data_1j5j_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 1j5j _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 ' 1' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.33 -0.248 . . . . 0.0 110.33 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 153.65 41.8 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.517 1.798 . . . . 0.0 110.993 167.248 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 12.8 p -130.54 -161.71 1.15 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.458 1.099 . . . . 0.0 110.361 178.817 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 42.4 p-10 -121.54 15.84 11.19 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.466 1.104 . . . . 0.0 109.283 177.688 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 53.2 mt -77.1 110.68 13.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.317 179.593 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 84.9 tttt -72.65 143.97 47.95 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 109.257 -170.735 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.54 ' SG ' ' SG ' ' A' ' 13' ' ' CYS . 6.4 p -156.45 154.59 30.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 108.253 -178.31 48.511 76.727 106.079 106.003 2.158 104.998 71.244 -164.463 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 93.0 p -97.88 -27.56 14.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 110.043 171.484 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 38.4 mt-10 -149.52 162.26 40.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.303 -165.389 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 70.8 m -80.07 -32.27 39.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 110.03 -162.234 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 12.4 p90 -70.0 -12.78 61.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.939 -176.235 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 66.8 mt-30 -74.28 -33.95 63.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.465 1.103 . . . . 0.0 110.335 173.87 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . 0.54 ' SG ' ' SG ' ' A' ' 7' ' ' CYS . 75.5 m -85.48 -40.1 16.75 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.47 1.106 . . . . 0.0 108.309 -168.636 -61.258 -80.397 -72.873 104.396 2.174 104.717 -64.029 -63.371 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' PHE . . . . . 0.587 ' N ' ' CD ' ' A' ' 15' ' ' PRO . 0.1 OUTLIER -58.06 -45.06 99.79 Favored Pre-proline 0 C--N 1.326 -0.434 0 O-C-N 124.469 1.105 . . . . 0.0 111.007 -161.588 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' PRO . . . . . 0.587 ' CD ' ' N ' ' A' ' 14' ' ' PHE . 18.4 Cg_endo -75.02 -29.88 7.73 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.476 1.777 . . . . 0.0 111.024 -179.304 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.1 t -67.83 -36.54 76.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.451 1.094 . . . . 0.0 109.279 179.546 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 97.3 m -75.03 -40.5 60.45 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.605 1.191 . . . . 0.0 108.303 -177.514 -69.16 -97.046 -52.844 114.198 1.954 114.602 -80.316 -54.261 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 85.2 tttt -70.04 -31.28 68.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 -177.08 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 41.5 t -75.11 -51.83 12.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.97 178.694 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 73.9 ttt180 -80.09 -59.44 2.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 110.306 -166.918 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 48.5 m-85 -95.41 -19.87 19.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 111.066 -169.704 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 80.2 26.86 54.22 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.514 1.134 . . . . 0.0 111.032 -179.707 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 25.0 mmtt -81.37 163.28 22.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 0.766 . . . . 0.0 109.401 -178.87 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 6.4 p -75.8 -37.62 58.99 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.485 1.116 . . . . 0.0 110.404 -172.422 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 59.0 t30 -158.29 161.18 37.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 109.339 -176.143 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -141.36 159.78 26.76 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.45 1.094 . . . . 0.0 110.992 175.124 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 56.9 ttt85 -147.49 141.71 26.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.433 0.725 . . . . 0.0 110.306 -176.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 10.8 t -83.12 99.32 9.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.544 1.153 . . . . 0.0 108.301 -174.824 -164.463 71.244 106.079 104.998 2.158 106.003 76.727 48.511 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 85.7 t -96.4 112.24 28.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.302 -179.634 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 35.0 m-20 58.25 36.17 25.48 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 172.778 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 86.14 8.51 78.46 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.486 1.116 . . . . 0.0 110.991 170.215 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 76.3 m-85 -138.9 143.06 38.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 0.76 . . . . 0.0 110.975 178.341 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 74.6 m -70.93 140.1 50.87 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.458 1.099 . . . . 0.0 108.299 -169.06 -63.371 -64.029 -72.873 104.717 2.174 104.396 -80.397 -61.258 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -127.17 126.35 42.69 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.427 1.08 . . . . 0.0 109.313 167.59 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 57.3 m -108.85 141.59 40.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 108.275 -170.275 -54.261 -80.316 -52.844 114.602 1.954 114.198 -97.046 -69.16 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 36.5 p90 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.13 . . . . 0.0 111.03 -178.523 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.33 -0.248 . . . . 0.0 110.33 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 153.65 41.8 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.517 1.798 . . . . 0.0 110.993 167.248 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 12.8 p -130.54 -161.71 1.15 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.458 1.099 . . . . 0.0 110.361 178.817 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 42.4 p-10 -121.54 15.84 11.19 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.466 1.104 . . . . 0.0 109.283 177.688 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 53.2 mt -77.1 110.68 13.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.317 179.593 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 84.9 tttt -72.65 143.97 47.95 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 109.257 -170.735 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.54 ' SG ' ' SG ' ' A' ' 13' ' ' CYS . 6.4 p -156.45 154.59 30.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 108.253 -178.31 48.511 76.727 106.079 106.003 2.158 104.998 71.244 -164.463 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 93.0 p -97.88 -27.56 14.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 110.043 171.484 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 38.4 mt-10 -149.52 162.26 40.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.303 -165.389 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 70.8 m -80.07 -32.27 39.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 110.03 -162.234 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 12.4 p90 -70.0 -12.78 61.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.939 -176.235 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 66.8 mt-30 -74.28 -33.95 63.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.465 1.103 . . . . 0.0 110.335 173.87 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.54 ' SG ' ' SG ' ' A' ' 7' ' ' CYS . 75.5 m -85.48 -40.1 16.75 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.47 1.106 . . . . 0.0 108.309 -168.636 -61.258 -80.397 -72.873 104.396 2.174 104.717 -64.029 -63.371 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' PHE . . . . . 0.587 ' N ' ' CD ' ' A' ' 15' ' ' PRO . 0.1 OUTLIER -58.06 -45.06 99.79 Favored Pre-proline 0 C--N 1.326 -0.434 0 O-C-N 124.469 1.105 . . . . 0.0 111.007 -161.588 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 15' ' ' PRO . . . . . 0.587 ' CD ' ' N ' ' A' ' 14' ' ' PHE . 18.4 Cg_endo -75.02 -29.88 7.73 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.476 1.777 . . . . 0.0 111.024 -179.304 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.1 t -67.83 -36.54 76.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.451 1.094 . . . . 0.0 109.279 179.546 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 97.3 m -75.03 -40.5 60.45 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.605 1.191 . . . . 0.0 108.303 -177.514 -69.16 -97.046 -52.844 114.198 1.954 114.602 -80.316 -54.261 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 85.2 tttt -70.04 -31.28 68.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 -177.08 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 41.5 t -75.11 -51.83 12.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.97 178.694 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 73.9 ttt180 -80.09 -59.44 2.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 110.306 -166.918 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 48.5 m-85 -95.41 -19.87 19.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 111.066 -169.704 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 80.2 26.86 54.22 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.514 1.134 . . . . 0.0 111.032 -179.707 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 25.0 mmtt -81.37 163.28 22.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 0.766 . . . . 0.0 109.401 -178.87 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 6.4 p -75.8 -37.62 58.99 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.485 1.116 . . . . 0.0 110.404 -172.422 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 59.0 t30 -158.29 161.18 37.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 109.339 -176.143 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -141.36 159.78 26.76 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.45 1.094 . . . . 0.0 110.992 175.124 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 56.9 ttt85 -147.49 141.71 26.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.433 0.725 . . . . 0.0 110.306 -176.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 10.8 t -83.12 99.32 9.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.544 1.153 . . . . 0.0 108.301 -174.824 -164.463 71.244 106.079 104.998 2.158 106.003 76.727 48.511 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 85.7 t -96.4 112.24 28.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.302 -179.634 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 35.0 m-20 58.25 36.17 25.48 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 172.778 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 86.14 8.51 78.46 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.486 1.116 . . . . 0.0 110.991 170.215 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 76.3 m-85 -138.9 143.06 38.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 0.76 . . . . 0.0 110.975 178.341 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 74.6 m -70.93 140.1 50.87 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.458 1.099 . . . . 0.0 108.299 -169.06 -63.371 -64.029 -72.873 104.717 2.174 104.396 -80.397 -61.258 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -127.17 126.35 42.69 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.427 1.08 . . . . 0.0 109.313 167.59 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 57.3 m -108.85 141.59 40.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 108.275 -170.275 -54.261 -80.316 -52.844 114.602 1.954 114.198 -97.046 -69.16 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 36.5 p90 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.13 . . . . 0.0 111.03 -178.523 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.33 -0.248 . . . . 0.0 110.33 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 153.65 41.8 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.517 1.798 . . . . 0.0 110.993 167.248 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 12.8 p -130.54 -161.71 1.15 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.458 1.099 . . . . 0.0 110.361 178.817 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 42.4 p-10 -121.54 15.84 11.19 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.466 1.104 . . . . 0.0 109.283 177.688 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 53.2 mt -77.1 110.68 13.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.317 179.593 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 84.9 tttt -72.65 143.97 47.95 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 109.257 -170.735 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.54 ' SG ' ' SG ' ' A' ' 13' ' ' CYS . 6.4 p -156.45 154.59 30.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 108.253 -178.31 48.511 76.727 106.079 106.003 2.158 104.998 71.244 -164.463 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 93.0 p -97.88 -27.56 14.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 110.043 171.484 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 38.4 mt-10 -149.52 162.26 40.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.303 -165.389 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 70.8 m -80.07 -32.27 39.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 110.03 -162.234 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' TYR . . . . . . . . . . . . . 12.4 p90 -70.0 -12.78 61.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.939 -176.235 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 66.8 mt-30 -74.28 -33.95 63.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.465 1.103 . . . . 0.0 110.335 173.87 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.54 ' SG ' ' SG ' ' A' ' 7' ' ' CYS . 75.5 m -85.48 -40.1 16.75 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.47 1.106 . . . . 0.0 108.309 -168.636 -61.258 -80.397 -72.873 104.396 2.174 104.717 -64.029 -63.371 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' PHE . . . . . 0.587 ' N ' ' CD ' ' A' ' 15' ' ' PRO . 0.1 OUTLIER -58.06 -45.06 99.79 Favored Pre-proline 0 C--N 1.326 -0.434 0 O-C-N 124.469 1.105 . . . . 0.0 111.007 -161.588 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' PRO . . . . . 0.587 ' CD ' ' N ' ' A' ' 14' ' ' PHE . 18.4 Cg_endo -75.02 -29.88 7.73 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.476 1.777 . . . . 0.0 111.024 -179.304 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 1.1 t -67.83 -36.54 76.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.451 1.094 . . . . 0.0 109.279 179.546 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 97.3 m -75.03 -40.5 60.45 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.605 1.191 . . . . 0.0 108.303 -177.514 -69.16 -97.046 -52.844 114.198 1.954 114.602 -80.316 -54.261 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 85.2 tttt -70.04 -31.28 68.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 -177.08 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 41.5 t -75.11 -51.83 12.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.97 178.694 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 73.9 ttt180 -80.09 -59.44 2.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 110.306 -166.918 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 48.5 m-85 -95.41 -19.87 19.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 111.066 -169.704 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 80.2 26.86 54.22 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.514 1.134 . . . . 0.0 111.032 -179.707 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 25.0 mmtt -81.37 163.28 22.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 0.766 . . . . 0.0 109.401 -178.87 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 6.4 p -75.8 -37.62 58.99 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.485 1.116 . . . . 0.0 110.404 -172.422 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 59.0 t30 -158.29 161.18 37.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 109.339 -176.143 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -141.36 159.78 26.76 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.45 1.094 . . . . 0.0 110.992 175.124 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 56.9 ttt85 -147.49 141.71 26.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.433 0.725 . . . . 0.0 110.306 -176.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . . . . . . . . . 10.8 t -83.12 99.32 9.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.544 1.153 . . . . 0.0 108.301 -174.824 -164.463 71.244 106.079 104.998 2.158 106.003 76.727 48.511 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 85.7 t -96.4 112.24 28.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.302 -179.634 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 35.0 m-20 58.25 36.17 25.48 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 172.778 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 86.14 8.51 78.46 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.486 1.116 . . . . 0.0 110.991 170.215 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 76.3 m-85 -138.9 143.06 38.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 0.76 . . . . 0.0 110.975 178.341 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 74.6 m -70.93 140.1 50.87 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.458 1.099 . . . . 0.0 108.299 -169.06 -63.371 -64.029 -72.873 104.717 2.174 104.396 -80.397 -61.258 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -127.17 126.35 42.69 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.427 1.08 . . . . 0.0 109.313 167.59 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 57.3 m -108.85 141.59 40.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 108.275 -170.275 -54.261 -80.316 -52.844 114.602 1.954 114.198 -97.046 -69.16 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' PHE . . . . . . . . . . . . . 36.5 p90 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.13 . . . . 0.0 111.03 -178.523 . . . . . . . . 0 0 . 1 stop_ save_