data_1mrt_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 1mrt _Structure_validation_residue.Date_analyzed 2016-10-06 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 0.409 ' HA ' ' CB ' ' A' ' 38' ' ' PRO . 5.4 mmtp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.315 -0.624 . . . . 10.32 109.315 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.58 ' CB ' ' N ' ' A' ' 39' ' ' VAL . 0.9 OUTLIER -125.46 -41.28 2.04 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.437 1.086 . . . . 6.5800000000000001 110.02 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.57 ' SG ' ' CB ' ' A' ' 48' ' ' CYS . 50.6 t -144.78 -48.35 0.25 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.449 1.093 . . . . 2.3500000000000001 108.303 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -138.98 -173.75 3.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.447 1.092 . . . . 2.5899999999999999 108.276 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' SER . . . . . . . . . . . . . 18.7 m -94.9 -7.95 38.58 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 2.1800000000000002 110.045 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -108.64 -23.71 11.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 1.9299999999999999 108.294 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . 0.542 ' N ' ' CD ' ' A' ' 38' ' ' PRO . 5.4 m -135.73 51.15 5.08 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 2.0699999999999998 108.309 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' PRO . . . . . 0.542 ' CD ' ' N ' ' A' ' 37' ' ' CYS . 18.4 Cg_endo -74.93 67.29 5.89 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.526 1.803 . . . . 4.29 110.976 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.58 ' N ' ' CB ' ' A' ' 32' ' ' SER . 0.0 OUTLIER 179.68 62.99 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 5.0300000000000002 109.338 179.945 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . 0.5 ' C ' ' O ' ' A' ' 39' ' ' VAL . . . 28.01 43.11 0.03 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.492 1.12 . . . . 2.52 111.008 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' CYS . . . . . 0.515 ' O ' ' N ' ' A' ' 45' ' ' SER . 0.0 OUTLIER -37.6 153.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.297 -1.001 . . . . 1.6699999999999999 108.297 -179.981 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.456 ' O ' ' N ' ' A' ' 45' ' ' SER . . . -53.63 -66.33 0.41 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 2.1600000000000001 109.338 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . 0.554 ' O ' ' CG1' ' A' ' 49' ' ' ILE . 5.2 tttt -54.14 -19.3 4.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 6.8399999999999999 109.321 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' CYS . . . . . 0.418 ' O ' ' C ' ' A' ' 45' ' ' SER . 59.4 m -113.08 25.71 11.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 2.96 108.328 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' SER . . . . . 0.515 ' N ' ' O ' ' A' ' 41' ' ' CYS . 10.9 m -38.13 -78.15 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.512 1.133 . . . . 3.9399999999999999 109.979 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' GLN . . . . . . . . . . . . . 52.0 tp60 -127.63 51.57 1.92 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.127 . . . . 7.6399999999999997 110.294 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.564 ' O ' ' N ' ' A' ' 49' ' ' ILE . . . 170.23 105.08 0.18 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.503 1.127 . . . . 2.8900000000000001 111.006 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' CYS . . . . . 0.57 ' CB ' ' SG ' ' A' ' 33' ' ' CYS . 38.3 t -57.17 81.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.286 -1.005 . . . . 2.4700000000000002 108.286 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' ILE . . . . . 0.564 ' N ' ' O ' ' A' ' 47' ' ' GLY . 1.8 pp -90.25 15.21 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.565 1.165 . . . . 1.6899999999999999 109.294 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' CYS . . . . . . . . . . . . . 19.0 t -116.32 104.29 11.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 1.73 108.296 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 7.5 mmmt -128.92 64.68 1.45 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 8.4299999999999997 109.306 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' GLU . . . . . 0.404 ' O ' ' CB ' ' A' ' 53' ' ' ALA . 2.6 tt0 179.09 102.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 4.6799999999999997 110.315 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . 0.404 ' CB ' ' O ' ' A' ' 52' ' ' GLU . . . 169.22 89.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 2.3999999999999999 109.312 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' SER . . . . . 0.585 ' O ' ' CB ' ' A' ' 55' ' ' ASP . 0.1 OUTLIER -88.32 36.06 0.77 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 3.3199999999999998 109.995 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . 0.585 ' CB ' ' O ' ' A' ' 54' ' ' SER . 0.2 OUTLIER 148.96 -13.85 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.491 1.12 . . . . 4.0099999999999998 109.323 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 8.6 tttt -170.48 148.04 3.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 4.4699999999999998 109.323 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -122.31 162.1 22.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 3.0800000000000001 108.272 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 6.4 p -138.93 18.2 2.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 1.9099999999999999 109.974 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -107.37 -11.27 15.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 2.6200000000000001 108.278 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' CYS . . . . . . . . . . . . . 12.0 m -134.38 -91.96 0.33 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 2.2999999999999998 108.275 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.251 1.147 0 CA-C-O 116.984 -1.484 . . . . 4.6799999999999997 109.318 179.999 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 101' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 105' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 106' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 107' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 0.489 ' HA ' ' HB3' ' A' ' 38' ' ' PRO . 5.4 mmtp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.315 -0.624 . . . . 10.32 109.315 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.692 ' HB3' ' N ' ' A' ' 39' ' ' VAL . 0.9 OUTLIER -125.46 -41.28 2.04 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.437 1.086 . . . . 6.58 110.02 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.718 ' SG ' ' HB2' ' A' ' 48' ' ' CYS . 50.6 t -144.78 -48.35 0.25 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.449 1.093 . . . . 2.35 108.303 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' CYS . . . . . 0.68 ' SG ' ' HB2' ' A' ' 37' ' ' CYS . 0.8 OUTLIER -138.98 -173.75 3.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.447 1.092 . . . . 2.59 108.276 179.98 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 35' ' ' SER . . . . . . . . . . . . . 18.7 m -94.9 -7.95 38.58 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 2.18 110.045 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' CYS . . . . . 0.528 ' C ' ' HD3' ' A' ' 38' ' ' PRO . 0.5 OUTLIER -108.64 -23.71 11.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 1.93 108.294 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 37' ' ' CYS . . . . . 0.68 ' HB2' ' SG ' ' A' ' 34' ' ' CYS . 5.4 m -135.73 51.15 5.08 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 2.07 108.309 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' PRO . . . . . 0.768 ' O ' HG13 ' A' ' 39' ' ' VAL . 18.4 Cg_endo -74.93 67.29 5.89 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.526 1.803 . . . . 4.29 110.976 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.768 HG13 ' O ' ' A' ' 38' ' ' PRO . 0.0 OUTLIER 179.68 62.99 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 5.03 109.338 179.945 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.5 ' C ' ' O ' ' A' ' 39' ' ' VAL . . . 28.01 43.11 0.03 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.492 1.12 . . . . 2.52 111.008 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 41' ' ' CYS . . . . . 0.663 ' CB ' ' HB3' ' A' ' 37' ' ' CYS . 0.0 OUTLIER -37.6 153.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.297 -1.001 . . . . 1.67 108.297 -179.981 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.456 ' O ' ' N ' ' A' ' 45' ' ' SER . . . -53.63 -66.33 0.41 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 2.16 109.338 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' LYS . . . . . 0.856 ' HG2' HD11 ' A' ' 49' ' ' ILE . 5.2 tttt -54.14 -19.3 4.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 6.84 109.321 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 44' ' ' CYS . . . . . 0.418 ' O ' ' C ' ' A' ' 45' ' ' SER . 59.4 m -113.08 25.71 11.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 2.96 108.328 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' SER . . . . . 0.515 ' N ' ' O ' ' A' ' 41' ' ' CYS . 10.9 m -38.13 -78.15 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.512 1.133 . . . . 3.94 109.979 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' GLN . . . . . 0.544 ' HG3' ' O ' ' A' ' 46' ' ' GLN . 52.0 tp60 -127.63 51.57 1.92 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.127 . . . . 7.64 110.294 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.828 ' O ' HG23 ' A' ' 49' ' ' ILE . . . 170.23 105.08 0.18 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.503 1.127 . . . . 2.89 111.006 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 48' ' ' CYS . . . . . 0.718 ' HB2' ' SG ' ' A' ' 33' ' ' CYS . 38.3 t -57.17 81.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.286 -1.005 . . . . 1.75 108.286 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 49' ' ' ILE . . . . . 0.856 HD11 ' HG2' ' A' ' 43' ' ' LYS . 1.8 pp -90.25 15.21 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.565 1.165 . . . . 1.23 109.294 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 50' ' ' CYS . . . . . 0.518 ' O ' ' HD2' ' A' ' 51' ' ' LYS . 19.0 t -116.32 104.29 11.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 1.73 108.296 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.518 ' HD2' ' O ' ' A' ' 50' ' ' CYS . 7.5 mmmt -128.92 64.68 1.45 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 8.43 109.306 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 52' ' ' GLU . . . . . 0.594 ' O ' ' HB2' ' A' ' 53' ' ' ALA . 2.6 tt0 179.09 102.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 4.68 110.315 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.594 ' HB2' ' O ' ' A' ' 52' ' ' GLU . . . 169.22 89.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 2.4 109.312 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' SER . . . . . 0.658 ' O ' ' HB2' ' A' ' 55' ' ' ASP . 0.1 OUTLIER -88.32 36.06 0.77 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 3.32 109.995 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 55' ' ' ASP . . . . . 0.658 ' HB2' ' O ' ' A' ' 54' ' ' SER . 0.2 OUTLIER 148.96 -13.85 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.491 1.12 . . . . 4.01 109.323 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.406 ' O ' ' HA ' ' A' ' 53' ' ' ALA . 8.6 tttt -170.48 148.04 3.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 4.47 109.323 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' CYS . . . . . 0.409 ' CB ' ' HB2' ' A' ' 53' ' ' ALA . 0.1 OUTLIER -122.31 162.1 22.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 3.08 108.272 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 6.4 p -138.93 18.2 2.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 1.91 109.974 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.698 ' O ' ' HD3' ' A' ' 43' ' ' LYS . 0.3 OUTLIER -107.37 -11.27 15.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 2.62 108.278 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 60' ' ' CYS . . . . . . . . . . . . . 12.0 m -134.38 -91.96 0.33 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 2.3 108.275 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.251 1.147 0 CA-C-O 116.984 -1.484 . . . . 4.68 109.318 179.999 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 101' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 105' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 106' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 107' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 0.489 ' HA ' ' HB3' ' A' ' 38' ' ' PRO . 5.4 mmtp . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.315 -0.624 . . . . 10.32 109.315 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.692 ' HB3' ' N ' ' A' ' 39' ' ' VAL . 0.9 OUTLIER -125.46 -41.28 2.04 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.437 1.086 . . . . 6.58 110.02 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.718 ' SG ' ' HB2' ' A' ' 48' ' ' CYS . 50.6 t -144.78 -48.35 0.25 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.449 1.093 . . . . 2.35 108.303 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' CYS . . . . . 0.68 ' SG ' ' HB2' ' A' ' 37' ' ' CYS . 0.8 OUTLIER -138.98 -173.75 3.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.447 1.092 . . . . 2.59 108.276 179.98 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' SER . . . . . . . . . . . . . 18.7 m -94.9 -7.95 38.58 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 2.18 110.045 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . 0.528 ' C ' ' HD3' ' A' ' 38' ' ' PRO . 0.5 OUTLIER -108.64 -23.71 11.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 1.93 108.294 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . 0.68 ' HB2' ' SG ' ' A' ' 34' ' ' CYS . 5.4 m -135.73 51.15 5.08 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 2.07 108.309 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' PRO . . . . . 0.768 ' O ' HG13 ' A' ' 39' ' ' VAL . 18.4 Cg_endo -74.93 67.29 5.89 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.526 1.803 . . . . 4.29 110.976 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.768 HG13 ' O ' ' A' ' 38' ' ' PRO . 0.0 OUTLIER 179.68 62.99 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.486 1.116 . . . . 5.03 109.338 179.945 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.5 ' C ' ' O ' ' A' ' 39' ' ' VAL . . . 28.01 43.11 0.03 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.492 1.12 . . . . 2.52 111.008 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' CYS . . . . . 0.663 ' CB ' ' HB3' ' A' ' 37' ' ' CYS . 0.0 OUTLIER -37.6 153.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.297 -1.001 . . . . 1.67 108.297 -179.981 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.456 ' O ' ' N ' ' A' ' 45' ' ' SER . . . -53.63 -66.33 0.41 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 2.16 109.338 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . 0.856 ' HG2' HD11 ' A' ' 49' ' ' ILE . 5.2 tttt -54.14 -19.3 4.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 6.84 109.321 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' CYS . . . . . 0.418 ' O ' ' C ' ' A' ' 45' ' ' SER . 59.4 m -113.08 25.71 11.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 2.96 108.328 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' SER . . . . . 0.515 ' N ' ' O ' ' A' ' 41' ' ' CYS . 10.9 m -38.13 -78.15 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.512 1.133 . . . . 3.94 109.979 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' GLN . . . . . 0.544 ' HG3' ' O ' ' A' ' 46' ' ' GLN . 52.0 tp60 -127.63 51.57 1.92 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.127 . . . . 7.64 110.294 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.828 ' O ' HG23 ' A' ' 49' ' ' ILE . . . 170.23 105.08 0.18 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.503 1.127 . . . . 2.89 111.006 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' CYS . . . . . 0.718 ' HB2' ' SG ' ' A' ' 33' ' ' CYS . 38.3 t -57.17 81.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.286 -1.005 . . . . 1.75 108.286 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' ILE . . . . . 0.856 HD11 ' HG2' ' A' ' 43' ' ' LYS . 1.8 pp -90.25 15.21 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.565 1.165 . . . . 1.23 109.294 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' CYS . . . . . 0.518 ' O ' ' HD2' ' A' ' 51' ' ' LYS . 19.0 t -116.32 104.29 11.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 1.73 108.296 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.518 ' HD2' ' O ' ' A' ' 50' ' ' CYS . 7.5 mmmt -128.92 64.68 1.45 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 8.43 109.306 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' GLU . . . . . 0.594 ' O ' ' HB2' ' A' ' 53' ' ' ALA . 2.6 tt0 179.09 102.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 4.68 110.315 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.594 ' HB2' ' O ' ' A' ' 52' ' ' GLU . . . 169.22 89.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 2.4 109.312 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . 0.658 ' O ' ' HB2' ' A' ' 55' ' ' ASP . 0.1 OUTLIER -88.32 36.06 0.77 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 3.32 109.995 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . 0.658 ' HB2' ' O ' ' A' ' 54' ' ' SER . 0.2 OUTLIER 148.96 -13.85 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.491 1.12 . . . . 4.01 109.323 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.406 ' O ' ' HA ' ' A' ' 53' ' ' ALA . 8.6 tttt -170.48 148.04 3.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 4.47 109.323 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . 0.409 ' CB ' ' HB2' ' A' ' 53' ' ' ALA . 0.1 OUTLIER -122.31 162.1 22.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 3.08 108.272 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 6.4 p -138.93 18.2 2.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 1.91 109.974 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.698 ' O ' ' HD3' ' A' ' 43' ' ' LYS . 0.3 OUTLIER -107.37 -11.27 15.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 2.62 108.278 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' CYS . . . . . . . . . . . . . 12.0 m -134.38 -91.96 0.33 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 2.3 108.275 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.251 1.147 0 CA-C-O 116.984 -1.484 . . . . 4.68 109.318 179.999 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 101' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 105' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 106' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 107' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_