' ' O ' ' A' ' 27' ' ' CYS . . . -40.21 -55.6 2.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.541 1.151 . . . . 0.0 109.286 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 12.6 mm-40 -50.49 -52.77 35.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.322 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -63.38 -30.44 71.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.03 179.943 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 70.1 m -96.87 47.0 1.04 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 108.352 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -74.89 -46.83 33.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.143 . . . . 0.0 110.324 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 11.1 p -109.47 38.55 2.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.13 . . . . 0.0 110.389 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 93.4 p -78.16 143.79 36.93 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.505 1.128 . . . . 0.0 110.011 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -64.8 -39.23 93.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -135.87 84.31 2.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.307 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 21.7 mtpt -40.77 -54.04 2.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.279 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -45.03 -61.17 1.73 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 109.266 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . 0.596 HG22 HD21 ' A' ' 43' ' ' ASN . 19.5 m -53.81 -60.54 3.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 110.377 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 12.9 t -44.96 -66.71 0.36 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 108.289 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -42.43 -57.27 2.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 110.307 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.66 -53.97 33.03 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.481 1.113 . . . . 0.0 110.25 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . 0.596 HD21 HG22 ' A' ' 39' ' ' THR . 20.6 m-20 -54.23 -45.95 72.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 109.304 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 10.9 t -63.59 -32.12 73.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 108.291 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -62.9 -21.51 66.07 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 11.0 tppt? -91.0 -24.32 20.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -49.28 -60.94 2.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.273 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 19.7 t0 -162.9 49.71 0.16 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.542 1.151 . . . . 0.0 109.286 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.7 m -137.9 20.68 2.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 108.327 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.527 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.7 OUTLIER -78.11 -50.28 1.81 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.12 . . . . 0.0 110.314 180.0 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.605 ' O ' HG23 ' A' ' 55' ' ' VAL . 18.2 Cg_endo -75.02 -23.39 13.8 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.48 1.779 . . . . 0.0 110.975 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 57.4 mt-30 -76.77 -50.25 13.98 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 110.286 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 31.2 t0 -59.72 -35.49 74.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.46 1.1 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 19.8 mttt -62.7 -58.08 8.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.569 1.168 . . . . 0.0 109.307 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.605 HG23 ' O ' ' A' ' 51' ' ' PRO . 79.8 t -48.54 -38.79 9.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.252 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' CYS . . . . . 0.499 ' HB3' HD22 ' A' ' 20' ' ' LEU . 26.8 t -71.49 -57.99 3.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 108.323 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -40.65 -44.49 2.15 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.145 . . . . 0.0 109.281 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -55.7 -61.44 2.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.4 ' SG ' ' CG ' ' A' ' 16' ' ' PRO . 48.6 t -46.16 -57.85 4.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 108.292 179.944 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' ARG . . . . . 0.449 ' CZ ' ' SG ' ' A' ' 56' ' ' CYS . 15.9 mtt85 -55.02 -38.92 68.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.436 1.085 . . . . 0.0 110.327 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.1 ttp -67.18 -53.77 27.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 110.97 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 1.6 mptt -61.65 -50.78 71.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 1.15 . . . . 0.0 109.282 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' CYS . . . . . 0.468 ' HA ' ' HB3' ' A' ' 66' ' ' ALA . 5.2 t -50.6 -43.69 56.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 108.304 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -47.04 -50.05 20.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 0.0 109.616 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.454 ' O ' ' N ' ' A' ' 68' ' ' ARG . 1.4 ttpp -77.98 -50.74 11.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 66' ' ' ALA . . . . . 0.468 ' HB3' ' HA ' ' A' ' 63' ' ' CYS . . . -47.35 -33.96 6.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 67' ' ' CYS . . . . . 0.656 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 1.8 t -78.69 -37.16 42.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.114 . . . . 0.0 108.306 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.454 ' N ' ' O ' ' A' ' 65' ' ' LYS . 0.0 OUTLIER -59.8 -46.5 89.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.107 . . . . 0.0 110.29 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.416 ' HB2' HH12 ' A' ' 68' ' ' ARG . . . -74.29 -10.14 59.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 109.252 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.656 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -71.26 -67.18 0.53 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 0.0 109.286 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . 0.406 ' ND2' ' HB2' ' A' ' 93' ' ' ASN . 40.7 m-80 -100.42 -63.86 1.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 72' ' ' CYS . . . . . 0.507 ' O ' ' HB2' ' A' ' 73' ' ' ALA . 71.1 m -55.62 173.73 0.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 108.315 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . 0.507 ' HB2' ' O ' ' A' ' 72' ' ' CYS . . . 175.19 -50.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 109.284 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -96.32 -40.57 9.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 109.99 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 18.6 mp0 -51.26 -21.47 2.13 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 110.286 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 2.5 m -126.35 102.35 26.89 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 108.307 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 -171.37 0.96 Allowed 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.46 1.768 . . . . 0.0 111.009 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.33 -44.65 68.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.35 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -92.24 -176.75 4.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 109.608 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER 63.71 126.69 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 110.265 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . 0.427 ' H ' ' CD2' ' A' ' 81' ' ' HIS . 3.1 p80 -105.6 -37.44 6.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.532 1.145 . . . . 0.0 109.648 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.76 60.9 1.69 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.333 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 7.6 t -66.21 150.6 48.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.978 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -47.6 -47.08 28.92 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.545 1.153 . . . . 0.0 109.31 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 85' ' ' THR . . . . . 0.411 ' O ' ' HB3' ' A' ' 88' ' ' ALA . 14.5 t -71.39 -47.66 54.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.403 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.411 ' O ' ' C ' ' A' ' 87' ' ' ARG . 20.0 t -54.76 -63.42 1.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 108.317 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . 0.411 ' C ' ' O ' ' A' ' 86' ' ' CYS . 46.3 mtp180 -38.21 -35.84 0.19 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 88' ' ' ALA . . . . . 0.427 ' O ' ' N ' ' A' ' 91' ' ' LYS . . . -75.28 -63.32 1.3 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . 0.449 ' O ' ' ND2' ' A' ' 93' ' ' ASN . 11.8 t -45.06 -52.51 8.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 108.293 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 90' ' ' MET . . . . . 0.455 ' O ' ' N ' ' A' ' 94' ' ' CYS . 52.4 mmm -49.82 -33.6 17.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.424 1.077 . . . . 0.0 111.036 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . 0.427 ' N ' ' O ' ' A' ' 88' ' ' ALA . 0.0 OUTLIER -85.05 -46.38 11.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . 0.419 ' N ' ' HD2' ' A' ' 91' ' ' LYS . 2.6 m -42.51 -28.02 0.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.417 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 93' ' ' ASN . . . . . 0.449 ' ND2' ' O ' ' A' ' 89' ' ' CYS . 0.4 OUTLIER -122.79 -57.21 1.73 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 109.307 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 94' ' ' CYS . . . . . 0.455 ' N ' ' O ' ' A' ' 90' ' ' MET . 0.9 OUTLIER -93.55 -143.55 0.23 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.522 1.139 . . . . 0.0 108.271 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 5.2 tttt . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 109.282 -179.986 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 2.7 pt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.273 -0.639 . . . . 0.0 109.273 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.6 t -140.88 117.5 10.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 110.018 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -161.55 143.66 11.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.545 1.153 . . . . 0.0 110.297 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER 51.1 179.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 110.998 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . 60.04 157.68 0.1 Allowed Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 177.76 8.16 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.538 1.809 . . . . 0.0 111.003 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -89.89 151.01 3.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.529 1.143 . . . . 0.0 109.26 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -105.52 172.16 6.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.245 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 62.5 m -145.76 -48.6 0.22 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 108.287 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.0 -64.31 0.81 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -58.31 -60.99 7.93 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.513 1.133 . . . . 0.0 110.993 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.2 mm100 -41.36 -32.44 0.31 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 0.768 . . . . 0.0 110.262 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 69.8 m -90.92 65.07 5.61 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.138 . . . . 0.0 108.29 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.448 ' O ' ' N ' ' A' ' 18' ' ' GLU . 3.1 m -108.14 -46.44 3.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.434 1.084 . . . . 0.0 110.408 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.583 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -65.35 -46.68 70.81 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.56 1.162 . . . . 0.0 110.39 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . 0.583 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -74.99 -7.77 19.48 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.535 1.808 . . . . 0.0 110.983 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 66.8 m -125.76 18.61 7.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 108.319 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.483 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.4 OUTLIER -69.86 -56.45 7.55 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.305 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . 0.483 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.95 -28.42 9.28 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.514 1.797 . . . . 0.0 110.988 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.709 HD22 ' O ' ' A' ' 20' ' ' LEU . 0.1 OUTLIER -69.04 -58.25 4.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.101 . . . . 0.0 109.267 -179.935 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.656 ' N ' HD13 ' A' ' 20' ' ' LEU . 23.9 m -53.57 -51.46 62.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.391 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.91 -41.37 45.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.105 . . . . 0.0 109.279 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -59.64 -56.31 23.44 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.538 1.149 . . . . 0.0 108.304 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 2.1 mttm -57.35 -46.74 83.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.284 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.416 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.2 OUTLIER -55.18 -67.27 0.29 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 110.308 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.416 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.44 -37.77 0.5 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 85.3 m -70.39 -58.95 3.17 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.473 1.108 . . . . 0.0 108.298 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -41.18 -50.37 3.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 27.6 mm-40 -53.3 -56.13 19.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.339 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.59 -31.63 70.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.006 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.405 ' O ' ' CG ' ' A' ' 37' ' ' LYS . 73.1 m -101.45 53.85 0.83 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 108.308 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -78.22 -64.86 1.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 110.324 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.656 HG23 ' O ' ' A' ' 33' ' ' THR . 12.0 t -101.64 50.95 0.84 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.474 1.108 . . . . 0.0 110.434 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -97.98 140.55 32.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.549 1.156 . . . . 0.0 110.036 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -42.08 -70.43 0.11 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.328 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 44.9 m-20 -105.74 92.19 4.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 109.311 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.405 ' CG ' ' O ' ' A' ' 31' ' ' CYS . 0.0 OUTLIER -58.47 -48.86 79.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.428 1.08 . . . . 0.0 109.272 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -48.37 -62.03 1.7 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.107 . . . . 0.0 109.269 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 60.6 m -55.3 -53.19 59.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 110.418 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 6.3 t -43.92 -59.75 2.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 108.28 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' ARG . . . . . 0.45 ' O ' ' N ' ' A' ' 45' ' ' LYS . 10.8 mtm180 -55.32 -54.05 48.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 0.0 110.26 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -44.46 -56.95 3.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.11 . . . . 0.0 110.302 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 2.1 m-20 -55.87 -43.47 77.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.555 1.16 . . . . 0.0 109.306 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 5.1 t -65.76 -23.16 66.67 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.123 . . . . 0.0 108.276 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 41' ' ' ARG . 0.0 OUTLIER -71.82 -38.42 70.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 109.302 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -87.19 -11.34 50.15 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.535 1.147 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -60.88 -56.18 24.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.107 . . . . 0.0 109.298 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 8.1 t0 -161.63 47.44 0.19 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.096 . . . . 0.0 109.332 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -149.81 32.83 0.69 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.519 1.137 . . . . 0.0 108.283 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.555 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 1.1 mt-10 -78.07 -48.68 2.03 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 110.311 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.555 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.98 -31.54 6.16 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.491 1.785 . . . . 0.0 111.013 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 56.3 mt-30 -68.39 -53.84 21.19 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.464 1.102 . . . . 0.0 110.302 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -54.08 -35.48 62.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 109.27 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -66.0 -61.53 1.99 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.354 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.584 ' O ' ' HB3' ' A' ' 58' ' ' ALA . 39.9 t -42.16 -51.29 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.29 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' CYS . . . . . 0.514 ' SG ' HD12 ' A' ' 20' ' ' LEU . 16.4 t -51.34 -62.52 1.57 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 0.0 108.306 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -41.02 -49.67 3.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.476 1.11 . . . . 0.0 109.297 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.584 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -46.34 -52.88 11.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.273 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 45.6 t -51.93 -61.84 2.01 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 0.0 108.268 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 1.5 mtm105 -52.0 -31.61 30.29 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.462 1.101 . . . . 0.0 110.326 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.6 ttp -76.71 -34.49 58.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.988 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' LYS . . . . . 0.432 ' N ' ' O ' ' A' ' 58' ' ' ALA . 0.1 OUTLIER -76.91 -56.71 4.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.298 -179.993 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 25.3 t -41.85 -56.8 2.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 108.3 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.6 t60 -41.94 -68.96 0.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.622 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 18.4 mtmt -52.71 -52.9 54.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.257 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 66' ' ' ALA . . . . . 0.407 ' O ' ' N ' ' A' ' 70' ' ' ALA . . . -44.39 -58.8 2.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.92 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 67' ' ' CYS . . . . . 0.461 ' HA ' ' HB3' ' A' ' 70' ' ' ALA . 3.9 t -45.02 -54.68 6.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 108.323 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 21.0 ttp180 -45.34 -33.26 2.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 110.27 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.4 ' N ' ' O ' ' A' ' 66' ' ' ALA . . . -89.83 -32.63 16.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.461 ' HB3' ' HA ' ' A' ' 67' ' ' CYS . . . -72.92 -84.69 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -58.63 -70.71 0.14 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.349 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 63.9 m -67.27 164.74 17.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 108.275 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -171.9 -58.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 1.137 . . . . 0.0 109.27 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -79.57 -33.84 41.39 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 0.0 109.957 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.0 mp0 -69.56 -13.99 62.61 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.133 . . . . 0.0 110.305 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -143.77 99.89 5.13 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 108.3 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -70.0 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.481 1.78 . . . . 0.0 110.995 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 50.4 tptt -157.75 -57.85 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . 0.444 ' O ' ' N ' ' A' ' 81' ' ' HIS . 0.5 OUTLIER -73.69 -178.13 3.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 109.632 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . 0.432 ' HB2' ' O ' ' A' ' 79' ' ' HIS . 4.5 mm-40 68.68 -59.0 0.47 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 110.295 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . 0.444 ' N ' ' O ' ' A' ' 79' ' ' HIS . 15.3 m-70 73.36 -59.34 0.57 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.458 1.099 . . . . 0.0 109.622 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.0 53.52 0.69 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.305 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 5.3 t -68.15 160.04 29.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 109.958 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -48.96 -58.59 4.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 7.1 t -62.05 -44.81 95.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.48 1.113 . . . . 0.0 110.393 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.4 ' O ' ' N ' ' A' ' 89' ' ' CYS . 29.9 t -53.91 -66.56 0.37 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 108.278 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . 0.449 ' O ' ' N ' ' A' ' 91' ' ' LYS . 46.1 mtp180 -45.5 -43.93 12.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.123 . . . . 0.0 110.284 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -62.07 -39.28 91.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.272 -179.954 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . 0.401 ' SG ' ' ND2' ' A' ' 93' ' ' ASN . 21.1 t -70.83 -56.7 5.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 108.283 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 68.1 mtp -59.2 -27.84 66.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 111.023 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . 0.449 ' N ' ' O ' ' A' ' 87' ' ' ARG . 0.0 OUTLIER -50.04 -47.88 53.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.348 179.975 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.0 m -100.54 -58.55 1.88 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 0.0 110.422 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 93' ' ' ASN . . . . . 0.401 ' ND2' ' SG ' ' A' ' 89' ' ' CYS . 26.4 m-80 -44.69 -54.84 5.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 109.349 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 61.4 m -96.14 79.04 3.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.114 . . . . 0.0 108.247 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.151 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 3.3 mp . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.2 m -53.04 -55.83 20.8 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.988 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 63.29 146.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.591 ' CE1' ' OD1' ' A' ' 93' ' ' ASN . 0.2 OUTLIER -39.15 -52.74 1.9 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.1 . . . . 0.0 110.999 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . 64.2 95.23 0.05 OUTLIER Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 153.12 41.67 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.522 1.801 . . . . 0.0 111.035 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 48.1 t -54.34 -24.42 12.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 0.0 109.308 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 22.5 m-20 59.95 154.38 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.134 . . . . 0.0 109.281 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 32.4 m -138.37 -52.08 0.59 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.457 1.098 . . . . 0.0 108.309 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 1.3 tttp -45.09 -70.09 0.11 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.118 . . . . 0.0 109.313 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -48.78 -62.57 4.43 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.537 1.148 . . . . 0.0 110.988 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 3.7 mm100 -41.29 -37.93 1.07 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.551 0.795 . . . . 0.0 110.328 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.401 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 84.7 m -84.35 61.23 6.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 108.289 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.5 m -94.62 -33.39 13.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 110.371 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.585 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -72.93 -46.48 8.6 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.574 1.172 . . . . 0.0 110.377 -179.958 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . 0.585 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -74.96 -17.92 19.25 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.513 1.796 . . . . 0.0 111.031 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 13' ' ' CYS . 8.6 m -117.36 23.01 12.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 108.302 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.508 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.3 OUTLIER -76.66 -51.5 2.34 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 110.261 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . 0.508 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -75.01 -36.04 2.78 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.503 1.791 . . . . 0.0 110.973 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.661 HD13 ' HA ' ' A' ' 53' ' ' ASP . 1.9 tp -60.08 -65.39 0.69 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.088 . . . . 0.0 109.327 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.3 m -41.07 -59.81 1.38 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 110.36 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.43 -39.29 47.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.317 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.415 ' N ' ' O ' ' A' ' 20' ' ' LEU . 1.8 t -54.34 -58.35 7.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 108.285 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 9.1 mtpp -59.55 -53.5 57.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.343 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.413 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -49.02 -64.59 0.76 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.508 1.13 . . . . 0.0 110.264 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.413 ' C ' ' O ' ' A' ' 25' ' ' GLU . 10.3 tttt -39.41 -41.66 0.98 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.293 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . 0.405 ' O ' ' N ' ' A' ' 30' ' ' SER . 2.9 m -72.51 -56.42 5.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 108.294 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -42.94 -47.94 5.79 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 23.4 mm-40 -63.69 -39.71 94.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . 0.405 ' N ' ' O ' ' A' ' 27' ' ' CYS . 0.2 OUTLIER -90.79 23.02 3.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 0.0 110.005 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.49 ' O ' ' CB ' ' A' ' 37' ' ' LYS . 2.3 m -161.01 35.58 0.15 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 108.315 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -82.65 -62.47 1.6 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.294 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 58.0 p -49.36 -26.89 3.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 110.426 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -46.36 139.02 5.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.159 . . . . 0.0 110.081 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -60.72 -44.3 96.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 109.336 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -116.59 56.46 0.79 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.316 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.49 ' CB ' ' O ' ' A' ' 31' ' ' CYS . 0.3 OUTLIER -41.39 -35.74 0.72 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.13 . . . . 0.0 109.265 -179.953 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -50.04 -63.54 1.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . 0.406 ' O ' ' N ' ' A' ' 43' ' ' ASN . 25.7 m -39.69 -57.76 1.46 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 110.406 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.447 ' O ' ' N ' ' A' ' 43' ' ' ASN . 38.9 t -56.97 -64.23 0.95 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 108.299 179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 69.3 mtp180 -41.2 -46.42 3.1 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.139 . . . . 0.0 110.351 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 86.2 mtm180 -69.93 -36.75 75.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.292 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . 0.447 ' N ' ' O ' ' A' ' 40' ' ' CYS . 0.8 OUTLIER -66.88 -22.84 65.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.156 . . . . 0.0 109.265 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 12.3 t -62.72 -30.48 71.45 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 108.32 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -61.48 -33.33 73.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.326 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 20.7 mmtm -95.47 -13.61 24.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.103 . . . . 0.0 109.256 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -61.54 -60.88 3.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.341 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -172.95 47.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 109.296 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 2.4 m -137.02 18.06 3.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 108.321 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.541 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.4 OUTLIER -62.91 -49.49 81.62 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 110.335 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.541 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.4 Cg_endo -74.99 -35.58 3.07 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.512 1.796 . . . . 0.0 111.027 179.941 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 76.0 mt-30 -64.71 -51.03 64.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 110.263 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . 0.661 ' HA ' HD13 ' A' ' 20' ' ' LEU . 7.5 t70 -56.97 -39.25 74.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 21.5 mttm -60.38 -61.8 2.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.495 HG23 ' O ' ' A' ' 51' ' ' PRO . 71.4 t -40.87 -32.4 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.306 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' CYS . . . . . 0.553 ' HB3' HD22 ' A' ' 20' ' ' LEU . 15.9 t -78.39 -54.32 6.31 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.397 1.061 . . . . 0.0 108.279 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -42.44 -58.98 2.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -40.42 -60.54 1.08 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 42.0 t -45.08 -57.23 4.02 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.53 1.144 . . . . 0.0 108.322 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' ARG . . . . . 0.447 ' HB3' ' NH1' ' A' ' 60' ' ' ARG . 7.6 mtp-105 -55.46 -39.47 70.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.125 . . . . 0.0 110.275 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -66.68 -47.99 70.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.982 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.65 -55.98 14.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 0.0 109.316 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' CYS . . . . . 0.406 ' O ' ' C ' ' A' ' 64' ' ' HIS . 37.9 t -42.74 -59.27 2.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 108.293 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.406 ' C ' ' O ' ' A' ' 63' ' ' CYS . 0.5 OUTLIER -39.65 -54.28 2.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.58 1.175 . . . . 0.0 109.583 -179.98 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 13.6 ttpt -65.57 -44.84 85.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.557 1.161 . . . . 0.0 109.309 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 66' ' ' ALA . . . . . . . . . . . . . . . -53.41 -59.81 4.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 0.0 109.28 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 67' ' ' CYS . . . . . 0.504 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 42.5 t -49.02 -47.32 44.62 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 0.0 108.283 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.402 ' O ' ' O ' ' A' ' 72' ' ' CYS . 0.0 OUTLIER -57.05 -45.57 83.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 110.319 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -80.81 3.43 22.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 109.293 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.504 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -95.53 -57.05 2.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.273 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . 0.417 ' O ' ' N ' ' A' ' 73' ' ' ALA . 0.8 OUTLIER -102.41 -62.97 1.2 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.441 1.088 . . . . 0.0 109.351 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 72' ' ' CYS . . . . . 0.402 ' O ' ' O ' ' A' ' 68' ' ' ARG . 5.4 m -70.6 62.9 0.26 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 108.271 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . 0.417 ' N ' ' O ' ' A' ' 71' ' ' ASN . . . -80.33 -41.86 24.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 109.294 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -92.14 -43.98 9.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.97 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 5.9 mp0 -49.24 -29.39 5.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 110.314 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 3.6 m -115.73 102.24 54.13 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 108.32 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -177.41 3.43 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.48 1.779 . . . . 0.0 110.981 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 13.5 tttp -78.33 -60.48 2.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 1.3 t-80 -43.31 -71.12 0.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 0.0 109.584 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.12 -177.22 1.63 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.325 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 62.2 m-70 -152.06 -47.71 0.11 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.121 . . . . 0.0 109.622 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.92 72.53 0.78 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.132 . . . . 0.0 109.306 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 22.3 p -91.46 157.03 17.28 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 109.994 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 -56.1 -41.44 75.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.318 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 2.0 t -67.97 -39.64 83.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 110.377 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 48.9 t -66.92 -59.44 3.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 108.315 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 33.2 mtp85 -43.43 -53.85 5.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 110.283 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 88' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 92' ' ' THR . . . -58.69 -45.85 88.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.268 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 54.0 t -55.22 -47.49 75.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 108.327 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 24.3 mtp -67.7 -36.4 80.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 110.974 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 35.7 tttt -76.05 -16.65 59.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.251 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . 0.634 HG22 ' OD1' ' A' ' 93' ' ' ASN . 50.0 m -81.52 -58.34 3.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.533 1.146 . . . . 0.0 110.383 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 93' ' ' ASN . . . . . 0.634 ' OD1' HG22 ' A' ' 92' ' ' THR . 0.0 OUTLIER -155.54 80.16 1.03 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 109.321 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 94' ' ' CYS . . . . . 0.403 ' SG ' ' OD1' ' A' ' 71' ' ' ASN . 0.0 OUTLIER 173.26 75.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 108.32 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.323 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 3.5 mt . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -155.52 117.23 4.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.56 1.162 . . . . 0.0 109.981 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 39.84 65.53 0.71 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 110.305 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.53 ' O ' ' HB3' ' A' ' 5' ' ' ALA . 7.0 t80 -177.53 163.15 1.92 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.102 . . . . 0.0 111.037 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.53 ' HB3' ' O ' ' A' ' 4' ' ' PHE . . . 72.79 160.6 0.16 Allowed Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.12 . . . . 0.0 109.277 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 138.77 23.46 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.489 1.784 . . . . 0.0 110.97 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 47.2 t -65.41 119.32 9.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.301 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . 0.467 ' O ' ' N ' ' A' ' 10' ' ' LYS . 0.5 OUTLIER -64.56 -41.6 96.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.352 179.952 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.44 ' O ' ' N ' ' A' ' 13' ' ' CYS . 15.0 m 66.31 -74.17 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 108.286 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.467 ' N ' ' O ' ' A' ' 8' ' ' ASP . 11.5 tttt -39.1 -58.14 1.19 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.305 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -66.62 -50.02 51.65 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.512 1.133 . . . . 0.0 111.006 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.5 mm-40 -53.3 -22.49 7.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 0.763 . . . . 0.0 110.279 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.44 ' N ' ' O ' ' A' ' 9' ' ' CYS . 79.3 m -90.87 61.49 4.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 108.288 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 2.3 m -94.21 -37.95 11.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 110.434 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.577 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -67.56 -46.21 47.04 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.128 . . . . 0.0 110.381 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . 0.577 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -74.98 -22.1 15.21 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.522 1.801 . . . . 0.0 110.997 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . 0.426 ' HB3' HD23 ' A' ' 20' ' ' LEU . 6.8 m -114.84 30.49 7.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.105 . . . . 0.0 108.283 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.501 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.3 OUTLIER -77.72 -51.31 1.83 Allowed Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 110.302 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . 0.501 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -75.02 -36.31 2.61 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.486 1.782 . . . . 0.0 110.976 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.478 HD22 ' CB ' ' A' ' 56' ' ' CYS . 2.6 tp -57.87 -59.75 4.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.445 1.091 . . . . 0.0 109.31 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.8 m -46.81 -62.3 1.45 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.442 1.089 . . . . 0.0 110.4 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.98 -25.87 3.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.297 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.402 ' CB ' ' O ' ' A' ' 20' ' ' LEU . 2.0 t -71.79 -50.62 28.23 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.438 1.086 . . . . 0.0 108.345 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 6.2 mtpm? -54.55 -49.91 69.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.288 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.406 ' O ' ' C ' ' A' ' 26' ' ' LYS . 2.0 mm-40 -52.89 -68.86 0.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 110.299 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.406 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.1 OUTLIER -39.81 -38.73 0.7 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 0.0 109.317 179.959 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . 0.41 ' O ' ' N ' ' A' ' 31' ' ' CYS . 1.8 m -69.47 -58.26 4.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 108.298 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -40.17 -43.33 1.63 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.149 . . . . 0.0 109.295 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 43.8 mm-40 -64.37 -54.7 28.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 110.272 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.22 -28.29 67.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.99 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.41 ' N ' ' O ' ' A' ' 27' ' ' CYS . 62.0 m -105.67 52.99 0.72 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 108.274 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -87.25 -64.43 1.15 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.557 1.161 . . . . 0.0 110.34 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 67.0 p -65.96 -26.0 67.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.357 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.1 m -46.7 122.24 4.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.095 . . . . 0.0 109.984 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -56.61 -68.3 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.305 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 -72.37 65.52 0.63 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 109.332 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 9.6 ttmt -44.03 -63.8 0.79 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.9 mptt -41.47 -69.26 0.14 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 109.3 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 35.7 m -43.24 -55.83 3.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 0.0 110.442 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.456 ' O ' ' N ' ' A' ' 44' ' ' CYS . 9.0 t -49.71 -63.17 1.19 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 108.306 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 46.0 mtp180 -50.38 -40.9 50.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.465 1.103 . . . . 0.0 110.319 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.7 -56.56 20.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 110.315 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . 0.878 ' O ' ' HB2' ' A' ' 47' ' ' ALA . 4.7 m-80 -69.38 -19.85 63.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.544 1.153 . . . . 0.0 109.265 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' CYS . . . . . 0.456 ' N ' ' O ' ' A' ' 40' ' ' CYS . 6.1 t -79.43 -23.94 42.81 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 108.297 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . 0.429 ' O ' ' N ' ' A' ' 49' ' ' CYS . 22.0 ttpt -78.21 -56.28 4.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.74 -6.6 42.51 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.878 ' HB2' ' O ' ' A' ' 43' ' ' ASN . . . -70.56 -62.24 1.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.31 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 23.6 p-10 -118.93 -29.92 5.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 0.0 109.268 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 45' ' ' LYS . 1.6 m -82.99 51.39 1.93 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 108.357 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.456 ' CB ' ' HD3' ' A' ' 51' ' ' PRO . 0.1 OUTLIER -86.27 -55.33 0.38 Allowed Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 0.0 110.281 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.456 ' HD3' ' CB ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.93 -39.09 1.35 Allowed 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.52 1.8 . . . . 0.0 111.025 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 66.8 mt-30 -58.97 -44.39 91.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 110.309 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . 0.445 ' HA ' HD13 ' A' ' 20' ' ' LEU . 10.5 t70 -62.77 -40.22 96.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 109.29 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 3.5 mtpt -60.84 -60.13 4.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 26.1 t -43.16 -32.77 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 109.274 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' CYS . . . . . 0.478 ' CB ' HD22 ' A' ' 20' ' ' LEU . 42.7 t -78.38 -56.66 4.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.129 . . . . 0.0 108.305 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.401 ' C ' ' O ' ' A' ' 56' ' ' CYS . 16.3 t0 -40.07 -57.57 1.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 109.307 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -43.15 -55.48 3.89 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.297 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 36.0 t -50.08 -58.57 5.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 108.277 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' ARG . . . . . 0.436 ' CZ ' ' SG ' ' A' ' 56' ' ' CYS . 9.5 mtt85 -54.4 -36.03 63.51 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.496 1.123 . . . . 0.0 110.322 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.4 ' N ' ' O ' ' A' ' 57' ' ' ASP . 2.2 ttp -69.71 -55.96 8.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.99 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 66' ' ' ALA . 0.3 OUTLIER -60.03 -55.96 27.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.129 . . . . 0.0 109.318 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' CYS . . . . . . . . . . . . . 5.1 t -48.76 -42.63 36.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.565 1.165 . . . . 0.0 108.306 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 -56.87 -56.19 24.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.103 . . . . 0.0 109.589 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 15.9 ttmt -64.87 -24.84 67.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 109.31 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 66' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 70' ' ' ALA . . . -74.31 -56.72 4.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 26.1 t -62.16 -17.28 57.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.462 1.101 . . . . 0.0 108.339 179.936 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.433 ' HG2' ' CB ' ' A' ' 76' ' ' CYS . 6.2 ttm180 -91.55 -42.25 10.34 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 110.315 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -87.37 3.27 47.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 66' ' ' ALA . . . -108.95 -83.2 0.56 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.321 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 5.8 m-80 -53.56 -72.18 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 72' ' ' CYS . . . . . 0.606 ' O ' ' HB3' ' A' ' 73' ' ' ALA . 89.6 m -57.24 -89.53 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 108.333 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . 0.606 ' HB3' ' O ' ' A' ' 72' ' ' CYS . . . 77.89 -64.27 0.3 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 0.0 109.266 179.938 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -77.23 -57.24 3.94 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 110.051 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 17.2 mm-40 -53.68 -25.5 18.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.289 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 76' ' ' CYS . . . . . 0.474 ' SG ' ' CB ' ' A' ' 72' ' ' CYS . 21.9 m -112.52 99.54 47.56 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 108.299 179.925 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -164.79 0.25 Allowed 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.523 1.801 . . . . 0.0 111.013 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . 0.503 ' HE3' ' CE1' ' A' ' 79' ' ' HIS . 1.8 pttt -90.73 153.67 20.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . 0.503 ' CE1' ' HE3' ' A' ' 78' ' ' LYS . 39.1 m170 67.82 -66.92 0.2 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 0.0 109.582 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . 0.464 ' N ' ' O ' ' A' ' 78' ' ' LYS . 0.4 OUTLIER -42.7 95.48 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 110.336 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . 0.598 ' CD2' ' O ' ' A' ' 81' ' ' HIS . 0.2 OUTLIER -80.58 116.91 20.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 109.633 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.8 mppt? 59.1 65.26 1.23 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.12 . . . . 0.0 109.324 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.41 ' N ' ' HB3' ' A' ' 86' ' ' CYS . 0.1 OUTLIER -65.26 160.39 21.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.524 1.14 . . . . 0.0 109.99 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -53.91 -56.07 21.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.254 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -67.14 -25.34 66.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 110.412 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.442 ' O ' ' N ' ' A' ' 89' ' ' CYS . 44.3 t -70.04 -65.32 0.74 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 108.274 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 46.1 mtp180 -41.93 -33.73 0.58 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.342 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -70.26 -47.8 59.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.298 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . 0.442 ' N ' ' O ' ' A' ' 86' ' ' CYS . 0.6 OUTLIER -60.75 -61.24 2.73 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 108.261 -179.958 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 38.7 mtp -51.48 -21.4 2.38 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.468 1.105 . . . . 0.0 110.977 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 12.5 ttpt -52.73 -55.07 25.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.155 . . . . 0.0 109.313 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 1.9 m -99.06 -48.51 4.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 110.368 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 2.3 m-80 -50.79 -36.04 34.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.289 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 1.5 t -131.69 -143.53 0.23 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 108.317 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.353 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.5 t -62.96 -49.84 73.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.989 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 12.7 mt-10 59.1 168.96 0.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.457 1.098 . . . . 0.0 110.305 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -83.31 111.97 19.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 110.997 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -114.19 157.78 41.37 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.458 1.099 . . . . 0.0 109.289 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 -173.42 1.56 Allowed 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.502 1.791 . . . . 0.0 110.966 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.738 HG21 ' HA ' ' A' ' 67' ' ' CYS . 50.9 t -85.09 -32.22 7.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.137 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 10.9 t70 62.41 136.37 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.436 1.085 . . . . 0.0 109.339 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.44 ' O ' ' N ' ' A' ' 11' ' ' GLY . 98.1 m -127.69 -173.04 2.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 108.243 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 79.3 tttt 66.26 -74.86 0.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . 0.44 ' N ' ' O ' ' A' ' 9' ' ' CYS . . . -60.6 -38.9 95.73 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.434 1.084 . . . . 0.0 111.037 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -67.8 -23.62 65.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 0.765 . . . . 0.0 110.332 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.406 ' O ' ' SG ' ' A' ' 17' ' ' CYS . 68.8 m -96.77 62.81 1.95 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 108.288 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.446 ' O ' ' N ' ' A' ' 18' ' ' GLU . 1.8 m -94.54 -44.27 7.93 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 110.383 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.591 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -61.47 -46.02 94.36 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 110.404 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . 0.591 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.4 Cg_endo -74.99 -20.26 17.07 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.477 1.777 . . . . 0.0 111.005 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . 0.707 ' HB3' HD12 ' A' ' 20' ' ' LEU . 12.4 m -116.73 30.11 7.53 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.435 1.084 . . . . 0.0 108.301 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.507 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.2 OUTLIER -74.32 -57.72 2.11 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 110.29 179.978 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . 0.507 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.96 -25.67 11.73 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.462 1.769 . . . . 0.0 110.996 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.739 HD13 ' N ' ' A' ' 21' ' ' THR . 0.1 OUTLIER -69.94 -53.48 17.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.739 ' N ' HD13 ' A' ' 20' ' ' LEU . 16.5 m -57.52 -51.03 71.12 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.515 1.135 . . . . 0.0 110.36 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.71 -39.01 35.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -64.48 -61.22 2.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 108.321 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.73 -47.28 50.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.298 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -55.6 -68.36 0.21 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 110.311 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 25' ' ' GLU . 1.7 tmtt? -39.65 -43.16 1.31 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.148 . . . . 0.0 109.297 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . 0.421 ' O ' ' N ' ' A' ' 31' ' ' CYS . 67.9 m -61.39 -58.9 6.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 108.287 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -42.24 -57.19 2.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 7.8 mm-40 -52.73 -56.6 14.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 110.333 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -59.11 -19.27 43.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.551 1.157 . . . . 0.0 110.013 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.421 ' N ' ' O ' ' A' ' 27' ' ' CYS . 94.7 m -115.7 57.12 0.75 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 108.308 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . 0.463 ' O ' HG22 ' A' ' 33' ' ' THR . 2.2 mt-10 -82.96 121.31 26.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 0.0 110.247 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.463 HG22 ' O ' ' A' ' 32' ' ' GLU . 14.7 t 42.1 31.77 0.26 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.382 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -78.92 145.3 34.16 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 109.988 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -49.74 114.18 1.01 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.276 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 4.6 m-20 68.52 58.66 0.41 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.277 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 12.0 ttmt -41.88 -55.37 3.11 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.124 . . . . 0.0 109.264 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 6.1 mptt -42.72 -63.39 0.79 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 37.9 m -51.31 -55.94 15.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.584 1.178 . . . . 0.0 110.413 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 15.2 t -44.54 -63.31 0.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 108.274 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 12.6 mtp180 -54.68 -47.76 73.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 110.338 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.12 -49.54 51.45 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 110.312 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -59.96 -45.12 93.69 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.496 1.123 . . . . 0.0 109.312 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' CYS . . . . . 0.518 ' O ' ' HB3' ' A' ' 47' ' ' ALA . 34.8 t -61.99 -40.72 96.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.462 1.101 . . . . 0.0 108.272 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.0 -28.14 49.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 109.274 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -86.13 -23.53 26.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.322 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.518 ' HB3' ' O ' ' A' ' 44' ' ' CYS . . . -46.13 -58.89 3.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.254 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 13.9 t0 -169.01 43.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -131.78 20.8 4.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 108.295 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.526 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.2 OUTLIER -77.84 -50.1 1.96 Allowed Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.573 1.17 . . . . 0.0 110.298 -179.999 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.526 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -75.02 -23.04 14.15 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.48 1.779 . . . . 0.0 110.988 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 35.1 mt-30 -77.19 -51.33 11.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 110.282 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 13.4 t70 -58.06 -30.39 66.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 0.0 109.322 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.5 mtpt -69.87 -62.07 1.53 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.335 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.445 ' O ' ' HB3' ' A' ' 58' ' ' ALA . 16.5 t -44.93 -48.69 2.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' CYS . . . . . . . . . . . . . 37.7 t -58.24 -55.52 33.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 108.316 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.403 ' O ' ' N ' ' A' ' 61' ' ' MET . 0.1 OUTLIER -40.53 -49.99 2.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.476 1.11 . . . . 0.0 109.314 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.445 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -47.52 -63.58 1.01 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.278 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 16.5 t -42.87 -54.67 4.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.463 1.102 . . . . 0.0 108.295 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 5.5 mtt180 -57.92 -36.4 72.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.433 1.083 . . . . 0.0 110.315 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.444 ' N ' ' O ' ' A' ' 58' ' ' ALA . 2.2 ttp -71.82 -34.29 69.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 111.004 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' LYS . . . . . 0.402 ' O ' ' C ' ' A' ' 63' ' ' CYS . 0.0 OUTLIER -79.99 -55.57 4.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.314 179.991 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' CYS . . . . . 0.402 ' C ' ' O ' ' A' ' 62' ' ' LYS . 48.0 t -41.92 -50.46 4.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 108.258 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -47.26 -68.96 0.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 0.0 109.63 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 10.4 mtmm -53.83 -53.5 51.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 109.297 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 66' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 70' ' ' ALA . . . -44.56 -57.13 3.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 109.31 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 67' ' ' CYS . . . . . 0.738 ' HA ' HG21 ' A' ' 7' ' ' VAL . 8.5 t -48.9 -48.99 42.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 108.304 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 6.5 ttm180 -57.28 -45.33 84.18 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.455 1.097 . . . . 0.0 110.336 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -82.13 4.05 24.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.561 1.163 . . . . 0.0 109.308 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.454 ' HB3' HG21 ' A' ' 7' ' ' VAL . . . -99.93 -66.7 0.89 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.334 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 78.4 m-20 -88.35 -54.96 3.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 32.0 m -71.04 61.81 0.28 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 108.329 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -93.26 -16.63 24.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.254 -179.924 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.4 t -106.27 -26.43 11.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 110.017 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -87.9 -2.85 58.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 110.31 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.8 m -150.31 92.36 4.02 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 108.297 -179.945 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 -164.21 0.22 Allowed 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.523 1.801 . . . . 0.0 111.003 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -40.25 -65.51 0.4 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.482 1.114 . . . . 0.0 109.271 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 55.7 m170 -114.34 103.55 11.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 109.59 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . 0.428 ' OE1' ' N ' ' A' ' 83' ' ' SER . 2.9 pp20? -90.25 -38.9 13.11 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.143 . . . . 0.0 110.329 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . 0.515 ' O ' ' C ' ' A' ' 82' ' ' LYS . 5.8 p80 43.73 87.24 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.625 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.515 ' C ' ' O ' ' A' ' 81' ' ' HIS . 0.0 OUTLIER 30.89 80.13 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 0.0 109.315 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.428 ' N ' ' OE1' ' A' ' 80' ' ' GLU . 7.4 t -94.72 158.18 15.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.555 1.159 . . . . 0.0 110.029 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 24.7 t0 -81.15 -36.48 30.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 109.282 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -76.66 -25.01 53.27 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.456 1.098 . . . . 0.0 110.382 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 46.0 t -74.89 -69.35 0.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 108.343 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 83.7 mtt180 -42.0 -34.72 0.74 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 110.349 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 88' ' ' ALA . . . . . 0.412 ' O ' ' CB ' ' A' ' 91' ' ' LYS . . . -63.39 -53.18 56.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 5.8 t -56.79 -58.96 5.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.097 . . . . 0.0 108.274 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 35.9 mtp -47.71 -30.41 3.81 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 0.0 111.001 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . 0.412 ' CB ' ' O ' ' A' ' 88' ' ' ALA . 11.0 tttp -45.46 -53.51 8.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.572 1.17 . . . . 0.0 109.347 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.4 m -103.33 -57.71 2.0 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 110.419 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 7.6 m-80 -42.74 -44.63 4.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 93.7 m -115.43 68.92 0.72 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 108.301 179.951 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 3.2 mp . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -175.06 155.45 1.98 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 110.018 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -137.95 77.32 1.62 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.154 . . . . 0.0 110.282 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -132.48 -54.96 0.96 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.549 1.155 . . . . 0.0 111.001 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.418 ' HB1' ' HD2' ' A' ' 6' ' ' PRO . . . -53.44 161.36 1.5 Allowed Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 109.304 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.418 ' HD2' ' HB1' ' A' ' 5' ' ' ALA . 18.3 Cg_endo -75.04 141.06 26.07 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.477 1.778 . . . . 0.0 110.945 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.873 HG12 ' H ' ' A' ' 9' ' ' CYS . 93.2 t -63.69 -73.8 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.276 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 60.5 m-20 63.92 18.36 11.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.873 ' H ' HG12 ' A' ' 7' ' ' VAL . 0.1 OUTLIER 42.66 67.07 0.66 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 108.31 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -102.47 -81.02 0.5 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 109.364 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -70.78 -6.92 60.6 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.449 1.093 . . . . 0.0 111.026 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 5.8 tp-100 -94.82 -31.71 13.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 0.772 . . . . 0.0 110.308 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 52.9 m -96.12 56.28 1.63 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 108.293 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 21.4 m -95.44 -30.36 13.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 110.366 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.586 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -74.06 -46.6 6.47 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 110.389 -179.992 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . 0.586 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.01 -21.61 15.67 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.479 1.778 . . . . 0.0 110.959 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 20.2 m -110.12 15.31 22.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 108.267 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.523 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.7 OUTLIER -71.52 -50.46 10.51 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.476 1.11 . . . . 0.0 110.321 -179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . 0.523 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -75.01 -33.62 4.43 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.504 1.791 . . . . 0.0 110.996 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.579 HD13 ' HA ' ' A' ' 53' ' ' ASP . 2.8 tp -61.08 -58.74 7.12 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.304 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 5.6 m -51.75 -54.95 22.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 110.391 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.31 -28.04 7.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.296 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.406 ' O ' ' SG ' ' A' ' 27' ' ' CYS . 1.8 t -68.53 -49.39 59.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 108.258 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.5 mtpm? -59.68 -49.88 76.02 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.534 1.146 . . . . 0.0 109.313 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.404 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.5 OUTLIER -55.02 -68.91 0.15 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 110.313 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 25' ' ' GLU . 5.6 tttt -40.03 -49.38 2.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.256 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . 0.406 ' SG ' ' O ' ' A' ' 23' ' ' CYS . 82.3 m -61.14 -51.74 67.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 108.301 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -48.8 -45.36 40.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 109.273 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 43.3 mm-40 -62.07 -57.73 10.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.432 1.083 . . . . 0.0 110.305 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -57.33 -25.52 59.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.977 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 86.5 m -103.43 48.5 0.85 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.443 1.089 . . . . 0.0 108.296 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -86.69 -58.21 2.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 110.301 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 19.0 p -73.31 -26.06 60.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 110.365 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.6 m -46.51 126.79 8.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.963 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -60.1 -67.31 0.4 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 109.274 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -72.41 73.34 0.99 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.278 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 5.4 mtpt -57.41 -54.92 41.34 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -43.94 -62.46 1.12 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.134 . . . . 0.0 109.346 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 61.9 m -52.98 -61.97 1.95 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 110.341 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 5.0 t -43.37 -59.28 2.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.1 . . . . 0.0 108.325 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' ARG . . . . . 0.444 ' O ' ' N ' ' A' ' 44' ' ' CYS . 8.3 mtm180 -49.6 -60.43 2.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 0.0 110.271 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 2.2 mtt180 -49.93 -34.53 20.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.277 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . 0.45 ' O ' ' N ' ' A' ' 46' ' ' LYS . 1.5 t-20 -63.57 -27.77 69.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.115 . . . . 0.0 109.312 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' CYS . . . . . 0.718 ' O ' ' HB3' ' A' ' 47' ' ' ALA . 44.1 t -43.04 -45.89 5.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 108.33 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.23 -45.29 91.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.127 . . . . 0.0 109.249 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 43' ' ' ASN . 18.1 mmtt -73.67 -7.15 50.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.278 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.718 ' HB3' ' O ' ' A' ' 44' ' ' CYS . . . -75.13 -61.44 1.89 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.28 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 179.97 40.06 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.267 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.44 ' SG ' ' SG ' ' A' ' 44' ' ' CYS . 1.6 m -123.73 27.71 7.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.447 1.092 . . . . 0.0 108.319 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.554 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.3 OUTLIER -75.33 -48.41 4.18 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 110.257 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.554 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -74.98 -35.56 3.08 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.521 1.801 . . . . 0.0 110.987 -179.941 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 78.4 mt-30 -63.7 -50.62 68.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.283 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . 0.579 ' HA ' HD13 ' A' ' 20' ' ' LEU . 18.7 t0 -57.47 -35.4 70.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . 0.424 ' O ' ' N ' ' A' ' 57' ' ' ASP . 28.9 mttt -63.15 -61.65 2.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -179.947 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 71.1 t -43.9 -32.07 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.161 . . . . 0.0 109.292 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' CYS . . . . . 0.499 ' CB ' HD22 ' A' ' 20' ' ' LEU . 53.7 t -73.25 -49.95 24.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 108.295 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.424 ' N ' ' O ' ' A' ' 54' ' ' LYS . 41.6 t0 -53.27 -61.72 2.11 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.403 ' C ' ' O ' ' A' ' 57' ' ' ASP . . . -40.48 -48.01 2.72 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.482 1.114 . . . . 0.0 109.293 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 47.8 t -54.21 -57.21 12.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 108.296 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' ARG . . . . . 0.4 ' HA ' ' CB ' ' A' ' 9' ' ' CYS . 48.4 mtt180 -56.79 -30.24 63.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 110.307 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.7 ttp -74.69 -40.02 61.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.455 1.097 . . . . 0.0 111.011 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -72.49 -40.56 66.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' CYS . . . . . 0.551 ' O ' ' HB3' ' A' ' 66' ' ' ALA . 0.1 OUTLIER -50.7 -46.57 58.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.464 1.102 . . . . 0.0 108.338 179.948 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.401 ' CD2' ' HE1' ' A' ' 90' ' ' MET . 10.9 t60 -49.71 -63.65 1.04 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.582 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 6.0 mtpt -58.05 -25.16 60.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 66' ' ' ALA . . . . . 0.551 ' HB3' ' O ' ' A' ' 63' ' ' CYS . . . -71.79 -54.6 9.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.293 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 67' ' ' CYS . . . . . . . . . . . . . 38.5 t -65.14 -23.5 67.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 108.3 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -67.65 -31.93 72.27 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.45 1.094 . . . . 0.0 110.291 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -98.64 -40.09 8.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.14 . . . . 0.0 109.314 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -62.22 -93.56 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.307 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -40.92 -65.86 0.38 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.283 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 58.8 m -78.81 82.55 5.02 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 0.0 108.264 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -96.24 -12.1 25.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.286 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 2.9 m -115.45 -47.08 2.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 110.006 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 75' ' ' GLU . . . . . 0.419 ' N ' ' CD ' ' A' ' 75' ' ' GLU . 0.5 OUTLIER -64.23 -24.42 67.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 110.297 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 2.0 m -146.06 85.4 7.56 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 108.302 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -89.36 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.444 1.76 . . . . 0.0 110.964 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -149.37 45.27 0.97 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.314 -179.932 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -170.03 -171.3 1.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 109.589 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER 61.67 94.41 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 2.6 p80 -70.84 -30.23 66.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.584 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -134.03 87.79 2.4 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.567 1.167 . . . . 0.0 109.324 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 1.2 t -108.36 118.9 37.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 0.0 109.998 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 18.5 t70 -48.86 -61.14 2.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.449 1.093 . . . . 0.0 109.315 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 9.8 t -54.38 -38.77 66.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 0.0 110.407 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 44.4 t -62.05 -68.9 0.28 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 108.268 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 43.9 mtp85 -39.66 -38.02 0.58 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 0.0 110.313 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -74.52 -54.54 7.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.307 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 46.2 t -42.73 -45.1 4.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 108.331 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 90' ' ' MET . . . . . 0.429 ' HE3' ' CB ' ' A' ' 94' ' ' CYS . 24.3 mtp -67.58 -59.45 3.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.942 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 10.1 ttpt -47.55 -30.68 3.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 24.8 m -63.1 -58.04 8.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.389 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 93' ' ' ASN . . . . . 0.441 ' O ' ' N ' ' A' ' 95' ' ' LYS . 6.6 m-80 -117.7 -61.98 1.62 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 94' ' ' CYS . . . . . 0.429 ' CB ' ' HE3' ' A' ' 90' ' ' MET . 3.7 m -69.12 70.54 0.23 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 0.0 108.297 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.441 ' N ' ' O ' ' A' ' 93' ' ' ASN . 40.0 tttt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 0.0 109.291 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 2.4 pt . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.242 -0.651 . . . . 0.0 109.242 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 62.8 p -112.57 152.49 28.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.951 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -85.79 73.68 10.34 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.111 . . . . 0.0 110.264 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 11.9 m-85 -145.24 174.91 10.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.494 ' HB1' ' HD2' ' A' ' 6' ' ' PRO . . . 60.89 163.93 0.1 Allowed Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 109.319 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.494 ' HD2' ' HB1' ' A' ' 5' ' ' ALA . 18.1 Cg_endo -75.02 176.51 9.83 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.505 1.792 . . . . 0.0 110.978 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.418 HG12 ' SG ' ' A' ' 67' ' ' CYS . 0.6 OUTLIER -93.05 135.57 27.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 109.281 -179.971 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 64.0 t0 -109.02 87.0 2.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.246 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 23.1 m -45.17 -52.57 9.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 108.26 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.34 -51.91 6.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.282 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -69.98 -40.5 73.47 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.503 1.127 . . . . 0.0 111.005 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.4 ' O ' ' SG ' ' A' ' 13' ' ' CYS . 0.6 OUTLIER -77.19 55.45 1.18 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 0.755 . . . . 0.0 110.281 -179.95 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.4 ' SG ' ' O ' ' A' ' 12' ' ' GLN . 59.3 m -159.24 66.97 0.41 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 108.321 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.419 ' N ' ' HD2' ' A' ' 16' ' ' PRO . 3.4 m -112.04 -48.38 3.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 110.372 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.588 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -63.68 -45.99 82.58 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.454 1.096 . . . . 0.0 110.347 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . 0.588 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -74.95 -18.05 19.17 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.465 1.771 . . . . 0.0 110.992 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 60.7 m -118.79 29.38 7.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 108.298 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.484 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 1.5 mt-10 -76.62 -56.08 1.48 Allowed Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.149 . . . . 0.0 110.271 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . 0.484 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.95 -35.57 3.11 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.493 1.786 . . . . 0.0 111.045 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.741 HD22 ' O ' ' A' ' 20' ' ' LEU . 0.1 OUTLIER -60.24 -54.46 45.47 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.456 1.097 . . . . 0.0 109.278 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.711 ' N ' HD13 ' A' ' 20' ' ' LEU . 7.9 m -58.67 -51.05 71.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 110.369 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.85 -46.79 51.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.093 . . . . 0.0 109.288 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -42.75 -58.69 2.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 108.315 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 10.1 mtpt -57.64 -51.71 68.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.305 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.494 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 0.0 OUTLIER -49.92 -65.38 0.57 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.095 . . . . 0.0 110.307 179.973 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 25' ' ' GLU . 1.6 tttt -39.56 -54.1 2.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 109.271 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 68.7 m -57.01 -53.45 57.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 108.301 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.494 ' HB3' ' O ' ' A' ' 25' ' ' GLU . . . -40.03 -56.31 1.88 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.258 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 24.6 mm-40 -57.16 -50.87 71.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 110.3 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -54.57 -27.0 35.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 0.0 109.972 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.8 m -107.88 57.44 0.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 108.319 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -74.17 -50.38 19.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 110.266 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 21.1 p -124.75 57.41 1.27 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 110.371 -179.949 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -100.07 155.39 17.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 0.0 110.034 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -57.81 -66.19 0.51 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.347 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -100.2 90.37 4.33 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.296 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 36.9 mtpt -77.78 -58.22 3.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 109.34 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -45.76 -39.66 8.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 109.31 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 86.6 m -73.68 -59.08 2.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 110.406 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 1.5 t -41.97 -60.87 1.27 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 108.287 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 30.1 mtm180 -42.42 -41.5 2.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.102 . . . . 0.0 110.342 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -72.83 -52.08 16.3 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.525 1.141 . . . . 0.0 110.331 179.946 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . 0.451 ' O ' ' N ' ' A' ' 46' ' ' LYS . 12.2 m-20 -48.12 -39.33 20.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.269 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' CYS . . . . . 0.463 ' HA ' ' CB ' ' A' ' 47' ' ' ALA . 49.3 t -43.55 -41.12 4.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 108.3 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -51.02 -46.6 61.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.288 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 43' ' ' ASN . 12.1 mmtt -82.79 -29.85 29.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 109.343 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.463 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -45.61 -58.39 3.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 109.281 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 6.6 t0 -173.58 58.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.137 . . . . 0.0 109.299 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -154.83 37.82 0.41 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.473 1.108 . . . . 0.0 108.315 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.558 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.3 OUTLIER -77.84 -47.81 2.24 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 110.318 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.558 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -74.97 -39.9 1.08 Allowed 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.505 1.792 . . . . 0.0 110.978 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 64.4 mt-30 -59.52 -51.93 67.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 110.322 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 10.1 t70 -55.16 -39.06 69.09 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 109.282 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 20.7 mttt -63.34 -62.79 1.45 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.344 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.771 ' O ' ' HB3' ' A' ' 58' ' ' ALA . 34.2 t -41.7 -51.01 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 109.283 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' CYS . . . . . 0.45 ' O ' ' N ' ' A' ' 59' ' ' CYS . 47.5 t -48.18 -65.84 0.5 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 108.311 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 47.3 t0 -42.35 -43.34 3.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.149 . . . . 0.0 109.324 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.771 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -47.88 -44.69 29.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.45 ' N ' ' O ' ' A' ' 56' ' ' CYS . 41.7 t -53.69 -60.95 2.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 0.0 108.314 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' ARG . . . . . 0.477 ' HB3' ' CZ ' ' A' ' 60' ' ' ARG . 16.5 mtp-105 -53.11 -32.17 45.96 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 110.313 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 2.3 ttp -73.19 -55.57 6.27 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 111.034 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' LYS . . . . . 0.406 ' O ' ' N ' ' A' ' 66' ' ' ALA . 0.2 OUTLIER -61.94 -51.29 68.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.266 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' CYS . . . . . 0.531 ' O ' ' HB3' ' A' ' 66' ' ' ALA . 41.8 t -45.54 -57.28 4.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 108.272 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.435 ' CE1' ' HE1' ' A' ' 90' ' ' MET . 5.9 t60 -43.06 -60.28 1.7 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.533 1.146 . . . . 0.0 109.584 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -59.67 -31.36 69.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 66' ' ' ALA . . . . . 0.531 ' HB3' ' O ' ' A' ' 63' ' ' CYS . . . -65.93 -58.85 4.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.128 . . . . 0.0 109.31 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 67' ' ' CYS . . . . . 0.783 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 41.9 t -56.3 -47.81 77.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 108.316 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.403 ' O ' ' C ' ' A' ' 72' ' ' CYS . 0.0 OUTLIER -51.28 -59.15 4.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.105 . . . . 0.0 110.328 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -61.78 -14.98 37.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.783 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -74.8 -75.35 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.262 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 48.4 m-80 -83.37 -62.08 1.68 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.13 . . . . 0.0 109.255 -179.936 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 72' ' ' CYS . . . . . 0.403 ' C ' ' O ' ' A' ' 68' ' ' ARG . 2.5 m -71.86 66.78 0.58 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 108.28 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -85.05 -46.07 11.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 0.0 109.276 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 67.8 m -91.86 -36.27 13.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 109.972 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 19.2 mp0 -49.6 -30.52 8.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 110.305 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -102.63 107.29 53.6 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 108.254 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 164.27 33.66 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.519 1.8 . . . . 0.0 111.021 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 39.6 tptt -86.37 71.82 10.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 23.6 t-160 -175.67 -63.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.609 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 4.3 mt-10 -63.86 -174.82 0.11 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 110.316 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 3.8 p80 -127.45 -59.55 1.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 109.537 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -126.77 80.77 1.96 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 109.3 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 6.0 p -82.76 132.54 35.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 110.015 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 99.8 m-20 -41.46 -57.43 2.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.12 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 85' ' ' THR . . . . . 0.419 HG23 ' N ' ' A' ' 86' ' ' CYS . 11.8 t -43.01 -48.54 6.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 110.416 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.419 ' N ' HG23 ' A' ' 85' ' ' THR . 1.8 t -64.82 -52.18 58.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 108.274 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . 0.464 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 15.3 mtp-105 -53.09 -36.31 60.56 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 1.136 . . . . 0.0 110.293 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -69.83 -29.49 66.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.27 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -76.7 -57.76 3.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.114 . . . . 0.0 108.286 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 90' ' ' MET . . . . . 0.438 ' HG3' ' N ' ' A' ' 91' ' ' LYS . 1.8 ppp? -61.29 -22.93 65.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.988 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . 0.438 ' N ' ' HG3' ' A' ' 90' ' ' MET . 33.2 tttt -59.25 -40.71 86.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 3.9 m -99.25 -58.82 1.85 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 110.388 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 10.6 m-80 -51.58 -56.16 15.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 0.0 109.312 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 39.5 m -91.14 -133.5 0.12 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 108.283 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.236 -179.92 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 1.4 tt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 65.2 m -151.05 163.38 38.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.003 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 15.7 mt-10 -122.84 87.4 2.75 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.113 . . . . 0.0 110.349 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -176.4 -52.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.571 ' HB1' ' HD2' ' A' ' 6' ' ' PRO . . . -45.8 166.79 0.14 Allowed Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 109.266 -179.944 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.571 ' HD2' ' HB1' ' A' ' 5' ' ' ALA . 18.3 Cg_endo -74.98 122.61 7.33 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.487 1.783 . . . . 0.0 111.033 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.441 HG12 ' N ' ' A' ' 8' ' ' ASP . 76.9 t -76.79 162.44 4.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.422 1.077 . . . . 0.0 109.321 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . 0.441 ' N ' HG12 ' A' ' 7' ' ' VAL . 8.4 p-10 -140.16 148.85 42.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.443 ' O ' ' N ' ' A' ' 11' ' ' GLY . 6.8 m -99.38 -153.4 0.44 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 108.338 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 8.2 tttt 62.39 -81.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.325 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . 0.443 ' N ' ' O ' ' A' ' 9' ' ' CYS . . . -61.42 -26.51 66.44 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.495 1.122 . . . . 0.0 110.969 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -93.13 53.79 2.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 0.79 . . . . 0.0 110.262 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 59.0 m -158.73 60.86 0.43 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.456 1.098 . . . . 0.0 108.281 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.446 ' O ' ' N ' ' A' ' 18' ' ' GLU . 2.5 m -99.44 -48.13 4.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 110.375 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.579 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -58.41 -46.82 99.6 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.416 180.0 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . 0.579 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.01 -10.93 21.42 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.56 1.821 . . . . 0.0 110.957 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 55.7 m -123.42 26.41 7.89 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.115 . . . . 0.0 108.309 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.508 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 2.0 mt-10 -75.34 -57.53 1.66 Allowed Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 110.348 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . 0.508 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.5 Cg_endo -74.95 -28.48 9.21 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.469 1.773 . . . . 0.0 111.05 179.936 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.737 HD22 ' O ' ' A' ' 20' ' ' LEU . 0.1 OUTLIER -68.06 -56.62 8.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 0.0 109.335 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.624 ' N ' HD13 ' A' ' 20' ' ' LEU . 17.0 m -53.77 -50.36 66.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.145 . . . . 0.0 110.343 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.14 -44.36 61.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 109.318 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -56.62 -46.05 81.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.135 . . . . 0.0 108.306 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -62.95 -48.09 80.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.336 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.402 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -53.43 -66.37 0.4 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 110.242 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.2 OUTLIER -39.49 -43.21 1.23 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 109.311 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . 0.438 ' O ' ' N ' ' A' ' 30' ' ' SER . 74.5 m -63.38 -59.94 4.02 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 108.321 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -41.46 -55.95 2.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 109.31 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 9.5 mm-40 -52.83 -38.84 61.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 110.292 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . 0.438 ' N ' ' O ' ' A' ' 27' ' ' CYS . 0.3 OUTLIER -90.34 20.31 4.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 0.0 110.001 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 19.8 m -148.02 39.71 0.94 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 108.26 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . 0.636 ' O ' HG22 ' A' ' 33' ' ' THR . 5.3 mt-10 -105.1 115.5 30.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.135 . . . . 0.0 110.295 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.636 HG22 ' O ' ' A' ' 32' ' ' GLU . 0.6 OUTLIER 86.47 -22.61 0.16 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 110.394 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -48.53 150.45 1.36 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 110.012 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.62 -63.22 0.74 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.278 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -110.28 93.2 4.37 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 109.325 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.5 mtpt -73.41 -55.64 6.1 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.303 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.58 -62.18 1.81 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.284 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 32.0 m -47.76 -51.15 23.3 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.533 1.146 . . . . 0.0 110.394 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 41.3 t -43.65 -66.99 0.31 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 108.288 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 72.0 mtp180 -48.72 -52.46 23.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 110.349 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.6 mpt_? -45.65 -63.01 1.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 110.282 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 4.7 t-20 -62.44 -23.27 66.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 109.291 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' CYS . . . . . . . . . . . . . 5.5 t -72.95 -24.84 60.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 108.293 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 1.2 ttpm? -68.15 -30.22 69.3 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.507 1.13 . . . . 0.0 109.296 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . 0.443 ' HD3' ' CG ' ' A' ' 50' ' ' GLU . 2.9 mmtp -91.74 -20.92 21.03 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.493 1.121 . . . . 0.0 109.298 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -52.09 -57.52 9.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 0.0 109.266 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -163.09 51.74 0.17 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.337 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.7 m -154.78 32.96 0.4 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.14 . . . . 0.0 108.278 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.552 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 1.3 mt-10 -77.76 -48.8 2.17 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.127 . . . . 0.0 110.247 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.859 ' O ' HG23 ' A' ' 55' ' ' VAL . 18.3 Cg_endo -75.01 -31.59 6.06 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.496 1.787 . . . . 0.0 110.945 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 51.2 mt-30 -68.27 -54.33 18.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 110.329 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 27.6 t0 -52.84 -29.53 28.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.328 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 8.3 mttt -73.92 -61.11 1.96 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.274 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.859 HG23 ' O ' ' A' ' 51' ' ' PRO . 61.7 t -41.25 -44.67 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' CYS . . . . . 0.471 ' SG ' HD12 ' A' ' 20' ' ' LEU . 17.9 t -57.54 -67.1 0.36 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 108.291 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 7.2 t70 -43.24 -49.56 6.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.265 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.447 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -44.13 -41.0 5.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.278 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.438 ' N ' ' O ' ' A' ' 56' ' ' CYS . 35.8 t -56.86 -62.56 1.66 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 108.275 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 95.7 mtt180 -52.65 -23.08 5.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.293 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -86.03 -34.65 20.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 110.996 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 58' ' ' ALA . 0.0 OUTLIER -77.48 -54.23 6.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 109.306 -179.975 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' CYS . . . . . 0.45 ' O ' ' CB ' ' A' ' 67' ' ' CYS . 41.5 t -41.19 -38.17 1.05 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 108.363 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 32.3 t-80 -58.27 -59.46 5.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.434 1.083 . . . . 0.0 109.593 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 7.8 mttt -65.11 -51.71 59.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 109.266 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 66' ' ' ALA . . . . . 0.405 ' O ' ' N ' ' A' ' 70' ' ' ALA . . . -51.26 -59.49 4.15 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 67' ' ' CYS . . . . . 0.523 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 21.4 t -53.55 -45.25 69.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.145 . . . . 0.0 108.275 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.436 ' CZ ' ' HB3' ' A' ' 76' ' ' CYS . 0.6 OUTLIER -57.25 -45.25 84.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 110.32 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -76.61 -13.6 60.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.304 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.523 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -74.63 -67.04 0.67 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 0.0 109.342 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 10.6 m-80 -88.11 -68.24 0.77 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.122 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 72' ' ' CYS . . . . . 0.404 ' O ' ' HB2' ' A' ' 73' ' ' ALA . 61.7 m -58.81 169.19 1.03 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 108.33 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . 0.404 ' HB2' ' O ' ' A' ' 72' ' ' CYS . . . -179.53 -50.79 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.309 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.96 -42.79 18.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.557 1.16 . . . . 0.0 110.029 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 1.3 mp0 -62.02 -21.79 65.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 110.267 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 76' ' ' CYS . . . . . 0.436 ' HB3' ' CZ ' ' A' ' 68' ' ' ARG . 1.8 m -125.04 100.8 32.83 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 108.285 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -170.4 0.78 Allowed 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.444 1.76 . . . . 0.0 110.985 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -63.09 -60.11 3.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 109.313 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -70.45 -172.46 0.6 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.654 179.948 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 68.95 147.74 0.06 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 110.296 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . 0.446 ' H ' ' CD2' ' A' ' 81' ' ' HIS . 5.8 p80 -103.36 -44.54 5.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 109.597 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.411 ' CD ' ' HD2' ' A' ' 87' ' ' ARG . 0.0 OUTLIER -152.56 104.68 2.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 1.106 . . . . 0.0 109.314 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -93.73 166.56 12.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 110.027 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 4.0 t70 -70.46 -40.29 73.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 109.336 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 1.2 t -73.85 -19.05 60.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.451 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 89' ' ' CYS . 49.1 t -83.27 -69.72 0.61 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.515 1.135 . . . . 0.0 108.316 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . 0.476 ' CZ ' ' HB3' ' A' ' 87' ' ' ARG . 16.2 mtp-105 -43.16 -28.75 0.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.292 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -74.03 -47.22 38.38 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.122 . . . . 0.0 109.32 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 86' ' ' CYS . 1.7 t -58.8 -61.06 2.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.53 1.144 . . . . 0.0 108.267 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 90' ' ' MET . . . . . 0.447 ' O ' ' N ' ' A' ' 95' ' ' LYS . 2.4 ppp? -53.79 -21.69 7.91 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 110.997 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . 0.441 ' N ' ' HG3' ' A' ' 90' ' ' MET . 5.0 ttpt -53.1 -54.3 37.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.103 . . . . 0.0 109.33 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 3.3 m -97.97 -58.33 2.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 0.0 110.403 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 93' ' ' ASN . . . . . 0.427 ' O ' ' HA ' ' A' ' 6' ' ' PRO . 3.4 m-80 -43.63 -56.32 3.8 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.112 . . . . 0.0 109.311 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 47.2 t -92.19 -109.24 0.1 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 108.281 -179.95 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 90' ' ' MET . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.154 . . . . 0.0 109.254 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 3.0 mt . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -101.04 133.17 45.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.584 1.177 . . . . 0.0 109.977 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 -131.67 -58.05 0.98 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.308 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 54.9 t80 -135.42 90.31 2.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 111.004 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -141.2 152.06 63.47 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.117 . . . . 0.0 109.297 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 137.95 22.3 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.486 1.782 . . . . 0.0 110.98 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 43.2 t -94.29 90.67 2.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.304 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -95.47 21.61 7.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 1.055 ' SG ' ' SG ' ' A' ' 13' ' ' CYS . 0.7 OUTLIER 61.85 62.99 1.18 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 108.352 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 4.3 mtpt -89.25 -85.7 0.2 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.257 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -64.31 -10.92 44.5 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.548 1.155 . . . . 0.0 110.976 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.7 mm100 -89.34 -12.54 40.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 0.798 . . . . 0.0 110.33 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 1.055 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 60.8 m -113.44 68.51 0.68 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 108.319 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 3.2 m -115.55 -43.29 3.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.088 . . . . 0.0 110.394 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.586 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -75.55 -46.37 4.26 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.496 1.122 . . . . 0.0 110.397 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . 0.586 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.4 Cg_endo -74.96 -12.27 21.58 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.516 1.798 . . . . 0.0 111.014 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 85.1 m -124.27 19.49 8.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 108.327 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.485 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.0 OUTLIER -69.96 -56.07 7.83 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 110.313 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . 0.485 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -75.05 -22.58 14.57 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.486 1.782 . . . . 0.0 110.998 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.96 HD22 ' O ' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -75.29 -43.22 52.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.274 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 5.8 m -64.67 -42.97 95.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 0.0 110.411 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.28 -37.81 67.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.238 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.4 ' O ' ' SG ' ' A' ' 27' ' ' CYS . 0.1 OUTLIER -57.88 -68.86 0.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 108.32 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 3.1 mtpt -42.11 -50.19 4.76 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 109.301 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -52.66 -68.54 0.16 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 110.257 -179.952 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.81 -39.27 0.77 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 109.305 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . 0.429 ' O ' ' N ' ' A' ' 31' ' ' CYS . 16.0 m -64.91 -61.6 2.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 108.304 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -40.98 -48.66 3.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.314 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 43.1 mm-40 -61.17 -44.8 96.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.14 . . . . 0.0 110.267 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . 0.403 ' N ' ' O ' ' A' ' 27' ' ' CYS . 0.2 OUTLIER -91.96 24.85 3.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.56 1.163 . . . . 0.0 110.021 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.429 ' N ' ' O ' ' A' ' 27' ' ' CYS . 56.4 m -159.1 42.57 0.23 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 1.151 . . . . 0.0 108.291 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -86.63 -57.57 2.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.311 179.947 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 42.8 p -67.05 -27.59 67.51 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 110.432 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -48.62 113.69 0.82 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 1.118 . . . . 0.0 109.99 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.29 -60.46 1.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 179.942 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -85.64 89.27 7.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 12.5 mtpt -68.77 -62.05 1.55 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.1 -54.43 3.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . 0.404 ' O ' ' C ' ' A' ' 40' ' ' CYS . 46.0 m -55.6 -59.54 4.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 110.392 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.404 ' C ' ' O ' ' A' ' 39' ' ' THR . 2.8 t -41.05 -53.74 2.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 108.241 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' ARG . . . . . 0.408 ' O ' ' N ' ' A' ' 44' ' ' CYS . 4.1 mtt180 -62.19 -57.62 10.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 110.297 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.4 -48.7 1.96 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 110.288 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 1.7 m-80 -71.07 -42.28 69.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.322 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' CYS . . . . . 0.596 ' O ' ' HB3' ' A' ' 47' ' ' ALA . 34.5 t -53.88 -33.54 56.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 108.324 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -62.74 -40.75 98.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.322 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 2.7 tppp? -75.56 -23.07 56.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.596 ' HB3' ' O ' ' A' ' 44' ' ' CYS . . . -48.37 -60.72 2.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 109.255 -179.947 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 15.4 t0 -165.47 53.95 0.11 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.562 1.164 . . . . 0.0 109.328 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 7.4 m -142.36 24.57 1.93 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.146 . . . . 0.0 108.278 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.568 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 8.4 mm-40 -67.12 -47.68 50.8 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 110.269 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.836 ' O ' HG23 ' A' ' 55' ' ' VAL . 18.3 Cg_endo -74.98 -22.95 14.31 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.422 1.748 . . . . 0.0 111.007 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 45.3 mt-30 -80.25 -58.87 2.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 110.281 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 3.2 t70 -51.98 -31.66 30.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . 0.429 ' C ' ' N ' ' A' ' 56' ' ' CYS . 7.3 mtpt -71.91 -67.12 0.56 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.425 1.078 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.836 HG23 ' O ' ' A' ' 51' ' ' PRO . 69.7 t -39.01 -31.42 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' CYS . . . . . 0.624 ' SG ' HD12 ' A' ' 20' ' ' LEU . 6.8 t -67.71 -65.66 0.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 0.0 108.303 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.418 ' C ' ' O ' ' A' ' 56' ' ' CYS . 53.6 t0 -39.29 -51.5 2.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -44.83 -52.11 8.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.638 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 40.7 t -49.34 -61.77 1.91 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 108.284 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 27.3 mtt180 -53.5 -39.44 64.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 110.265 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -65.28 -40.9 94.47 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.494 1.121 . . . . 0.0 110.974 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.14 -40.32 71.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.327 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' CYS . . . . . 0.543 ' HA ' ' HB3' ' A' ' 66' ' ' ALA . 0.5 OUTLIER -56.41 -45.12 80.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 108.289 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -44.37 -55.78 4.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.578 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 10.5 mttt -70.21 -39.23 75.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.473 1.108 . . . . 0.0 109.236 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 66' ' ' ALA . . . . . 0.543 ' HB3' ' HA ' ' A' ' 63' ' ' CYS . . . -53.82 -52.09 61.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.353 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 67' ' ' CYS . . . . . 0.578 ' HA ' ' HB3' ' A' ' 70' ' ' ALA . 48.6 t -58.07 -51.29 70.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 108.331 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -45.9 -35.08 4.29 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.446 1.091 . . . . 0.0 110.286 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -90.5 -26.13 19.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.578 ' HB3' ' HA ' ' A' ' 67' ' ' CYS . . . -78.92 -77.16 0.18 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.338 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -60.15 -73.36 0.09 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.553 1.158 . . . . 0.0 109.26 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 62.9 m -73.76 167.83 20.62 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.469 1.105 . . . . 0.0 108.266 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -172.67 -43.72 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.115 . . . . 0.0 109.26 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 8.2 t -88.95 -43.21 11.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.134 . . . . 0.0 109.996 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -57.51 -35.44 70.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 110.307 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 18.1 m -116.01 102.4 53.87 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 108.275 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -174.03 1.79 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.502 1.791 . . . . 0.0 111.037 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.78 -74.44 0.08 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.285 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . 0.436 ' O ' ' CB ' ' A' ' 80' ' ' GLU . 0.0 OUTLIER -61.85 -82.99 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.593 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . 0.436 ' CB ' ' O ' ' A' ' 79' ' ' HIS . 0.3 OUTLIER 81.95 147.83 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 110.275 179.983 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 56.7 m-70 -139.54 63.13 1.5 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.483 1.114 . . . . 0.0 109.573 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 57.11 57.24 4.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 109.298 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -77.9 131.55 37.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.153 . . . . 0.0 110.032 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 53.1 m-20 -58.63 -58.53 8.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.322 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 6.3 t -39.33 -44.94 1.37 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 110.393 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.418 ' C ' ' N ' ' A' ' 88' ' ' ALA . 51.9 t -64.36 -65.88 0.62 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 108.296 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 29.7 mtp85 -39.86 -30.05 0.08 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 110.321 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 88' ' ' ALA . . . . . 0.418 ' N ' ' C ' ' A' ' 86' ' ' CYS . . . -83.4 -59.11 2.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.271 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 17.3 t -42.39 -37.2 1.49 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 0.0 108.301 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 8.6 mtp -70.62 -62.73 1.28 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.999 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 10.0 tttt -51.48 -28.87 14.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.302 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 60.4 m -56.9 -57.99 10.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.414 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -126.33 -58.73 1.34 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.434 1.084 . . . . 0.0 109.313 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 29.2 m -70.3 71.24 0.43 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 108.321 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 6.1 tttt . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 -179.999 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 1.6 pt . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 85.3 p -61.99 135.34 57.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.963 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -134.97 152.8 52.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 110.291 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -118.53 117.87 30.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.13 . . . . 0.0 111.006 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -163.91 156.3 15.07 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -175.23 2.26 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.519 1.799 . . . . 0.0 110.989 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.0 t -134.94 125.9 46.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.292 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 25.0 p-10 -122.71 151.43 41.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 109.345 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -79.85 56.81 2.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 108.252 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 1.4 tttp -98.1 -81.44 0.44 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.29 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -68.29 -7.63 52.45 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.496 1.122 . . . . 0.0 111.025 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.7 mm100 -95.17 -23.19 17.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 0.749 . . . . 0.0 110.265 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 87.1 m -101.7 71.71 1.33 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 108.317 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.8 m -112.68 -39.25 4.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.566 1.166 . . . . 0.0 110.43 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.591 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -75.75 -45.61 4.09 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 110.414 179.985 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . 0.591 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -75.01 -14.5 21.09 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.524 1.802 . . . . 0.0 111.01 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 80.8 m -121.78 20.28 10.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 108.298 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.478 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.0 OUTLIER -69.64 -56.16 8.28 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 110.308 -179.959 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . 0.478 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -74.99 -27.34 10.11 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.489 1.784 . . . . 0.0 110.995 179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.713 HD13 ' N ' ' A' ' 21' ' ' THR . 0.1 OUTLIER -68.6 -58.11 4.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.713 ' N ' HD13 ' A' ' 20' ' ' LEU . 10.8 m -52.33 -51.5 58.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 110.406 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.94 -40.35 43.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.302 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -65.91 -51.58 57.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 108.252 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -56.97 -46.26 82.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.407 1.067 . . . . 0.0 109.305 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -56.52 -68.1 0.25 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 110.271 -179.972 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.61 -38.37 0.6 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.526 1.141 . . . . 0.0 109.244 -179.962 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 89.3 m -68.43 -60.74 2.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 108.264 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -42.22 -51.85 4.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.116 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 18.2 mm-40 -52.24 -53.2 46.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.454 1.096 . . . . 0.0 110.276 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.15 -30.6 70.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.451 1.094 . . . . 0.0 110.012 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 73.8 m -97.12 46.09 1.04 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 108.285 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -69.48 -71.35 0.23 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 110.286 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 2.1 p -95.05 52.87 1.49 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.143 . . . . 0.0 110.43 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 2.4 p -99.78 125.39 45.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.034 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -53.11 -54.15 39.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 11.6 m-20 -104.75 61.1 0.7 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.284 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -42.15 -51.35 4.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.117 . . . . 0.0 109.293 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -43.76 -64.91 0.57 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.346 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 42.8 m -57.36 -51.4 69.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 110.407 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 51.4 t -43.23 -65.32 0.5 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 108.316 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' ARG . . . . . 0.414 ' O ' ' N ' ' A' ' 45' ' ' LYS . 34.1 mtp180 -54.6 -48.13 72.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 110.347 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -45.91 -50.71 14.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 110.355 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 4.0 t-20 -61.93 -45.56 93.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.152 . . . . 0.0 109.3 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' CYS . . . . . 0.418 ' O ' ' HB3' ' A' ' 47' ' ' ALA . 18.9 t -60.62 -31.88 71.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 108.296 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . 0.414 ' N ' ' O ' ' A' ' 41' ' ' ARG . 0.0 OUTLIER -64.96 -26.12 68.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -88.88 -22.02 23.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.31 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.418 ' HB3' ' O ' ' A' ' 44' ' ' CYS . . . -47.26 -61.01 2.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 179.947 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -164.95 42.03 0.08 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -136.62 26.87 3.08 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.534 1.146 . . . . 0.0 108.343 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.522 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.3 OUTLIER -78.02 -49.72 1.93 Allowed Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 0.0 110.283 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.545 ' O ' HG23 ' A' ' 55' ' ' VAL . 18.2 Cg_endo -75.05 -29.65 7.92 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.444 1.76 . . . . 0.0 111.014 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 51.9 mt-30 -69.74 -52.45 25.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 110.281 179.94 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -55.15 -27.04 42.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.294 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . 0.409 ' C ' ' N ' ' A' ' 56' ' ' CYS . 7.1 mttt -74.7 -64.32 1.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 0.0 109.304 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.545 HG23 ' O ' ' A' ' 51' ' ' PRO . 81.4 t -40.27 -32.27 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.265 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' CYS . . . . . 0.409 ' N ' ' C ' ' A' ' 54' ' ' LYS . 9.8 t -67.75 -58.65 4.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 108.277 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 58.1 t0 -42.67 -55.83 3.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 109.336 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.552 ' HB1' ' HE2' ' A' ' 62' ' ' LYS . . . -41.02 -55.46 2.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.276 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 43.0 t -48.32 -52.04 23.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 108.338 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 50.0 mtt180 -61.79 -36.81 82.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 110.259 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 1.9 ttp -68.44 -42.13 79.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 110.97 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' LYS . . . . . 0.552 ' HE2' ' HB1' ' A' ' 58' ' ' ALA . 0.0 OUTLIER -71.32 -42.8 68.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.455 1.097 . . . . 0.0 109.283 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' CYS . . . . . 0.611 ' O ' ' HB3' ' A' ' 66' ' ' ALA . 0.5 OUTLIER -52.81 -58.89 5.4 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.108 . . . . 0.0 108.294 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.401 ' CD2' ' HB3' ' A' ' 94' ' ' CYS . 2.5 t-80 -39.97 -66.77 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 109.589 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.72 -34.49 52.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.264 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 66' ' ' ALA . . . . . 0.611 ' HB3' ' O ' ' A' ' 63' ' ' CYS . . . -63.99 -51.67 63.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 67' ' ' CYS . . . . . 0.428 ' HA ' ' HB3' ' A' ' 70' ' ' ALA . 0.4 OUTLIER -53.87 -42.07 68.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 108.311 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.401 ' O ' ' C ' ' A' ' 72' ' ' CYS . 3.3 tmm_? -56.94 -47.73 79.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 110.286 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -81.39 3.67 23.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.299 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.428 ' HB3' ' HA ' ' A' ' 67' ' ' CYS . . . -101.88 -57.58 2.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 109.302 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 26.3 m-80 -96.77 -57.82 2.2 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 0.0 109.366 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 72' ' ' CYS . . . . . 0.401 ' C ' ' O ' ' A' ' 68' ' ' ARG . 22.1 m -72.88 61.02 0.54 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 108.296 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -86.21 -44.75 11.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 109.332 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 75' ' ' GLU . 4.0 m -69.86 -57.59 4.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 110.016 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 75' ' ' GLU . . . . . 0.4 ' C ' ' O ' ' A' ' 74' ' ' SER . 22.8 mp0 -38.0 -75.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.161 . . . . 0.0 110.319 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -59.38 110.45 2.73 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 108.289 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -79.22 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.541 1.811 . . . . 0.0 110.997 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -163.65 147.84 10.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 109.333 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 43.68 81.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.611 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -174.41 83.31 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 110.306 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . 0.458 ' CD2' ' H ' ' A' ' 81' ' ' HIS . 14.5 m-70 -42.44 -53.16 4.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.613 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 8.0 mtmt -129.22 123.56 32.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.163 . . . . 0.0 109.33 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -118.11 144.82 45.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.03 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 32.8 t0 -48.74 -63.86 0.97 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 0.0 109.264 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 85' ' ' THR . . . . . 0.465 ' CG2' ' N ' ' A' ' 86' ' ' CYS . 8.0 t -58.26 -50.91 71.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 110.415 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . 0.465 ' N ' ' CG2' ' A' ' 85' ' ' THR . 1.8 t -49.41 -65.64 0.53 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 108.272 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 20.2 mtp180 -38.56 -49.48 1.52 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 110.288 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 88' ' ' ALA . . . . . 0.453 ' HB3' ' O ' ' A' ' 85' ' ' THR . . . -53.42 -49.16 67.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . 0.437 ' N ' ' O ' ' A' ' 86' ' ' CYS . 6.2 t -61.95 -56.36 20.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 108.288 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 59.7 mtp -52.91 -25.22 11.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 110.998 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 9.2 tttt -50.79 -51.34 51.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.326 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 4.1 m -103.24 -58.5 1.86 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.339 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 10.4 m-80 -40.42 -46.76 2.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 94' ' ' CYS . . . . . 0.401 ' HB3' ' CD2' ' A' ' 64' ' ' HIS . 77.9 m -110.64 77.07 1.02 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 0.0 108.31 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 4.4 tttt . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.425 1.078 . . . . 0.0 109.268 179.991 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.668 HD12 ' N ' ' A' ' 2' ' ' SER . 2.5 pp . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . 0.668 ' N ' HD12 ' A' ' 1' ' ' ILE . 69.2 m 62.82 101.58 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.135 . . . . 0.0 110.005 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.5 mt-10 65.68 159.82 0.12 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.299 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 16.4 m-85 -76.83 123.83 26.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.152 . . . . 0.0 110.975 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -110.47 160.0 30.11 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.346 179.944 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.97 -177.63 3.6 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.482 1.78 . . . . 0.0 111.07 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 74.0 t -105.66 -21.68 5.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.133 . . . . 0.0 109.292 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 20.6 m-20 49.82 -176.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 6.5 m -153.1 -47.98 0.1 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 108.283 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.66 -45.69 39.07 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -72.07 -46.26 36.76 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.455 1.097 . . . . 0.0 111.027 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.406 ' O ' ' SG ' ' A' ' 13' ' ' CYS . 9.9 mm-40 -72.63 57.93 0.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 0.747 . . . . 0.0 110.316 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.406 ' SG ' ' O ' ' A' ' 12' ' ' GLN . 44.7 m -160.43 63.61 0.32 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 108.269 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.445 ' O ' ' N ' ' A' ' 18' ' ' GLU . 2.0 m -110.11 -49.7 3.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 110.422 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.585 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -60.68 -46.37 97.11 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 110.405 179.963 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . 0.585 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -74.99 -16.01 20.46 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.52 1.8 . . . . 0.0 111.01 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 60.2 m -119.91 28.74 7.92 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 108.29 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.506 ' CB ' ' HD3' ' A' ' 19' ' ' PRO . 0.4 OUTLIER -74.7 -57.19 2.02 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 110.291 179.97 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . 0.506 ' HD3' ' CB ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -75.01 -34.49 3.77 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.475 1.776 . . . . 0.0 111.014 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.863 HD22 ' O ' ' A' ' 20' ' ' LEU . 0.1 OUTLIER -61.18 -53.2 59.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 109.269 -179.998 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 13.0 m -59.0 -56.89 16.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.366 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.69 -37.95 30.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 109.264 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 9.8 t -60.97 -56.62 18.98 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.511 1.132 . . . . 0.0 108.312 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 26.6 mtpt -53.99 -49.18 69.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 109.301 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -52.92 -66.9 0.3 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.295 179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.54 -44.59 1.46 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 109.298 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 1.7 m -59.63 -56.11 25.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.443 1.09 . . . . 0.0 108.273 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -40.57 -52.3 2.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.31 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 39.4 mm-40 -55.44 -45.43 76.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.334 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -72.67 -11.34 60.59 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.084 . . . . 0.0 110.023 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 87.5 m -120.41 54.21 1.06 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 108.289 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -103.08 -55.89 2.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.434 1.084 . . . . 0.0 110.256 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 74.8 p -70.72 -24.74 62.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.373 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -52.27 135.53 32.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.509 1.131 . . . . 0.0 110.015 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -53.79 -61.0 2.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.097 . . . . 0.0 109.291 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -93.66 88.12 5.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 109.298 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 mppt? -63.29 -58.34 7.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.54 -69.61 0.13 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 30.7 m -45.84 -53.62 9.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 110.371 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.441 ' O ' ' N ' ' A' ' 44' ' ' CYS . 33.3 t -47.1 -66.11 0.46 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.135 . . . . 0.0 108.298 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' ARG . . . . . 0.444 ' O ' ' N ' ' A' ' 45' ' ' LYS . 17.9 mtm180 -48.96 -53.68 18.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 110.293 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -46.9 -53.04 13.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 110.25 -179.938 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . 0.702 ' O ' ' HB2' ' A' ' 47' ' ' ALA . 5.6 m-20 -71.46 -22.77 61.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' CYS . . . . . 0.441 ' N ' ' O ' ' A' ' 40' ' ' CYS . 2.9 t -77.38 -22.66 51.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 108.304 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . 0.502 ' CE ' ' OD2' ' A' ' 53' ' ' ASP . 0.0 OUTLIER -75.17 -51.08 14.26 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 179.982 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -80.17 -6.25 57.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.702 ' HB2' ' O ' ' A' ' 43' ' ' ASN . . . -65.1 -62.14 1.72 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 44.2 t0 -121.79 -32.55 3.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.105 . . . . 0.0 109.305 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.417 ' O ' ' HB2' ' A' ' 53' ' ' ASP . 1.6 m -80.73 53.03 1.81 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.515 1.135 . . . . 0.0 108.293 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.469 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.2 OUTLIER -83.06 -53.81 0.58 Allowed Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 0.0 110.331 179.959 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.469 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.97 -33.78 4.36 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.511 1.795 . . . . 0.0 111.033 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 62.0 mt-30 -64.66 -52.03 59.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.305 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . 0.502 ' OD2' ' CE ' ' A' ' 45' ' ' LYS . 14.2 t70 -53.26 -31.56 44.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . 0.408 ' O ' ' C ' ' A' ' 55' ' ' VAL . 19.0 mttt -71.6 -62.58 1.36 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.263 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.729 ' O ' ' HB3' ' A' ' 58' ' ' ALA . 55.8 t -39.98 -57.77 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.311 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' CYS . . . . . 0.645 ' SG ' HD12 ' A' ' 20' ' ' LEU . 48.6 t -41.67 -62.47 0.88 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 108.272 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . . . . . . . . . 20.7 t0 -42.97 -47.67 5.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.729 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -42.41 -57.75 2.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.28 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 44.3 t -43.64 -52.49 6.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 108.288 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 95.6 mtt180 -60.42 -35.26 75.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.269 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.451 ' N ' ' O ' ' A' ' 58' ' ' ALA . 1.2 ttp -71.7 -43.5 65.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.109 . . . . 0.0 110.975 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.54 -53.17 14.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 63' ' ' CYS . . . . . 0.411 ' HA ' ' HB3' ' A' ' 66' ' ' ALA . 17.1 t -49.55 -54.99 15.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.469 1.106 . . . . 0.0 108.286 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 13.0 t-80 -39.88 -56.3 1.82 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.133 . . . . 0.0 109.597 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.01 -48.84 67.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 66' ' ' ALA . . . . . 0.411 ' HB3' ' HA ' ' A' ' 63' ' ' CYS . . . -46.89 -59.35 3.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.544 1.153 . . . . 0.0 109.298 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 67' ' ' CYS . . . . . 0.416 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 6.4 t -57.28 -46.73 82.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 108.337 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.0 -44.94 67.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.097 . . . . 0.0 110.308 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -78.48 -18.4 54.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 0.0 109.309 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.416 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -72.34 -72.16 0.25 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 8.8 m-80 -78.3 -69.09 0.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 109.281 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 72' ' ' CYS . . . . . 0.593 ' O ' ' HB2' ' A' ' 73' ' ' ALA . 8.4 m -65.66 -178.6 0.57 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 108.271 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . 0.593 ' HB2' ' O ' ' A' ' 72' ' ' CYS . . . 170.68 -49.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.7 t -83.58 -39.24 20.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.981 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -54.41 -24.29 19.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 110.266 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -105.93 104.79 50.86 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 108.316 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 177.81 8.08 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.49 1.784 . . . . 0.0 110.983 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . 0.432 ' O ' ' CB ' ' A' ' 79' ' ' HIS . 39.6 tptt -71.81 142.13 49.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 109.26 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . 0.432 ' CB ' ' O ' ' A' ' 78' ' ' LYS . 0.1 OUTLIER 82.09 -53.38 0.23 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.598 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 2.9 mp0 -74.45 164.88 26.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 110.269 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 6.4 p80 -156.54 -49.04 0.07 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.473 1.108 . . . . 0.0 109.638 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.9 mtmt -85.23 53.95 2.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -88.14 137.55 32.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.135 . . . . 0.0 109.993 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 27.6 m-20 -55.47 -42.67 74.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -63.7 -18.43 64.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 110.413 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 2.7 t -94.65 -43.44 8.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 108.294 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 43.1 mtp180 -59.73 -33.86 72.19 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.15 . . . . 0.0 110.303 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -72.12 -32.71 67.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 109.294 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 3.7 t -72.63 -58.72 3.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 108.31 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 90' ' ' MET . . . . . 0.446 ' HG3' ' N ' ' A' ' 91' ' ' LYS . 2.5 ppp? -57.42 -24.24 54.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 111.007 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . 0.446 ' N ' ' HG3' ' A' ' 90' ' ' MET . 6.6 ttpt -80.84 -7.05 59.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.324 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 30.5 m -89.07 -43.1 11.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 110.43 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 93' ' ' ASN . . . . . 0.407 ' O ' ' N ' ' A' ' 95' ' ' LYS . 0.2 OUTLIER -115.6 -55.07 2.47 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.45 1.094 . . . . 0.0 109.305 179.974 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 94' ' ' CYS . . . . . 0.428 ' C ' ' O ' ' A' ' 90' ' ' MET . 60.2 m -69.76 65.36 0.22 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.563 1.164 . . . . 0.0 108.304 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.407 ' N ' ' O ' ' A' ' 93' ' ' ASN . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.278 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 9.4 mm . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 10.8 t -122.33 -51.86 1.96 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 110.011 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -147.43 109.5 4.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.14 . . . . 0.0 110.273 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.658 ' O ' ' HB3' ' A' ' 5' ' ' ALA . 0.2 OUTLIER -170.05 148.14 3.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 111.036 179.957 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.658 ' HB3' ' O ' ' A' ' 4' ' ' PHE . . . 80.95 154.89 0.12 Allowed Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.094 . . . . 0.0 109.316 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 155.63 43.11 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.465 1.771 . . . . 0.0 110.993 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.4 ' O ' ' CB ' ' A' ' 8' ' ' ASP . 76.8 t -76.79 -78.51 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.11 . . . . 0.0 109.32 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . 0.4 ' CB ' ' O ' ' A' ' 7' ' ' VAL . 6.4 m-20 75.22 121.08 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.94 ' SG ' ' SG ' ' A' ' 13' ' ' CYS . 0.1 OUTLIER -78.08 68.42 4.11 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.15 . . . . 0.0 108.317 179.986 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -97.25 -77.59 0.49 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.27 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -71.51 -3.97 55.75 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.561 1.163 . . . . 0.0 111.02 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 3.2 mm100 -96.83 -25.18 15.56 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.448 0.734 . . . . 0.0 110.272 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.94 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 50.1 m -105.03 64.03 0.71 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 108.303 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.439 ' O ' ' N ' ' A' ' 18' ' ' GLU . 2.7 m -96.13 -41.93 8.47 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 110.414 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.596 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.9 OUTLIER -63.36 -45.49 84.44 Favored Pre-proline 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 110.421 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . 0.596 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.03 -23.96 13.23 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.525 1.803 . . . . 0.0 111.012 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . 0.511 ' HB3' HD23 ' A' ' 20' ' ' LEU . 4.9 m -114.72 30.77 7.1 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.485 1.116 . . . . 0.0 108.336 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.523 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.3 OUTLIER -77.69 -50.03 2.04 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.381 1.051 . . . . 0.0 110.32 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . 0.523 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.3 Cg_endo -74.99 -37.9 1.83 Allowed 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.476 1.777 . . . . 0.0 110.951 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.61 HD13 ' HA ' ' A' ' 53' ' ' ASP . 2.0 tp -56.52 -59.24 5.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.271 -179.915 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 2.3 m -50.84 -49.87 57.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 110.355 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.08 -28.28 57.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.289 -179.922 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -68.78 -63.07 1.13 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 108.302 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -49.63 -47.96 49.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 0.0 109.293 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.407 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -52.57 -68.32 0.18 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 110.284 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.4 OUTLIER -39.69 -40.09 0.87 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 39.6 m -66.0 -58.15 6.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.563 1.165 . . . . 0.0 108.297 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -41.38 -52.5 3.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 -179.943 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 23.2 mm-40 -51.37 -56.72 11.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.339 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -62.16 -25.02 67.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 110.006 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 57.1 m -106.97 51.74 0.73 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 108.276 -179.932 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -77.15 -44.75 29.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 110.293 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 44.5 p -132.3 66.33 1.56 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.417 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -110.88 150.53 29.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 109.958 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.97 -69.38 0.14 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.271 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -108.17 91.29 3.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 109.334 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.15 -46.27 75.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.273 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.433 ' HG3' ' CD ' ' A' ' 42' ' ' ARG . 0.1 OUTLIER -54.37 -63.99 0.97 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.087 . . . . 0.0 109.332 -179.974 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 14.9 m -51.16 -47.25 62.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.404 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 7.8 t -46.99 -64.76 0.69 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 108.266 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' ARG . . . . . 0.403 ' O ' ' N ' ' A' ' 44' ' ' CYS . 75.8 mtp180 -59.32 -52.95 63.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 110.309 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.433 ' CD ' ' HG3' ' A' ' 38' ' ' LYS . 0.1 OUTLIER -42.78 -61.7 1.19 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.11 . . . . 0.0 110.302 179.98 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 7.5 t-20 -57.53 -29.81 64.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.286 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' CYS . . . . . 0.456 ' HA ' ' CB ' ' A' ' 47' ' ' ALA . 4.7 t -68.32 -23.67 64.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 108.293 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 3.8 ttpm? -64.24 -40.09 95.31 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 109.335 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 4.9 mttt -92.02 -13.23 31.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.456 ' CB ' ' HA ' ' A' ' 44' ' ' CYS . . . -58.4 -58.18 9.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.283 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 2.9 t70 -158.07 44.16 0.31 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.7 m -143.84 20.18 1.81 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 108.346 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.539 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.7 OUTLIER -68.33 -49.67 31.62 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 110.3 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.539 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.2 Cg_endo -75.03 -38.22 1.67 Allowed 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.51 1.795 . . . . 0.0 111.001 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 78.2 mt-30 -60.57 -46.37 90.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.299 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . 0.61 ' HA ' HD13 ' A' ' 20' ' ' LEU . 37.7 t0 -61.3 -36.11 79.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.143 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . 0.42 ' C ' ' N ' ' A' ' 56' ' ' CYS . 7.6 mtpp -63.42 -60.81 2.88 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.13 . . . . 0.0 109.289 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 78.1 t -43.8 -27.73 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' CYS . . . . . 0.587 ' HB3' HD22 ' A' ' 20' ' ' LEU . 44.3 t -87.09 -59.88 2.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 0.0 108.297 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.409 ' C ' ' O ' ' A' ' 56' ' ' CYS . 0.3 OUTLIER -39.99 -33.43 0.21 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.554 1.159 . . . . 0.0 109.266 -179.97 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.464 ' O ' ' N ' ' A' ' 61' ' ' MET . . . -66.3 -55.34 16.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.295 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.42 ' N ' ' O ' ' A' ' 56' ' ' CYS . 13.5 t -51.31 -27.9 10.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 108.284 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 15.6 mtp180 -82.14 -26.77 33.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.523 1.14 . . . . 0.0 110.362 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . 0.464 ' N ' ' O ' ' A' ' 58' ' ' ALA . 0.0 OUTLIER -83.35 -12.08 56.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.52 1.137 . . . . 0.0 110.97 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 55.9 mttt -96.56 -59.74 1.76 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 63' ' ' CYS . . . . . 0.478 ' HA ' ' HB3' ' A' ' 66' ' ' ALA . 0.0 OUTLIER -46.14 -40.95 11.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 108.308 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.449 ' NE2' ' C ' ' A' ' 95' ' ' LYS . 0.0 OUTLIER -48.96 -62.1 1.71 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.603 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.16 -36.83 84.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 66' ' ' ALA . . . . . 0.478 ' HB3' ' HA ' ' A' ' 63' ' ' CYS . . . -56.65 -59.75 4.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.284 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 67' ' ' CYS . . . . . 0.532 ' O ' ' HB3' ' A' ' 70' ' ' ALA . 34.4 t -49.09 -45.9 43.93 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 108.308 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -57.21 -46.67 82.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 110.313 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -81.81 4.03 23.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 109.283 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.532 ' HB3' ' O ' ' A' ' 67' ' ' CYS . . . -92.09 -70.76 0.68 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.094 . . . . 0.0 109.239 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . 0.432 ' O ' ' N ' ' A' ' 73' ' ' ALA . 8.9 m-80 -89.95 -55.1 3.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.559 1.162 . . . . 0.0 109.271 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 78.1 m -71.04 62.05 0.29 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.454 1.097 . . . . 0.0 108.29 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . 0.432 ' N ' ' O ' ' A' ' 71' ' ' ASN . . . -88.43 -31.34 18.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 1.152 . . . . 0.0 109.316 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -93.85 -50.46 5.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.011 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 12.1 mp0 -47.77 -25.64 1.32 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.107 . . . . 0.0 110.259 -179.945 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 23.0 m -116.9 100.93 53.62 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 108.34 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 166.15 29.86 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.485 1.782 . . . . 0.0 111.027 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.34 56.8 2.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -169.42 38.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.587 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -155.13 -177.32 6.45 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.566 1.166 . . . . 0.0 110.313 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 2.6 p80 -119.04 -48.71 2.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 109.622 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -158.02 79.44 0.84 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.29 179.928 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -69.74 154.41 42.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.002 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 23.2 t0 -57.44 -64.25 0.96 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.307 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 1.5 t -48.39 -31.12 5.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 110.41 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 49.2 t -72.15 -62.85 1.28 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.1 . . . . 0.0 108.286 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 50.1 mtp180 -44.92 -39.66 5.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 110.302 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -71.7 -53.86 12.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.094 . . . . 0.0 109.333 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 46.8 t -44.11 -41.16 5.42 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.517 1.136 . . . . 0.0 108.312 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 90' ' ' MET . . . . . . . . . . . . . 35.9 mtp -71.31 -60.79 2.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.979 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 11.0 ttmt -51.18 -25.41 5.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 99.6 m -66.54 -58.4 5.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 110.375 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 93' ' ' ASN . . . . . 0.449 ' O ' ' N ' ' A' ' 95' ' ' LYS . 6.9 m-80 -124.3 -64.55 1.11 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 109.358 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 94' ' ' CYS . . . . . 0.402 ' O ' ' C ' ' A' ' 95' ' ' LYS . 74.8 m -68.44 71.77 0.2 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 108.298 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.449 ' C ' ' NE2' ' A' ' 64' ' ' HIS . 2.0 tmtt? . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.296 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 2.7 mp . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 49.7 m -49.44 116.72 1.85 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 110.038 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -75.03 110.88 9.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.273 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 79.4 m-85 54.26 174.4 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 110.977 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . 63.25 146.6 0.09 OUTLIER Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.45 1.094 . . . . 0.0 109.305 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 147.89 34.56 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.485 1.782 . . . . 0.0 111.021 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 15.9 t -50.9 149.37 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 15.4 p-10 -101.39 165.63 11.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 52.9 m -135.22 -48.59 0.72 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 108.321 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 5.1 mttt -51.33 -56.0 15.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.283 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -66.67 -54.57 21.71 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.47 1.106 . . . . 0.0 111.023 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -44.02 -39.3 4.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 0.794 . . . . 0.0 110.271 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 1.233 ' SG ' ' SG ' ' A' ' 59' ' ' CYS . 6.5 t -75.86 77.25 2.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 108.265 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.423 ' O ' ' CB ' ' A' ' 18' ' ' GLU . 3.4 m -115.86 -43.88 2.97 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.094 . . . . 0.0 110.356 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.605 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -73.41 -45.38 7.66 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 110.439 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . 0.605 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.2 Cg_endo -75.01 -26.58 10.76 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.49 1.784 . . . . 0.0 111.024 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . 0.572 ' HB3' HD23 ' A' ' 20' ' ' LEU . 39.2 m -108.94 20.62 18.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 108.318 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.538 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.6 OUTLIER -72.94 -49.14 7.7 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.327 179.937 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . 0.538 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.2 Cg_endo -74.94 -3.75 14.38 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.518 1.799 . . . . 0.0 110.982 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.697 HD22 ' HB2' ' A' ' 56' ' ' CYS . 2.9 tp -93.74 -63.18 1.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 109.317 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 3.5 m -46.73 -53.74 11.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.095 . . . . 0.0 110.378 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.75 -36.36 36.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.401 ' SG ' ' OE1' ' A' ' 52' ' ' GLN . 1.8 t -63.6 -59.75 4.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 108.295 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.86 -47.86 70.59 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.584 1.178 . . . . 0.0 109.301 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.404 ' O ' ' C ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -55.17 -68.47 0.19 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.468 1.105 . . . . 0.0 110.267 -179.972 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 25' ' ' GLU . 0.0 OUTLIER -39.85 -46.46 1.98 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 109.302 -179.954 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . 0.4 ' O ' ' N ' ' A' ' 31' ' ' CYS . 92.9 m -64.1 -52.23 60.21 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.462 1.101 . . . . 0.0 108.276 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -44.2 -49.47 9.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.331 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 35.8 mm-40 -54.29 -57.81 9.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 110.295 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.82 -20.36 63.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.05 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.4 ' N ' ' O ' ' A' ' 27' ' ' CYS . 69.7 m -107.89 51.08 0.75 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.098 . . . . 0.0 108.292 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -92.05 -56.85 2.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 110.318 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 76.5 p -74.07 -26.79 60.57 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.487 1.117 . . . . 0.0 110.397 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 1.1 m -48.76 115.91 1.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 109.993 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -46.34 -67.67 0.26 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 109.34 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -75.44 80.36 2.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 109.311 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.5 mtmt -63.25 -58.69 6.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.25 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.3 tttp -42.24 -60.44 1.46 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 15.9 m -47.38 -47.05 26.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.423 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 2.0 t -62.6 -51.67 66.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.142 . . . . 0.0 108.334 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' ARG . . . . . . . . . . . . . 27.1 mtm180 -53.24 -29.68 33.99 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.333 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.0 -52.97 7.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 110.302 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 -47.92 -34.94 9.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 109.283 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' CYS . . . . . 0.644 ' SG ' ' SG ' ' A' ' 49' ' ' CYS . 46.1 t -50.3 -44.35 53.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.094 . . . . 0.0 108.263 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . 9.9 tttt -50.0 -31.19 12.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.449 1.093 . . . . 0.0 109.279 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 3.7 mmtp -92.96 -25.63 17.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.149 . . . . 0.0 109.273 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -53.98 -59.61 4.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 12.0 t0 -179.34 54.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . 0.644 ' SG ' ' SG ' ' A' ' 44' ' ' CYS . 1.6 m -142.83 20.32 1.98 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 108.333 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.533 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.7 OUTLIER -70.04 -49.94 17.71 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 110.302 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.533 ' CD ' ' N ' ' A' ' 50' ' ' GLU . 18.3 Cg_endo -74.98 -26.42 10.97 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.523 1.802 . . . . 0.0 110.998 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . 0.403 ' CD ' ' O ' ' A' ' 19' ' ' PRO . 79.5 mt-30 -73.85 -49.37 25.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . 0.458 ' HA ' HD13 ' A' ' 20' ' ' LEU . 6.3 t70 -61.65 -43.11 99.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.145 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . 0.449 ' O ' ' N ' ' A' ' 57' ' ' ASP . 15.7 mtpt -53.51 -53.29 53.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.299 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . . . . . . . . . 6.8 t -50.86 -30.39 8.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.44 1.087 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' CYS . . . . . 0.697 ' HB2' HD22 ' A' ' 20' ' ' LEU . 5.4 t -71.9 -35.1 69.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 108.308 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.449 ' N ' ' O ' ' A' ' 54' ' ' LYS . 52.1 t0 -61.59 -53.62 53.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 0.0 109.312 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . . . . . . . . . . . -57.19 -27.71 62.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 1.233 ' SG ' ' SG ' ' A' ' 13' ' ' CYS . 15.7 t -72.48 -57.3 4.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 108.304 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 5.1 mtt85 -60.12 -24.84 64.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 110.267 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -78.45 -49.96 12.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 110.974 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.47 -54.51 27.35 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.321 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 63' ' ' CYS . . . . . 0.505 ' O ' ' HB3' ' A' ' 66' ' ' ALA . 42.0 t -42.26 -59.7 1.72 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 0.0 108.272 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.3 t-160 -42.51 -69.12 0.15 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 1.146 . . . . 0.0 109.635 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 5.2 mttp -49.24 -40.85 35.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.301 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 66' ' ' ALA . . . . . 0.505 ' HB3' ' O ' ' A' ' 63' ' ' CYS . . . -59.22 -44.93 92.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.298 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 67' ' ' CYS . . . . . 0.424 ' O ' ' N ' ' A' ' 71' ' ' ASN . 0.8 OUTLIER -67.75 -44.98 76.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 108.287 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.471 ' HB2' ' CE ' ' A' ' 90' ' ' MET . 2.6 ttt180 -53.84 -60.41 3.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.293 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -61.25 -39.34 89.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 109.349 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.469 ' CB ' ' O ' ' A' ' 66' ' ' ALA . . . -66.94 -86.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 0.0 109.32 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . 0.424 ' N ' ' O ' ' A' ' 67' ' ' CYS . 0.5 OUTLIER -43.09 -69.19 0.14 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 179.976 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 72' ' ' CYS . . . . . 0.452 ' SG ' ' N ' ' A' ' 90' ' ' MET . 39.5 m -79.02 79.48 5.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 108.297 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -95.2 -51.27 4.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 1.1 m -97.63 33.88 1.96 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.126 . . . . 0.0 109.998 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 75' ' ' GLU . . . . . 0.472 ' O ' ' CG2' ' A' ' 85' ' ' THR . 4.2 mm-40 -123.77 -39.8 2.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.137 . . . . 0.0 110.318 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.8 m -98.67 109.28 52.58 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 108.27 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -163.04 0.17 Allowed 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.484 1.781 . . . . 0.0 110.985 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.96 159.83 15.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.321 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 47.53 63.61 1.92 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 109.595 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -153.14 154.44 34.8 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.537 1.148 . . . . 0.0 110.311 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 16.8 m-70 -100.43 78.51 2.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.597 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 3.2 mtmp? 44.69 88.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 0.0 109.292 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 88.3 p -64.18 164.45 10.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 109.997 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 1.8 p-10 -64.33 -48.9 73.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.12 . . . . 0.0 109.259 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 85' ' ' THR . . . . . 0.472 ' CG2' ' O ' ' A' ' 75' ' ' GLU . 1.1 t -53.47 -39.83 64.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.358 -179.931 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 52.1 t -65.92 -65.76 0.64 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 108.316 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 31.6 mtp180 -51.76 -27.8 13.29 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.488 1.117 . . . . 0.0 110.325 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 88' ' ' ALA . . . . . 0.434 ' O ' ' CB ' ' A' ' 91' ' ' LYS . . . -77.59 -43.76 30.62 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -59.24 -60.58 3.63 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.55 1.156 . . . . 0.0 108.277 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 90' ' ' MET . . . . . 0.471 ' CE ' ' HB2' ' A' ' 68' ' ' ARG . 73.4 mtp -46.7 -25.89 0.82 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.537 1.148 . . . . 0.0 110.97 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . 0.434 ' CB ' ' O ' ' A' ' 88' ' ' ALA . 5.8 tttt -48.68 -61.28 2.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 26.0 m -97.99 -15.62 20.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 110.361 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 93' ' ' ASN . . . . . . . . . . . . . 66.4 m-80 -102.1 31.41 3.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.307 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 94' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER 176.65 95.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.143 . . . . 0.0 108.31 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.945 HD13 ' N ' ' A' ' 2' ' ' SER . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . 0.945 ' N ' HD13 ' A' ' 1' ' ' ILE . 0.1 OUTLIER -133.33 107.2 7.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 110.035 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 32.8 mt-10 -71.43 170.92 12.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 110.244 -179.937 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.513 ' O ' ' CG ' ' A' ' 4' ' ' PHE . 18.1 p90 -172.42 106.54 0.18 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 111.051 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -177.83 151.67 0.85 Allowed Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.553 1.158 . . . . 0.0 109.276 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 167.76 26.33 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.551 1.816 . . . . 0.0 110.981 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.441 HG12 ' H ' ' A' ' 9' ' ' CYS . 36.9 t -104.39 159.82 5.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.258 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 18.4 t0 -159.87 36.28 0.18 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.501 1.126 . . . . 0.0 109.257 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . 0.881 ' SG ' ' SG ' ' A' ' 59' ' ' CYS . 0.5 OUTLIER 45.95 41.15 7.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 108.279 179.97 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.468 ' CG ' ' N ' ' A' ' 11' ' ' GLY . 4.5 pttp -82.02 -50.26 9.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.348 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . 0.468 ' N ' ' CG ' ' A' ' 10' ' ' LYS . . . -93.86 0.62 67.36 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.464 1.103 . . . . 0.0 110.998 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -108.34 1.41 21.82 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.43 0.723 . . . . 0.0 110.286 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.663 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 56.3 m -116.02 65.38 0.7 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 108.293 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.7 m -115.92 -47.27 2.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 110.438 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.579 ' N ' ' CD ' ' A' ' 16' ' ' PRO . 0.8 OUTLIER -75.3 -46.82 4.49 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 110.377 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' PRO . . . . . 0.579 ' CD ' ' N ' ' A' ' 15' ' ' THR . 18.3 Cg_endo -74.97 -8.28 19.96 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.486 1.782 . . . . 0.0 111.001 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 87.9 m -127.76 14.46 6.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 108.262 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.455 ' N ' ' CD ' ' A' ' 19' ' ' PRO . 0.0 OUTLIER -66.51 -54.47 23.7 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 110.268 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' PRO . . . . . 0.455 ' CD ' ' N ' ' A' ' 18' ' ' GLU . 18.4 Cg_endo -74.98 -32.1 5.68 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.466 1.772 . . . . 0.0 111.036 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.743 ' C ' HD22 ' A' ' 20' ' ' LEU . 0.0 OUTLIER -63.92 -59.55 4.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.646 ' N ' HD13 ' A' ' 20' ' ' LEU . 12.4 m -50.99 -51.25 54.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 110.355 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.85 -38.07 33.59 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 109.312 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 1.8 t -66.53 -52.5 45.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 108.311 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -57.57 -46.38 84.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 109.317 179.946 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -56.11 -66.98 0.34 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.457 1.098 . . . . 0.0 110.282 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 8.6 tmtt? -39.51 -38.74 0.62 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.277 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 71.1 m -68.72 -59.92 2.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.122 . . . . 0.0 108.29 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -42.01 -47.83 4.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 44.3 mm-40 -56.75 -54.08 50.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 110.338 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -64.87 -19.21 65.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.994 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.491 ' O ' ' CD ' ' A' ' 37' ' ' LYS . 98.0 m -118.53 59.4 0.81 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 108.284 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -95.88 -59.83 1.77 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 110.293 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 10.6 t -77.71 -7.41 56.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 110.397 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.13 115.02 4.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.967 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.75 -67.92 0.22 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 109.268 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -81.52 83.42 7.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.491 ' CD ' ' O ' ' A' ' 31' ' ' CYS . 14.9 mtmm -68.48 -52.39 32.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -44.94 -51.63 9.56 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' THR . . . . . . . . . . . . . 99.3 m -68.21 -58.15 4.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.582 1.176 . . . . 0.0 110.386 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 16.8 t -41.7 -55.15 3.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.466 1.104 . . . . 0.0 108.299 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' ARG . . . . . 0.434 ' O ' ' N ' ' A' ' 44' ' ' CYS . 60.6 mtm180 -59.19 -54.28 48.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.095 . . . . 0.0 110.305 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.409 ' O ' ' N ' ' A' ' 45' ' ' LYS . 0.0 OUTLIER -43.07 -58.87 2.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.097 . . . . 0.0 110.303 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' ASN . . . . . . . . . . . . . 3.4 t-20 -52.81 -32.67 45.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.317 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' CYS . . . . . 0.434 ' N ' ' O ' ' A' ' 41' ' ' ARG . 10.9 t -76.21 -29.0 57.44 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.488 1.118 . . . . 0.0 108.333 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . 0.409 ' N ' ' O ' ' A' ' 42' ' ' ARG . 0.0 OUTLIER -66.93 -29.73 69.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.321 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . 0.463 ' HD2' ' CG ' ' A' ' 50' ' ' GLU . 2.7 mmmm -90.95 -14.02 32.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.408 ' HB3' ' O ' ' A' ' 44' ' ' CYS . . . -58.07 -60.59 3.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' ASP . . . . . . . . . . . . . 5.8 t70 -159.1 51.35 0.37 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.274 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' CYS . . . . . . . . . . . . . 1.6 m -150.67 31.51 0.64 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 108.331 179.932 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.549 ' N ' ' CD ' ' A' ' 51' ' ' PRO . 0.1 OUTLIER -78.29 -48.97 1.9 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.303 -179.979 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.705 ' O ' HG23 ' A' ' 55' ' ' VAL . 18.5 Cg_endo -74.94 -24.38 13.01 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.512 1.796 . . . . 0.0 111.014 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 34.6 mt-30 -76.53 -55.79 5.21 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 110.292 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 7.5 t70 -53.07 -29.95 33.27 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 57' ' ' ASP . 2.1 mttm -71.63 -64.37 0.94 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.155 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.705 HG23 ' O ' ' A' ' 51' ' ' PRO . 76.4 t -40.9 -33.73 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 109.304 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' CYS . . . . . 0.725 ' SG ' HD12 ' A' ' 20' ' ' LEU . 1.2 t -59.85 -54.92 40.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 108.322 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' ASP . . . . . 0.445 ' N ' ' O ' ' A' ' 54' ' ' LYS . 5.3 t0 -50.78 -42.93 58.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.443 1.09 . . . . 0.0 109.339 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' ALA . . . . . 0.473 ' HB3' ' O ' ' A' ' 55' ' ' VAL . . . -51.29 -47.71 62.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.288 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.881 ' SG ' ' SG ' ' A' ' 9' ' ' CYS . 16.2 t -54.08 -56.75 15.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.133 . . . . 0.0 108.325 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' ARG . . . . . . . . . . . . . 97.0 mtt180 -59.34 -34.7 72.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 110.342 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 61' ' ' MET . . . . . . . . . . . . . 2.3 ttp -64.37 -49.51 71.34 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 0.0 111.017 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 62' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.77 -41.97 95.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 63' ' ' CYS . . . . . 0.504 ' O ' ' CB ' ' A' ' 67' ' ' CYS . 1.1 m -60.22 -27.14 66.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 108.3 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -63.05 -44.07 96.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.655 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.55 -34.4 21.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.432 1.082 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 66' ' ' ALA . . . . . 0.477 ' HB3' ' HA ' ' A' ' 63' ' ' CYS . . . -70.02 -27.84 65.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 67' ' ' CYS . . . . . 0.504 ' CB ' ' O ' ' A' ' 63' ' ' CYS . 52.6 t -85.03 -16.45 40.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 108.331 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.48 -34.13 54.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 110.289 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -88.8 -23.01 22.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.359 179.937 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -76.08 -87.86 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.297 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -53.54 -71.35 0.07 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 72' ' ' CYS . . . . . . . . . . . . . 86.5 m -72.07 157.69 37.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 108.273 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 73' ' ' ALA . . . . . . . . . . . . . . . -172.51 -51.01 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 74' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.31 -37.68 60.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.115 . . . . 0.0 109.977 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 75' ' ' GLU . . . . . . . . . . . . . 3.1 mp0 -65.97 -33.79 76.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.335 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 76' ' ' CYS . . . . . . . . . . . . . 1.7 m -111.14 102.75 53.7 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.487 1.117 . . . . 0.0 108.294 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 77' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 -172.99 1.4 Allowed 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.476 1.777 . . . . 0.0 111.013 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 78' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -97.18 60.57 1.68 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 109.267 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 79' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 178.52 50.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.6 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 80' ' ' GLU . . . . . 0.413 ' HA ' ' OE1' ' A' ' 80' ' ' GLU . 0.0 OUTLIER -173.06 151.93 2.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.329 179.958 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 12.8 p80 -104.88 -56.62 2.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.45 1.094 . . . . 0.0 109.591 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -129.41 67.62 1.43 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.123 . . . . 0.0 109.341 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . . . . . . . . . 17.1 t -65.23 151.48 46.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.984 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 84' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -57.38 -63.89 1.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 11.1 t -52.23 -39.72 60.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.153 . . . . 0.0 110.442 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 86' ' ' CYS . . . . . . . . . . . . . 51.7 t -58.62 -62.3 1.96 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 108.281 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 87' ' ' ARG . . . . . . . . . . . . . 39.8 mtp180 -45.67 -42.29 11.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 110.28 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -60.94 -43.78 98.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.303 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 89' ' ' CYS . . . . . 0.434 ' O ' ' N ' ' A' ' 93' ' ' ASN . 15.0 t -67.1 -58.84 4.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 108.307 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 90' ' ' MET . . . . . 0.403 ' HE2' ' HB3' ' A' ' 94' ' ' CYS . 8.5 mtp -57.97 -18.76 25.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 111.022 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.62 -37.36 70.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.544 1.152 . . . . 0.0 109.303 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 2.4 m -103.28 -59.16 1.76 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.417 1.073 . . . . 0.0 110.418 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 93' ' ' ASN . . . . . 0.434 ' N ' ' O ' ' A' ' 89' ' ' CYS . 1.9 m-80 -48.36 -39.89 23.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 109.273 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 94' ' ' CYS . . . . . 0.403 ' HB3' ' HE2' ' A' ' 90' ' ' MET . 2.0 t -131.59 -141.51 0.22 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 108.318 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.541 1.151 . . . . 0.0 109.269 -179.993 . . . . . . . . 1 1 . 1 stop_ save_