data_2mrt_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 2mrt _Structure_validation_residue.Date_analyzed 2016-10-08 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 ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.491 0.186 . . . . 9.0999999999999996 110.984 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . 0.502 ' CG ' ' CD ' ' A' ' 3' ' ' PRO . 4.1 t70 -107.01 160.61 25.73 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.15 . . . . 5.25 109.318 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' PRO . . . . . 0.502 ' CD ' ' CG ' ' A' ' 2' ' ' ASP . 18.4 Cg_endo -74.97 -92.51 0.01 OUTLIER 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.531 1.806 . . . . 3.23 111.029 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.603 ' CB ' ' CG ' ' A' ' 23' ' ' GLN . 69.2 m-20 -41.5 -65.38 0.45 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.098 . . . . 4.2599999999999998 109.263 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -78.51 132.02 37.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 1.72 108.326 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 8.2 p -128.4 41.04 3.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 1.1000000000000001 110.003 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 42.4 m -85.51 139.93 31.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 0.75 108.345 179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.88 179.93 2.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.111 . . . . 1.6399999999999999 109.306 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 5.0 m -114.09 5.92 16.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.462 1.101 . . . . 3.79 110.41 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -79.88 -31.38 40.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 5.1299999999999999 109.295 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 105.89 3.45 39.52 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.514 1.134 . . . . 3.52 111.026 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -85.55 6.44 27.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 0.753 . . . . 4.3499999999999996 109.944 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 0.432 ' SG ' ' N ' ' A' ' 14' ' ' SER . 12.9 p -66.1 -49.08 68.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 1.79 108.317 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' SER . . . . . 0.432 ' N ' ' SG ' ' A' ' 13' ' ' CYS . 0.4 OUTLIER 39.62 43.32 1.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 4.2300000000000004 109.991 179.925 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.6 p -63.66 -159.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 2.0099999999999998 108.28 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . 74.07 152.89 0.13 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 3.5800000000000001 109.321 -179.941 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.466 ' O ' ' CB ' ' A' ' 18' ' ' SER . . . 70.41 7.0 59.75 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.511 1.132 . . . . 3.5499999999999998 111.016 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' SER . . . . . 0.466 ' CB ' ' O ' ' A' ' 17' ' ' GLY . 11.6 t 162.32 44.53 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.466 0.745 . . . . 3.2599999999999998 110.014 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 6.4 t -94.52 139.17 31.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.098 . . . . 1.9099999999999999 108.312 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.455 ' CG ' ' O ' ' A' ' 20' ' ' LYS . 0.4 OUTLIER -114.64 13.13 17.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 6.7400000000000002 109.292 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 29.4 m -70.0 135.13 49.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 1.0600000000000001 108.317 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 60.5 mttt -77.65 -53.03 8.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 3.5800000000000001 109.343 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.603 ' CG ' ' CB ' ' A' ' 4' ' ' ASN . 24.1 pt20 -117.66 63.7 0.74 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.12 . . . . 4.0 110.289 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' CYS . . . . . . . . . . . . . 49.7 t -89.1 142.66 27.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 1.8700000000000001 108.294 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 7.0 mtmp? -148.83 65.6 1.05 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 4.1900000000000004 109.288 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.456 ' O ' ' N ' ' A' ' 28' ' ' SER . 33.6 m -96.98 51.71 1.13 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.522 1.139 . . . . 2.3999999999999999 108.278 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 6.7 m 63.13 -76.99 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 3.8100000000000001 110.41 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' SER . . . . . 0.456 ' N ' ' O ' ' A' ' 26' ' ' CYS . 16.3 m -61.57 -77.34 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.462 1.101 . . . . 2.8799999999999999 109.959 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.402 ' SG ' ' O ' ' A' ' 29' ' ' CYS . 8.4 t -73.21 65.14 0.81 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.54 1.15 . . . . 1.9299999999999999 108.304 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.25 1.09 0 CA-C-O 116.974 -1.489 . . . . 6.9500000000000002 109.326 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 102' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 103' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 104' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.439 ' HE1' ' HB2' ' A' ' 6' ' ' SER . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.491 0.186 . . . . 9.1 110.984 . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ASP . . . . . 0.803 ' CG ' ' HD2' ' A' ' 3' ' ' PRO . 4.1 t70 -107.01 160.61 25.73 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.15 . . . . 5.25 109.318 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' PRO . . . . . 0.803 ' HD2' ' CG ' ' A' ' 2' ' ' ASP . 18.4 Cg_endo -74.97 -92.51 0.01 OUTLIER 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.531 1.806 . . . . 3.23 111.029 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 1.15 ' CB ' ' HG2' ' A' ' 23' ' ' GLN . 10.6 m120 -41.5 -65.38 0.45 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.098 . . . . 4.26 109.263 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.766 ' O ' ' HB3' ' A' ' 2' ' ' ASP . 0.9 OUTLIER -78.51 132.02 37.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 1.05 108.326 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.439 ' HB2' ' HE1' ' A' ' 1' ' ' MET . 8.2 p -128.4 41.04 3.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 1.1 110.003 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 42.4 m -85.51 139.93 31.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 0.75 108.345 179.953 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.88 179.93 2.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.111 . . . . 1.64 109.306 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.488 HG22 ' O ' ' A' ' 9' ' ' THR . 5.0 m -114.09 5.92 16.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.462 1.101 . . . . 3.55 110.41 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -79.88 -31.38 40.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 5.13 109.295 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 105.89 3.45 39.52 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.514 1.134 . . . . 2.7 111.026 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -85.55 6.44 27.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 0.753 . . . . 4.35 109.944 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.432 ' SG ' ' N ' ' A' ' 14' ' ' SER . 12.9 p -66.1 -49.08 68.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 1.79 108.317 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' SER . . . . . 0.432 ' N ' ' SG ' ' A' ' 13' ' ' CYS . 0.4 OUTLIER 39.62 43.32 1.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 4.23 109.991 179.925 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.534 ' O ' ' HB3' ' A' ' 16' ' ' ALA . 28.6 p -63.66 -159.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 2.01 108.28 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.534 ' HB3' ' O ' ' A' ' 15' ' ' CYS . . . 74.07 152.89 0.13 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 3.58 109.321 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.483 ' O ' ' HB2' ' A' ' 18' ' ' SER . . . 70.41 7.0 59.75 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.511 1.132 . . . . 3.55 111.016 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' SER . . . . . 0.483 ' HB2' ' O ' ' A' ' 17' ' ' GLY . 11.6 t 162.32 44.53 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.466 0.745 . . . . 3.26 110.014 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' CYS . . . . . 0.529 ' HB2' ' H ' ' A' ' 16' ' ' ALA . 6.4 t -94.52 139.17 31.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.098 . . . . 1.64 108.312 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.758 ' O ' ' HG3' ' A' ' 20' ' ' LYS . 0.4 OUTLIER -114.64 13.13 17.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 6.74 109.292 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 21' ' ' CYS . . . . . 0.805 ' CB ' ' HB2' ' A' ' 24' ' ' CYS . 29.4 m -70.0 135.13 49.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 1.06 108.317 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 60.5 mttt -77.65 -53.03 8.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 3.58 109.343 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 1.15 ' HG2' ' CB ' ' A' ' 4' ' ' ASN . 8.6 pt20 -117.66 63.7 0.74 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.12 . . . . 4.0 110.289 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' CYS . . . . . 0.805 ' HB2' ' CB ' ' A' ' 21' ' ' CYS . 49.7 t -89.1 142.66 27.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 1.28 108.294 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.489 ' HD2' ' HE2' ' A' ' 30' ' ' LYS . 7.0 mtmp? -148.83 65.6 1.05 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 4.19 109.288 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.456 ' O ' ' N ' ' A' ' 28' ' ' SER . 33.6 m -96.98 51.71 1.13 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.522 1.139 . . . . 2.4 108.278 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 6.7 m 63.13 -76.99 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 3.81 110.41 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' SER . . . . . 0.456 ' N ' ' O ' ' A' ' 26' ' ' CYS . 16.3 m -61.57 -77.34 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.462 1.101 . . . . 2.88 109.959 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.402 ' SG ' ' O ' ' A' ' 29' ' ' CYS . 8.4 t -73.21 65.14 0.81 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.54 1.15 . . . . 1.8 108.304 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.489 ' HE2' ' HD2' ' A' ' 25' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--O 1.25 1.09 0 CA-C-O 116.974 -1.489 . . . . 6.95 109.326 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 102' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 103' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 104' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.439 ' HE1' ' HB2' ' A' ' 6' ' ' SER . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.491 0.186 . . . . 9.1 110.984 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . 0.803 ' CG ' ' HD2' ' A' ' 3' ' ' PRO . 4.1 t70 -107.01 160.61 25.73 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.15 . . . . 5.25 109.318 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' PRO . . . . . 0.803 ' HD2' ' CG ' ' A' ' 2' ' ' ASP . 18.4 Cg_endo -74.97 -92.51 0.01 OUTLIER 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.531 1.806 . . . . 3.23 111.029 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 1.15 ' CB ' ' HG2' ' A' ' 23' ' ' GLN . 69.2 m-20 -41.5 -65.38 0.45 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.098 . . . . 4.26 109.263 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.766 ' O ' ' HB3' ' A' ' 2' ' ' ASP . 0.9 OUTLIER -78.51 132.02 37.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 1.05 108.326 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.439 ' HB2' ' HE1' ' A' ' 1' ' ' MET . 8.2 p -128.4 41.04 3.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 1.1 110.003 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 42.4 m -85.51 139.93 31.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 0.75 108.345 179.953 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.88 179.93 2.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.111 . . . . 1.64 109.306 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.488 HG22 ' O ' ' A' ' 9' ' ' THR . 5.0 m -114.09 5.92 16.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.462 1.101 . . . . 3.55 110.41 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -79.88 -31.38 40.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 5.13 109.295 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 105.89 3.45 39.52 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.514 1.134 . . . . 2.7 111.026 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -85.55 6.44 27.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 0.753 . . . . 4.35 109.944 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.432 ' SG ' ' N ' ' A' ' 14' ' ' SER . 12.9 p -66.1 -49.08 68.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 1.79 108.317 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . 0.432 ' N ' ' SG ' ' A' ' 13' ' ' CYS . 0.4 OUTLIER 39.62 43.32 1.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 4.23 109.991 179.925 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.534 ' O ' ' HB3' ' A' ' 16' ' ' ALA . 28.6 p -63.66 -159.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 2.01 108.28 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.534 ' HB3' ' O ' ' A' ' 15' ' ' CYS . . . 74.07 152.89 0.13 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 3.58 109.321 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.483 ' O ' ' HB2' ' A' ' 18' ' ' SER . . . 70.41 7.0 59.75 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.511 1.132 . . . . 3.55 111.016 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . 0.483 ' HB2' ' O ' ' A' ' 17' ' ' GLY . 11.6 t 162.32 44.53 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.466 0.745 . . . . 3.26 110.014 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . 0.529 ' HB2' ' H ' ' A' ' 16' ' ' ALA . 6.4 t -94.52 139.17 31.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.098 . . . . 1.64 108.312 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.758 ' O ' ' HG3' ' A' ' 20' ' ' LYS . 0.4 OUTLIER -114.64 13.13 17.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 6.74 109.292 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . 0.805 ' CB ' ' HB2' ' A' ' 24' ' ' CYS . 29.4 m -70.0 135.13 49.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 1.06 108.317 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 60.5 mttt -77.65 -53.03 8.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 3.58 109.343 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 1.15 ' HG2' ' CB ' ' A' ' 4' ' ' ASN . 24.1 pt20 -117.66 63.7 0.74 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.12 . . . . 4.0 110.289 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' CYS . . . . . 0.805 ' HB2' ' CB ' ' A' ' 21' ' ' CYS . 49.7 t -89.1 142.66 27.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 1.28 108.294 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.489 ' HD2' ' HE2' ' A' ' 30' ' ' LYS . 7.0 mtmp? -148.83 65.6 1.05 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 4.19 109.288 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.456 ' O ' ' N ' ' A' ' 28' ' ' SER . 33.6 m -96.98 51.71 1.13 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.522 1.139 . . . . 2.4 108.278 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' THR . . . . . . . . . . . . . 6.7 m 63.13 -76.99 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 3.81 110.41 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' SER . . . . . 0.456 ' N ' ' O ' ' A' ' 26' ' ' CYS . 16.3 m -61.57 -77.34 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.462 1.101 . . . . 2.88 109.959 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.402 ' SG ' ' O ' ' A' ' 29' ' ' CYS . 8.4 t -73.21 65.14 0.81 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.54 1.15 . . . . 1.8 108.304 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.489 ' HE2' ' HD2' ' A' ' 25' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--O 1.25 1.09 0 CA-C-O 116.974 -1.489 . . . . 6.95 109.326 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 102' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 103' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 104' ' ' ' CD' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_