data_1qjk_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 1qjk _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 full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 N--CA 1.453 -0.854 0 N-CA-C 110.99 -0.427 . . . . 0.0 110.99 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . 0.44 ' C ' ' CG2' ' A' ' 4' ' ' VAL . 32.8 m-20 -173.31 74.72 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.528 1.143 . . . . 0.0 109.276 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.44 ' CG2' ' C ' ' A' ' 3' ' ' ASP . 0.4 OUTLIER -151.02 175.36 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 109.274 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -111.41 -23.09 10.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.241 -179.936 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . 0.501 ' SG ' ' CB ' ' A' ' 8' ' ' CYS . 19.6 t -77.84 82.75 4.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.573 1.17 . . . . 0.0 108.287 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.485 ' HA ' ' CG2' ' A' ' 10' ' ' THR . 68.8 t -43.25 -26.75 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 109.302 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.501 ' CB ' ' SG ' ' A' ' 6' ' ' CYS . 0.5 OUTLIER -49.79 -54.65 17.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 108.346 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 92.5 m -87.31 -32.57 19.59 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.604 1.19 . . . . 0.0 108.292 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' THR . . . . . 0.485 ' CG2' ' HA ' ' A' ' 7' ' ' VAL . 0.6 OUTLIER -67.4 -5.73 15.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.43 179.951 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.478 ' CD ' ' CE ' ' A' ' 13' ' ' LYS . 78.3 tt0 -113.06 -42.56 3.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.145 . . . . 0.0 110.298 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 114.34 16.34 7.76 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.511 1.132 . . . . 0.0 111.027 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.478 ' CE ' ' CD ' ' A' ' 11' ' ' GLU . 2.1 mttm -76.02 177.04 7.37 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 0.792 . . . . 0.0 109.31 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.53 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 6.8 pt-20 -81.17 114.31 19.91 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.511 1.132 . . . . 0.0 110.328 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.46 ' HA ' ' SG ' ' A' ' 35' ' ' CYS . 2.3 t -108.96 151.05 26.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 108.37 179.932 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -105.9 -13.23 15.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 109.282 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . 0.421 ' HA ' ' NE2' ' A' ' 20' ' ' GLN . 12.0 p -120.55 25.26 9.88 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.493 1.12 . . . . 0.0 108.273 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.4 ' CG ' ' N ' ' A' ' 19' ' ' GLY . 27.0 t80 -49.89 158.65 0.48 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.588 1.18 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.4 ' N ' ' CG ' ' A' ' 18' ' ' PHE . . . 52.03 55.02 23.26 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.515 1.134 . . . . 0.0 111.005 179.947 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.421 ' NE2' ' HA ' ' A' ' 17' ' ' CYS . 73.1 mt-30 -135.69 -177.71 4.8 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 0.762 . . . . 0.0 110.27 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 6.1 t0 -95.23 -29.95 14.24 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.462 1.101 . . . . 0.0 109.32 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' CYS . . . . . 0.465 ' HA ' ' CG2' ' A' ' 25' ' ' THR . 12.0 p -62.41 -17.16 58.55 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.087 . . . . 0.0 108.372 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 59.6 m -77.04 -41.93 40.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.105 . . . . 0.0 108.266 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 15.9 t -64.95 -61.92 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.572 1.17 . . . . 0.0 109.34 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.465 ' CG2' ' HA ' ' A' ' 22' ' ' CYS . 1.3 t -57.56 -23.93 53.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.388 1.055 . . . . 0.0 110.376 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 72.9 13.61 78.82 Favored Glycine 0 CA--C 1.531 1.078 0 O-C-N 124.422 1.076 . . . . 0.0 111.01 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.505 ' HA ' ' CG ' ' A' ' 30' ' ' LYS . 0.0 OUTLIER -58.44 -14.65 8.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.62 0.835 . . . . 0.0 110.304 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 27.2 p -99.11 9.36 43.65 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.582 1.177 . . . . 0.0 108.289 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 2.2 m -143.45 34.04 1.31 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 108.264 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.505 ' CG ' ' HA ' ' A' ' 27' ' ' GLU . 3.9 pttt -152.17 52.03 0.79 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 1.152 . . . . 0.0 109.33 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -150.91 -54.83 0.15 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -160.45 -46.22 0.02 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.505 1.128 . . . . 0.0 111.014 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' THR . . . . . 0.431 ' OG1' ' N ' ' A' ' 34' ' ' CYS . 9.3 t -168.15 -171.76 1.6 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 0.768 . . . . 0.0 110.427 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' CYS . . . . . 0.431 ' N ' ' OG1' ' A' ' 33' ' ' THR . 18.4 t -127.67 162.89 25.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.103 . . . . 0.0 108.295 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . 0.46 ' SG ' ' HA ' ' A' ' 15' ' ' CYS . 5.9 m 60.73 155.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 108.292 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.413 ' O ' ' C ' ' A' ' 37' ' ' ILE . . . 143.03 55.04 0.03 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.481 1.113 . . . . 0.0 111.03 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . 0.413 ' C ' ' O ' ' A' ' 36' ' ' GLY . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.497 0.763 . . . . 0.0 109.289 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 104' ' ' ' 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 ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 N--CA 1.453 -0.854 0 N-CA-C 110.99 -0.427 . . . . 0.0 110.99 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.44 ' C ' ' CG2' ' A' ' 4' ' ' VAL . 32.8 m-20 -173.31 74.72 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.528 1.143 . . . . 0.0 109.276 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.44 ' CG2' ' C ' ' A' ' 3' ' ' ASP . 0.4 OUTLIER -151.02 175.36 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 109.274 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -111.41 -23.09 10.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.241 -179.936 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' CYS . . . . . 0.501 ' SG ' ' CB ' ' A' ' 8' ' ' CYS . 19.6 t -77.84 82.75 4.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.573 1.17 . . . . 0.0 108.287 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.482 ' HA ' ' CG2' ' A' ' 10' ' ' THR . 68.8 t -43.25 -26.75 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 109.302 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.501 ' CB ' ' SG ' ' A' ' 6' ' ' CYS . 0.5 OUTLIER -49.79 -54.65 17.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 108.346 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 92.5 m -87.31 -32.57 19.59 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.604 1.19 . . . . 0.0 108.292 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' THR . . . . . 0.482 ' CG2' ' HA ' ' A' ' 7' ' ' VAL . 0.6 OUTLIER -67.4 -5.73 15.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.43 179.951 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.478 ' CD ' ' CE ' ' A' ' 13' ' ' LYS . 78.3 tt0 -113.06 -42.56 3.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.145 . . . . 0.0 110.298 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 114.34 16.34 7.76 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.511 1.132 . . . . 0.0 111.027 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.478 ' CE ' ' CD ' ' A' ' 11' ' ' GLU . 2.1 mttm -76.02 177.04 7.37 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 0.792 . . . . 0.0 109.31 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.53 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 6.8 pt-20 -81.17 114.31 19.91 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.511 1.132 . . . . 0.0 110.328 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.465 ' HA ' ' SG ' ' A' ' 35' ' ' CYS . 2.3 t -108.96 151.05 26.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 108.37 179.932 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -105.9 -13.23 15.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 109.282 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' CYS . . . . . 0.474 ' HA ' ' NE2' ' A' ' 20' ' ' GLN . 12.0 p -120.55 25.26 9.88 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.493 1.12 . . . . 0.0 108.273 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.4 ' CG ' ' N ' ' A' ' 19' ' ' GLY . 27.0 t80 -49.89 158.65 0.48 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.588 1.18 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.4 ' N ' ' CG ' ' A' ' 18' ' ' PHE . . . 52.03 55.02 23.26 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.515 1.134 . . . . 0.0 111.005 179.947 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.474 ' NE2' ' HA ' ' A' ' 17' ' ' CYS . 73.1 mt-30 -135.69 -177.71 4.8 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 0.762 . . . . 0.0 110.27 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.585 ' O ' HG22 ' A' ' 25' ' ' THR . 6.1 t0 -95.23 -29.95 14.24 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.462 1.101 . . . . 0.0 109.32 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' CYS . . . . . 0.468 ' HA ' ' CG2' ' A' ' 25' ' ' THR . 12.0 p -62.41 -17.16 58.55 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.087 . . . . 0.0 108.372 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 59.6 m -77.04 -41.93 40.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.105 . . . . 0.0 108.266 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 15.9 t -64.95 -61.92 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.572 1.17 . . . . 0.0 109.34 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.624 HG23 ' H ' ' A' ' 27' ' ' GLU . 1.3 t -57.56 -23.93 53.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.388 1.055 . . . . 0.0 110.376 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 72.9 13.61 78.82 Favored Glycine 0 CA--C 1.531 1.078 0 O-C-N 124.422 1.076 . . . . 0.0 111.01 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.624 ' H ' HG23 ' A' ' 25' ' ' THR . 0.0 OUTLIER -58.44 -14.65 8.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.62 0.835 . . . . 0.0 110.304 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 27.2 p -99.11 9.36 43.65 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.582 1.177 . . . . 0.0 108.289 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 2.2 m -143.45 34.04 1.31 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 108.264 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.489 ' CG ' ' HA ' ' A' ' 27' ' ' GLU . 3.9 pttt -152.17 52.03 0.79 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 1.152 . . . . 0.0 109.33 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -150.91 -54.83 0.15 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -160.45 -46.22 0.02 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.505 1.128 . . . . 0.0 111.014 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.431 ' OG1' ' N ' ' A' ' 34' ' ' CYS . 9.3 t -168.15 -171.76 1.6 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 0.768 . . . . 0.0 110.427 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' CYS . . . . . 0.431 ' N ' ' OG1' ' A' ' 33' ' ' THR . 18.4 t -127.67 162.89 25.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.103 . . . . 0.0 108.295 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' CYS . . . . . 0.465 ' SG ' ' HA ' ' A' ' 15' ' ' CYS . 5.9 m 60.73 155.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 108.292 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.413 ' O ' ' C ' ' A' ' 37' ' ' ILE . . . 143.03 55.04 0.03 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.481 1.113 . . . . 0.0 111.03 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' ILE . . . . . 0.413 ' C ' ' O ' ' A' ' 36' ' ' GLY . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.497 0.763 . . . . 0.0 109.289 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 104' ' ' ' 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 ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 N--CA 1.453 -0.854 0 N-CA-C 110.99 -0.427 . . . . 0.0 110.99 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.44 ' C ' ' CG2' ' A' ' 4' ' ' VAL . 32.8 m-20 -173.31 74.72 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.528 1.143 . . . . 0.0 109.276 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.44 ' CG2' ' C ' ' A' ' 3' ' ' ASP . 0.4 OUTLIER -151.02 175.36 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 109.274 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -111.41 -23.09 10.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.241 -179.936 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . 0.501 ' SG ' ' CB ' ' A' ' 8' ' ' CYS . 19.6 t -77.84 82.75 4.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.573 1.17 . . . . 0.0 108.287 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.482 ' HA ' ' CG2' ' A' ' 10' ' ' THR . 68.8 t -43.25 -26.75 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 109.302 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.501 ' CB ' ' SG ' ' A' ' 6' ' ' CYS . 0.5 OUTLIER -49.79 -54.65 17.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 108.346 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' CYS . . . . . . . . . . . . . 92.5 m -87.31 -32.57 19.59 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.604 1.19 . . . . 0.0 108.292 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' THR . . . . . 0.482 ' CG2' ' HA ' ' A' ' 7' ' ' VAL . 0.6 OUTLIER -67.4 -5.73 15.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.43 179.951 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.478 ' CD ' ' CE ' ' A' ' 13' ' ' LYS . 78.3 tt0 -113.06 -42.56 3.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.145 . . . . 0.0 110.298 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 114.34 16.34 7.76 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.511 1.132 . . . . 0.0 111.027 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.478 ' CE ' ' CD ' ' A' ' 11' ' ' GLU . 2.1 mttm -76.02 177.04 7.37 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.546 0.792 . . . . 0.0 109.31 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.53 ' CG ' ' O ' ' A' ' 14' ' ' GLU . 6.8 pt-20 -81.17 114.31 19.91 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.511 1.132 . . . . 0.0 110.328 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.465 ' HA ' ' SG ' ' A' ' 35' ' ' CYS . 2.3 t -108.96 151.05 26.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 108.37 179.932 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -105.9 -13.23 15.57 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 109.282 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . 0.474 ' HA ' ' NE2' ' A' ' 20' ' ' GLN . 12.0 p -120.55 25.26 9.88 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.493 1.12 . . . . 0.0 108.273 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.4 ' CG ' ' N ' ' A' ' 19' ' ' GLY . 27.0 t80 -49.89 158.65 0.48 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.588 1.18 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.4 ' N ' ' CG ' ' A' ' 18' ' ' PHE . . . 52.03 55.02 23.26 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.515 1.134 . . . . 0.0 111.005 179.947 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.474 ' NE2' ' HA ' ' A' ' 17' ' ' CYS . 73.1 mt-30 -135.69 -177.71 4.8 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 0.762 . . . . 0.0 110.27 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.585 ' O ' HG22 ' A' ' 25' ' ' THR . 6.1 t0 -95.23 -29.95 14.24 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.462 1.101 . . . . 0.0 109.32 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' CYS . . . . . 0.468 ' HA ' ' CG2' ' A' ' 25' ' ' THR . 12.0 p -62.41 -17.16 58.55 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.087 . . . . 0.0 108.372 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 59.6 m -77.04 -41.93 40.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.105 . . . . 0.0 108.266 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 15.9 t -64.95 -61.92 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.572 1.17 . . . . 0.0 109.34 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.624 HG23 ' H ' ' A' ' 27' ' ' GLU . 1.3 t -57.56 -23.93 53.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.388 1.055 . . . . 0.0 110.376 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 72.9 13.61 78.82 Favored Glycine 0 CA--C 1.531 1.078 0 O-C-N 124.422 1.076 . . . . 0.0 111.01 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.624 ' H ' HG23 ' A' ' 25' ' ' THR . 0.0 OUTLIER -58.44 -14.65 8.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.62 0.835 . . . . 0.0 110.304 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 27.2 p -99.11 9.36 43.65 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.582 1.177 . . . . 0.0 108.289 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . . . . . . . . . 2.2 m -143.45 34.04 1.31 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 108.264 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.489 ' CG ' ' HA ' ' A' ' 27' ' ' GLU . 3.9 pttt -152.17 52.03 0.79 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 1.152 . . . . 0.0 109.33 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -150.91 -54.83 0.15 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -160.45 -46.22 0.02 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.505 1.128 . . . . 0.0 111.014 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.431 ' OG1' ' N ' ' A' ' 34' ' ' CYS . 9.3 t -168.15 -171.76 1.6 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 0.768 . . . . 0.0 110.427 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' CYS . . . . . 0.431 ' N ' ' OG1' ' A' ' 33' ' ' THR . 18.4 t -127.67 162.89 25.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.103 . . . . 0.0 108.295 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . 0.465 ' SG ' ' HA ' ' A' ' 15' ' ' CYS . 5.9 m 60.73 155.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 108.292 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.413 ' O ' ' C ' ' A' ' 37' ' ' ILE . . . 143.03 55.04 0.03 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.481 1.113 . . . . 0.0 111.03 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . 0.413 ' C ' ' O ' ' A' ' 36' ' ' GLY . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.497 0.763 . . . . 0.0 109.289 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 104' ' ' ' 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_