data_1mrb_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 1mrb _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 . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.309 -0.626 . . . . 6.1399999999999997 109.309 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.567 ' O ' ' CB ' ' A' ' 33' ' ' CYS . 6.4 t -70.5 -95.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 2.27 109.967 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . 0.567 ' CB ' ' O ' ' A' ' 32' ' ' SER . 5.9 p 152.84 -19.31 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 1.5800000000000001 108.325 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 25.2 p -159.63 -178.44 7.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 1.3500000000000001 108.336 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -121.56 8.46 10.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 3.0899999999999999 109.999 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -108.56 -10.24 15.26 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.152 . . . . 1.6299999999999999 108.327 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 26.9 m -139.76 126.68 12.53 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.544 1.153 . . . . 1.3799999999999999 108.28 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 178.56 7.1 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.473 1.775 . . . . 1.5 111.002 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 54.34 3.62 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.514 1.797 . . . . 1.73 111.011 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -172.39 24.41 0.08 OUTLIER Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.458 1.099 . . . . 2.0299999999999998 111.019 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' CYS . . . . . 0.557 ' SG ' ' CB ' ' A' ' 44' ' ' CYS . 0.5 OUTLIER -82.28 154.18 25.48 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.278 -1.008 . . . . 1.8899999999999999 108.278 -179.953 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.518 ' O ' ' CG ' ' A' ' 43' ' ' LYS . . . -112.69 41.96 1.94 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 1.8999999999999999 109.293 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . 0.569 ' CB ' ' SG ' ' A' ' 60' ' ' CYS . 3.9 mmmm -156.76 23.68 0.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.113 . . . . 3.3999999999999999 109.285 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' CYS . . . . . 0.557 ' CB ' ' SG ' ' A' ' 41' ' ' CYS . 6.0 m -147.91 31.84 0.85 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.116 . . . . 1.77 108.278 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -104.13 15.63 28.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 3.4100000000000001 109.299 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -150.09 42.27 0.85 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 6.4400000000000004 110.309 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.437 ' O ' ' C ' ' A' ' 48' ' ' CYS . . . 92.27 108.38 1.7 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.459 1.099 . . . . 1.97 110.983 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' CYS . . . . . 0.437 ' C ' ' O ' ' A' ' 47' ' ' GLY . 34.1 t -38.79 117.03 0.62 Allowed 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.276 -1.009 . . . . 1.48 108.276 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' ILE . . . . . 0.499 ' CG1' ' CB ' ' A' ' 59' ' ' CYS . 0.1 OUTLIER -99.79 -6.17 9.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 1.8300000000000001 109.324 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' CYS . . . . . 0.439 ' O ' ' CD ' ' A' ' 51' ' ' LYS . 1.0 OUTLIER -75.83 108.43 8.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.135 . . . . 2.3300000000000001 108.305 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . 0.439 ' CD ' ' O ' ' A' ' 50' ' ' CYS . 0.0 OUTLIER -160.5 135.74 7.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 7.3499999999999996 109.321 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 105.22 -3.81 40.75 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.478 1.111 . . . . 4.6200000000000001 110.971 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -147.85 123.09 10.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 0.751 . . . . 2.9500000000000002 109.289 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' SER . . . . . 0.513 ' O ' ' CB ' ' A' ' 55' ' ' ASP . 49.8 p -104.15 138.05 41.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.448 1.093 . . . . 3.9700000000000002 110.022 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . 0.513 ' CB ' ' O ' ' A' ' 54' ' ' SER . 0.0 OUTLIER 83.55 -8.01 1.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 4.6900000000000004 109.321 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -170.13 156.84 6.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.422 1.076 . . . . 4.1699999999999999 109.308 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 13.3 p -137.62 -171.49 3.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 1.11 . . . . 2.1200000000000001 108.334 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -140.02 13.89 2.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.128 . . . . 1.8500000000000001 109.993 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' CYS . . . . . 0.499 ' CB ' ' CG1' ' A' ' 49' ' ' ILE . 0.5 OUTLIER -112.42 -8.18 13.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 1.8300000000000001 108.326 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' CYS . . . . . 0.569 ' SG ' ' CB ' ' A' ' 43' ' ' LYS . 17.2 m -142.54 21.7 2.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 2.3599999999999999 108.28 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.097 0 CA-C-O 117.041 -1.457 . . . . 3.6099999999999999 109.349 179.966 . . . . . . . . 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 . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.309 -0.626 . . . . 6.14 109.309 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.567 ' O ' ' CB ' ' A' ' 33' ' ' CYS . 6.4 t -70.5 -95.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 2.27 109.967 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' CYS . . . . . 0.567 ' CB ' ' O ' ' A' ' 32' ' ' SER . 5.9 p 152.84 -19.31 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 1.51 108.325 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' CYS . . . . . 0.402 ' SG ' ' HB2' ' A' ' 37' ' ' CYS . 25.2 p -159.63 -178.44 7.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 1.35 108.336 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -121.56 8.46 10.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 3.09 109.999 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -108.56 -10.24 15.26 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.152 . . . . 1.63 108.327 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' CYS . . . . . 0.404 ' HB3' ' HB3' ' A' ' 41' ' ' CYS . 26.9 m -139.76 126.68 12.53 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.544 1.153 . . . . 1.28 108.28 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' PRO . . . . . 0.494 ' HB2' ' HD2' ' A' ' 39' ' ' PRO . 18.3 Cg_endo -74.98 178.56 7.1 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.473 1.775 . . . . 1.5 111.002 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' PRO . . . . . 0.494 ' HD2' ' HB2' ' A' ' 38' ' ' PRO . 18.3 Cg_endo -75.02 54.34 3.62 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.514 1.797 . . . . 1.73 111.011 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -172.39 24.41 0.08 OUTLIER Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.458 1.099 . . . . 2.03 111.019 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' CYS . . . . . 1.046 ' SG ' ' HB2' ' A' ' 44' ' ' CYS . 0.5 OUTLIER -82.28 154.18 25.48 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.278 -1.008 . . . . 1.89 108.278 -179.953 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.772 ' C ' ' HG2' ' A' ' 43' ' ' LYS . . . -112.69 41.96 1.94 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 1.9 109.293 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' LYS . . . . . 0.962 ' HB2' ' SG ' ' A' ' 60' ' ' CYS . 3.9 mmmm -156.76 23.68 0.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.113 . . . . 3.4 109.285 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 44' ' ' CYS . . . . . 1.046 ' HB2' ' SG ' ' A' ' 41' ' ' CYS . 6.0 m -147.91 31.84 0.85 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.116 . . . . 1.77 108.278 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -104.13 15.63 28.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 3.41 109.299 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -150.09 42.27 0.85 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 6.44 110.309 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.437 ' O ' ' C ' ' A' ' 48' ' ' CYS . . . 92.27 108.38 1.7 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.459 1.099 . . . . 1.97 110.983 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 48' ' ' CYS . . . . . 0.493 ' HB2' ' HB2' ' A' ' 33' ' ' CYS . 34.1 t -38.79 117.03 0.62 Allowed 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.276 -1.009 . . . . 1.42 108.276 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 49' ' ' ILE . . . . . 0.773 HG12 ' SG ' ' A' ' 59' ' ' CYS . 0.1 OUTLIER -99.79 -6.17 9.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 1.83 109.324 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 50' ' ' CYS . . . . . 0.439 ' O ' ' CD ' ' A' ' 51' ' ' LYS . 1.0 OUTLIER -75.83 108.43 8.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.135 . . . . 2.33 108.305 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.439 ' CD ' ' O ' ' A' ' 50' ' ' CYS . 0.0 OUTLIER -160.5 135.74 7.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 7.35 109.321 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 105.22 -3.81 40.75 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.478 1.111 . . . . 4.62 110.971 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -147.85 123.09 10.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 0.751 . . . . 2.95 109.289 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' SER . . . . . 0.513 ' O ' ' CB ' ' A' ' 55' ' ' ASP . 49.8 p -104.15 138.05 41.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.448 1.093 . . . . 3.97 110.022 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 55' ' ' ASP . . . . . 0.513 ' CB ' ' O ' ' A' ' 54' ' ' SER . 0.0 OUTLIER 83.55 -8.01 1.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 4.69 109.321 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.537 ' HG3' ' N ' ' A' ' 57' ' ' CYS . 0.0 OUTLIER -170.13 156.84 6.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.422 1.076 . . . . 4.17 109.308 -179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 57' ' ' CYS . . . . . 0.537 ' N ' ' HG3' ' A' ' 56' ' ' LYS . 13.3 p -137.62 -171.49 3.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 1.11 . . . . 2.12 108.334 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -140.02 13.89 2.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.128 . . . . 1.85 109.993 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 59' ' ' CYS . . . . . 0.773 ' SG ' HG12 ' A' ' 49' ' ' ILE . 0.5 OUTLIER -112.42 -8.18 13.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 1.83 108.326 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 60' ' ' CYS . . . . . 0.962 ' SG ' ' HB2' ' A' ' 43' ' ' LYS . 17.2 m -142.54 21.7 2.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 2.36 108.28 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.097 0 CA-C-O 117.041 -1.457 . . . . 3.61 109.349 179.966 . . . . . . . . 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 . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.309 -0.626 . . . . 6.14 109.309 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.567 ' O ' ' CB ' ' A' ' 33' ' ' CYS . 6.4 t -70.5 -95.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 2.27 109.967 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . 0.567 ' CB ' ' O ' ' A' ' 32' ' ' SER . 5.9 p 152.84 -19.31 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 1.51 108.325 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' CYS . . . . . 0.402 ' SG ' ' HB2' ' A' ' 37' ' ' CYS . 25.2 p -159.63 -178.44 7.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 1.35 108.336 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -121.56 8.46 10.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 3.09 109.999 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -108.56 -10.24 15.26 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.152 . . . . 1.63 108.327 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . 0.404 ' HB3' ' HB3' ' A' ' 41' ' ' CYS . 26.9 m -139.76 126.68 12.53 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.544 1.153 . . . . 1.28 108.28 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' PRO . . . . . 0.494 ' HB2' ' HD2' ' A' ' 39' ' ' PRO . 18.3 Cg_endo -74.98 178.56 7.1 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.473 1.775 . . . . 1.5 111.002 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' PRO . . . . . 0.494 ' HD2' ' HB2' ' A' ' 38' ' ' PRO . 18.3 Cg_endo -75.02 54.34 3.62 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.514 1.797 . . . . 1.73 111.011 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -172.39 24.41 0.08 OUTLIER Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.458 1.099 . . . . 2.03 111.019 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' CYS . . . . . 1.046 ' SG ' ' HB2' ' A' ' 44' ' ' CYS . 0.5 OUTLIER -82.28 154.18 25.48 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.278 -1.008 . . . . 1.89 108.278 -179.953 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.772 ' C ' ' HG2' ' A' ' 43' ' ' LYS . . . -112.69 41.96 1.94 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 1.9 109.293 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . 0.962 ' HB2' ' SG ' ' A' ' 60' ' ' CYS . 3.9 mmmm -156.76 23.68 0.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.113 . . . . 3.4 109.285 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' CYS . . . . . 1.046 ' HB2' ' SG ' ' A' ' 41' ' ' CYS . 6.0 m -147.91 31.84 0.85 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.116 . . . . 1.77 108.278 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -104.13 15.63 28.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 3.41 109.299 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -150.09 42.27 0.85 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 6.44 110.309 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.437 ' O ' ' C ' ' A' ' 48' ' ' CYS . . . 92.27 108.38 1.7 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.459 1.099 . . . . 1.97 110.983 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' CYS . . . . . 0.493 ' HB2' ' HB2' ' A' ' 33' ' ' CYS . 34.1 t -38.79 117.03 0.62 Allowed 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 108.276 -1.009 . . . . 1.42 108.276 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' ILE . . . . . 0.773 HG12 ' SG ' ' A' ' 59' ' ' CYS . 0.1 OUTLIER -99.79 -6.17 9.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 1.83 109.324 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' CYS . . . . . 0.439 ' O ' ' CD ' ' A' ' 51' ' ' LYS . 1.0 OUTLIER -75.83 108.43 8.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.135 . . . . 2.33 108.305 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.439 ' CD ' ' O ' ' A' ' 50' ' ' CYS . 0.0 OUTLIER -160.5 135.74 7.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 7.35 109.321 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . 105.22 -3.81 40.75 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.478 1.111 . . . . 4.62 110.971 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . . . . . . . . . . . -147.85 123.09 10.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 0.751 . . . . 2.95 109.289 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . 0.513 ' O ' ' CB ' ' A' ' 55' ' ' ASP . 49.8 p -104.15 138.05 41.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.448 1.093 . . . . 3.97 110.022 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . 0.513 ' CB ' ' O ' ' A' ' 54' ' ' SER . 0.0 OUTLIER 83.55 -8.01 1.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 4.69 109.321 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.537 ' HG3' ' N ' ' A' ' 57' ' ' CYS . 0.0 OUTLIER -170.13 156.84 6.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.422 1.076 . . . . 4.17 109.308 -179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . 0.537 ' N ' ' HG3' ' A' ' 56' ' ' LYS . 13.3 p -137.62 -171.49 3.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 1.11 . . . . 2.12 108.334 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -140.02 13.89 2.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.128 . . . . 1.85 109.993 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' CYS . . . . . 0.773 ' SG ' HG12 ' A' ' 49' ' ' ILE . 0.5 OUTLIER -112.42 -8.18 13.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 1.83 108.326 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' CYS . . . . . 0.962 ' SG ' ' HB2' ' A' ' 43' ' ' LYS . 17.2 m -142.54 21.7 2.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 2.36 108.28 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.097 0 CA-C-O 117.041 -1.457 . . . . 3.61 109.349 179.966 . . . . . . . . 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_