data_1fre_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 1fre _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 ' 4' ' ' GLU . . . . . 0.508 ' CB ' ' O ' ' A' ' 40' ' ' LEU . 1.5 pt-20 . . . . . 0 N--CA 1.479 1.012 0 N-CA-C 109.372 -0.603 . . . . 0.0 109.372 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.601 ' O ' ' C ' ' A' ' 6' ' ' CYS . 0.1 OUTLIER -66.69 -80.53 0.04 OUTLIER 'General case' 0 N--CA 1.485 1.301 0 N-CA-C 107.805 -1.183 . . . . 0.0 107.805 179.283 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . 0.633 ' O ' ' CE1' ' A' ' 9' ' ' HIS . 0.1 OUTLIER 14.25 68.44 0.01 OUTLIER 'General case' 0 N--CA 1.508 2.441 0 CA-C-O 121.485 0.66 . . . . 0.0 109.743 179.21 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' SER . . . . . 0.504 ' O ' ' O ' ' A' ' 8' ' ' GLU . 7.2 m -95.15 158.98 15.23 Favored 'General case' 0 N--CA 1.488 1.473 0 O-C-N 121.439 -0.788 . . . . 0.0 110.233 -177.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . 0.504 ' O ' ' O ' ' A' ' 7' ' ' SER . 9.6 pt-20 39.46 97.0 0.0 OUTLIER 'General case' 0 N--CA 1.493 1.709 0 CA-C-O 121.536 0.684 . . . . 0.0 110.006 179.333 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . 0.633 ' CE1' ' O ' ' A' ' 6' ' ' CYS . 0.1 OUTLIER 179.0 -63.45 0.01 OUTLIER 'General case' 0 C--N 1.299 -1.607 0 O-C-N 121.053 -1.029 . . . . 0.0 110.06 -178.888 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.423 ' N ' ' CG ' ' A' ' 9' ' ' HIS . 5.8 m-20 -119.97 146.28 45.98 Favored 'General case' 0 N--CA 1.477 0.909 0 O-C-N 119.955 -1.715 . . . . 0.0 108.648 179.062 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.508 ' O ' ' CB ' ' A' ' 12' ' ' ARG . 2.2 tt0 -84.5 45.86 1.17 Allowed 'General case' 0 N--CA 1.489 1.499 0 O-C-N 121.155 -0.966 . . . . 0.0 109.632 -179.461 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.508 ' CB ' ' O ' ' A' ' 11' ' ' GLU . 0.7 OUTLIER 161.53 -14.0 0.0 OUTLIER 'General case' 0 N--CA 1.494 1.765 0 O-C-N 121.478 -0.764 . . . . 0.0 110.442 179.776 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.507 ' C ' ' SG ' ' A' ' 28' ' ' CYS . 2.5 mm? -96.63 126.94 42.15 Favored 'General case' 0 N--CA 1.489 1.489 0 O-C-N 120.583 -1.323 . . . . 0.0 110.822 -178.827 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . 0.535 ' CA ' ' SG ' ' A' ' 28' ' ' CYS . 0.2 OUTLIER -153.78 133.07 12.69 Favored 'General case' 0 N--CA 1.499 2.018 0 N-CA-C 106.73 -1.582 . . . . 0.0 106.73 178.236 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.637 ' C ' ' CD2' ' A' ' 39' ' ' PHE . 0.0 OUTLIER -166.76 -144.76 0.06 Allowed 'General case' 0 C--O 1.177 -2.731 0 O-C-N 119.371 -2.081 . . . . 0.0 113.079 -178.053 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . 0.715 ' N ' ' CD2' ' A' ' 39' ' ' PHE . 0.0 OUTLIER -168.21 153.84 6.93 Favored 'General case' 0 N--CA 1.506 2.364 0 O-C-N 121.149 -0.97 . . . . 0.0 112.325 -178.873 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . 0.662 ' N ' ' CE1' ' A' ' 39' ' ' PHE . 18.9 t -128.65 -87.42 0.55 Allowed 'General case' 0 N--CA 1.498 1.958 0 N-CA-C 108.399 -0.963 . . . . 0.0 108.399 178.854 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.43 ' O ' ' OD1' ' A' ' 20' ' ' ASP . 1.4 mmmt 60.87 161.58 0.06 Allowed 'General case' 0 N--CA 1.491 1.622 0 O-C-N 121.588 -0.695 . . . . 0.0 110.196 179.432 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -56.55 134.51 54.32 Favored 'General case' 0 N--CA 1.49 1.554 0 O-C-N 121.452 -0.78 . . . . 0.0 110.08 -179.558 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' ASP . . . . . 0.469 ' OD2' ' O ' ' A' ' 17' ' ' CYS . 0.0 OUTLIER 179.13 47.32 0.0 OUTLIER 'General case' 0 N--CA 1.492 1.629 0 O-C-N 121.41 -0.806 . . . . 0.0 109.263 179.757 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 86.56 -50.78 4.26 Favored Glycine 0 N--CA 1.488 2.119 0 N-CA-C 108.749 -1.741 . . . . 0.0 108.749 -179.34 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' THR . . . . . 0.45 ' O ' ' SG ' ' A' ' 25' ' ' CYS . 4.9 m -99.38 95.1 6.81 Favored 'General case' 0 N--CA 1.49 1.558 0 O-C-N 121.414 -1.05 . . . . 0.0 109.3 179.448 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.47 ' O ' ' O ' ' A' ' 24' ' ' SER . 0.9 OUTLIER -63.4 122.57 16.55 Favored 'General case' 0 N--CA 1.491 1.581 0 O-C-N 121.15 -0.969 . . . . 0.0 109.56 -179.862 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' SER . . . . . 0.47 ' O ' ' O ' ' A' ' 23' ' ' LEU . 63.6 m 58.78 115.58 0.01 OUTLIER 'General case' 0 N--CA 1.491 1.622 0 O-C-N 121.285 -0.884 . . . . 0.0 109.446 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.476 ' O ' ' C ' ' A' ' 26' ' ' VAL . 2.8 m -137.73 -158.67 0.88 Allowed 'General case' 0 N--CA 1.486 1.355 0 N-CA-C 108.101 -1.074 . . . . 0.0 108.101 179.835 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' VAL . . . . . 0.687 ' O ' ' CE2' ' A' ' 39' ' ' PHE . 13.2 m -43.67 123.31 0.62 Allowed 'Isoleucine or valine' 0 C--O 1.195 -1.815 0 N-CA-C 107.574 -1.269 . . . . 0.0 107.574 177.879 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ILE . . . . . 0.634 ' O ' ' CG2' ' A' ' 27' ' ' ILE . 6.7 mm -81.52 9.01 0.94 Allowed 'Isoleucine or valine' 0 N--CA 1.496 1.833 0 CA-C-N 120.287 1.403 . . . . 0.0 109.302 -179.627 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' CYS . . . . . 0.535 ' SG ' ' CA ' ' A' ' 14' ' ' LYS . 0.1 OUTLIER -172.38 34.97 0.01 OUTLIER 'General case' 0 C--N 1.285 -2.221 0 N-CA-C 106.975 -1.491 . . . . 0.0 106.975 178.674 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ARG . . . . . 0.526 ' CB ' ' O ' ' A' ' 28' ' ' CYS . 8.2 ttm180 78.64 -0.08 2.5 Favored 'General case' 0 C--N 1.294 -1.832 0 N-CA-C 107.708 -1.219 . . . . 0.0 107.708 -177.95 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . 0.522 ' O ' ' CB ' ' A' ' 31' ' ' SER . 0.2 OUTLIER -157.46 -40.54 0.07 Allowed 'General case' 0 C--N 1.312 -1.033 0 O-C-N 121.492 -0.755 . . . . 0.0 109.295 179.495 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' SER . . . . . 0.522 ' CB ' ' O ' ' A' ' 30' ' ' ASP . 2.1 p 79.13 57.32 0.02 OUTLIER 'General case' 0 N--CA 1.494 1.729 0 O-C-N 121.462 -0.774 . . . . 0.0 110.397 179.247 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 6.3 mp -112.56 124.51 52.7 Favored 'General case' 0 N--CA 1.49 1.554 0 O-C-N 120.637 -1.289 . . . . 0.0 109.515 179.468 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 65.71 10.77 7.04 Favored 'General case' 0 N--CA 1.49 1.564 0 O-C-N 121.383 -0.823 . . . . 0.0 109.058 -179.484 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.497 ' O ' ' CB ' ' A' ' 35' ' ' ALA . 0.7 OUTLIER -103.18 -59.46 1.71 Allowed 'General case' 0 N--CA 1.49 1.54 0 O-C-N 121.338 -0.851 . . . . 0.0 109.539 -179.942 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.497 ' CB ' ' O ' ' A' ' 34' ' ' HIS . . . 77.01 -77.15 0.05 OUTLIER 'General case' 0 N--CA 1.489 1.521 0 C-N-CA 119.974 -0.69 . . . . 0.0 109.512 -179.591 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' SER . . . . . 0.448 ' O ' ' O ' ' A' ' 37' ' ' HIS . 52.8 m -152.79 20.75 0.6 Allowed 'General case' 0 N--CA 1.489 1.52 0 O-C-N 121.09 -1.006 . . . . 0.0 110.386 -179.725 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' HIS . . . . . 0.614 ' CG ' ' N ' ' A' ' 38' ' ' ASN . 17.2 t60 -49.77 -92.48 0.0 OUTLIER 'General case' 0 N--CA 1.493 1.677 0 O-C-N 120.904 -1.122 . . . . 0.0 108.514 179.529 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' ASN . . . . . 0.614 ' N ' ' CG ' ' A' ' 37' ' ' HIS . 4.2 t-20 174.18 154.38 0.12 Allowed 'General case' 0 N--CA 1.493 1.706 0 O-C-N 120.96 -1.087 . . . . 0.0 110.035 179.562 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' PHE . . . . . 0.715 ' CD2' ' N ' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -164.91 151.23 10.34 Favored 'General case' 0 N--CA 1.49 1.549 0 O-C-N 121.248 -0.908 . . . . 0.0 110.817 178.92 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . 0.626 ' N ' ' O ' ' A' ' 15' ' ' LEU . 0.4 OUTLIER -121.59 156.74 58.14 Favored Pre-proline 0 N--CA 1.504 2.244 0 O-C-N 121.428 -0.795 . . . . 0.0 108.95 178.16 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' PRO . . . . . 0.594 ' N ' ' CB ' ' A' ' 16' ' ' TYR . 36.5 Cg_endo -85.65 137.21 5.63 Favored 'Trans proline' 0 C--N 1.313 -1.333 0 C-N-CA 123.107 2.538 . . . . 0.0 112.381 -175.724 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . . . . . . . . . 40.0 pt . . . . . 0 N--CA 1.489 1.505 0 CA-C-O 117.977 -1.011 . . . . 0.0 109.589 179.052 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLU . . . . . 0.608 ' HB3' ' O ' ' A' ' 40' ' ' LEU . 1.5 pt-20 . . . . . 0 N--CA 1.479 1.012 0 N-CA-C 109.372 -0.603 . . . . 0.0 109.372 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.601 ' O ' ' C ' ' A' ' 6' ' ' CYS . 0.1 OUTLIER -66.69 -80.53 0.04 OUTLIER 'General case' 0 N--CA 1.485 1.301 0 N-CA-C 107.805 -1.183 . . . . 0.0 107.805 179.283 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 6' ' ' CYS . . . . . 0.649 ' HA ' ' CE1' ' A' ' 37' ' ' HIS . 0.1 OUTLIER 14.25 68.44 0.01 OUTLIER 'General case' 0 N--CA 1.508 2.441 0 CA-C-O 121.485 0.66 . . . . 0.0 109.743 179.21 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 7' ' ' SER . . . . . 0.504 ' O ' ' O ' ' A' ' 8' ' ' GLU . 7.2 m -95.15 158.98 15.23 Favored 'General case' 0 N--CA 1.488 1.473 0 O-C-N 121.439 -0.788 . . . . 0.0 110.233 -177.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' GLU . . . . . 0.504 ' O ' ' O ' ' A' ' 7' ' ' SER . 9.6 pt-20 39.46 97.0 0.0 OUTLIER 'General case' 0 N--CA 1.493 1.709 0 CA-C-O 121.536 0.684 . . . . 0.0 110.006 179.333 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' HIS . . . . . 0.815 ' CD2' ' H ' ' A' ' 10' ' ' ASP . 0.3 OUTLIER 179.0 -63.45 0.01 OUTLIER 'General case' 0 C--N 1.299 -1.607 0 O-C-N 121.053 -1.029 . . . . 0.0 110.06 -178.888 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.815 ' H ' ' CD2' ' A' ' 9' ' ' HIS . 5.8 m-20 -119.97 146.28 45.98 Favored 'General case' 0 N--CA 1.477 0.909 0 O-C-N 119.955 -1.715 . . . . 0.0 108.648 179.062 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.508 ' O ' ' HB2' ' A' ' 12' ' ' ARG . 2.2 tt0 -84.5 45.86 1.17 Allowed 'General case' 0 N--CA 1.489 1.499 0 O-C-N 121.155 -0.966 . . . . 0.0 109.632 -179.461 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.508 ' HB2' ' O ' ' A' ' 11' ' ' GLU . 0.7 OUTLIER 161.53 -14.0 0.0 OUTLIER 'General case' 0 N--CA 1.494 1.765 0 O-C-N 121.478 -0.764 . . . . 0.0 110.442 179.776 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.617 ' HB2' ' CB ' ' A' ' 10' ' ' ASP . 2.5 mm? -96.63 126.94 42.15 Favored 'General case' 0 N--CA 1.489 1.489 0 O-C-N 120.583 -1.323 . . . . 0.0 110.822 -178.827 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' LYS . . . . . 0.643 ' HD2' ' CE1' ' A' ' 9' ' ' HIS . 0.2 OUTLIER -153.78 133.07 12.69 Favored 'General case' 0 N--CA 1.499 2.018 0 N-CA-C 106.73 -1.582 . . . . 0.0 106.73 178.236 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.804 ' HB3' ' CD2' ' A' ' 39' ' ' PHE . 0.0 OUTLIER -166.76 -144.76 0.06 Allowed 'General case' 0 C--O 1.177 -2.731 0 O-C-N 119.371 -2.081 . . . . 0.0 113.079 -178.053 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 16' ' ' TYR . . . . . 0.867 ' HB2' ' HA ' ' A' ' 40' ' ' LEU . 0.0 OUTLIER -168.21 153.84 6.93 Favored 'General case' 0 N--CA 1.506 2.364 0 O-C-N 121.149 -0.97 . . . . 0.0 112.325 -178.873 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 17' ' ' CYS . . . . . 0.662 ' N ' ' CE1' ' A' ' 39' ' ' PHE . 18.9 t -128.65 -87.42 0.55 Allowed 'General case' 0 N--CA 1.498 1.958 0 N-CA-C 108.399 -0.963 . . . . 0.0 108.399 178.854 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.606 ' HG3' ' CE2' ' A' ' 16' ' ' TYR . 1.4 mmmt 60.87 161.58 0.06 Allowed 'General case' 0 N--CA 1.491 1.622 0 O-C-N 121.588 -0.695 . . . . 0.0 110.196 179.432 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -56.55 134.51 54.32 Favored 'General case' 0 N--CA 1.49 1.554 0 O-C-N 121.452 -0.78 . . . . 0.0 110.08 -179.558 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' ASP . . . . . 0.469 ' OD2' ' O ' ' A' ' 17' ' ' CYS . 0.0 OUTLIER 179.13 47.32 0.0 OUTLIER 'General case' 0 N--CA 1.492 1.629 0 O-C-N 121.41 -0.806 . . . . 0.0 109.263 179.757 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 86.56 -50.78 4.26 Favored Glycine 0 N--CA 1.488 2.119 0 N-CA-C 108.749 -1.741 . . . . 0.0 108.749 -179.34 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' THR . . . . . 0.464 ' HB ' ' SG ' ' A' ' 25' ' ' CYS . 4.9 m -99.38 95.1 6.81 Favored 'General case' 0 N--CA 1.49 1.558 0 O-C-N 121.414 -1.05 . . . . 0.0 109.3 179.448 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.47 ' O ' ' O ' ' A' ' 24' ' ' SER . 0.9 OUTLIER -63.4 122.57 16.55 Favored 'General case' 0 N--CA 1.491 1.581 0 O-C-N 121.15 -0.969 . . . . 0.0 109.56 -179.862 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 24' ' ' SER . . . . . 0.47 ' O ' ' O ' ' A' ' 23' ' ' LEU . 63.6 m 58.78 115.58 0.01 OUTLIER 'General case' 0 N--CA 1.491 1.622 0 O-C-N 121.285 -0.884 . . . . 0.0 109.446 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.476 ' O ' ' C ' ' A' ' 26' ' ' VAL . 2.8 m -137.73 -158.67 0.88 Allowed 'General case' 0 N--CA 1.486 1.355 0 N-CA-C 108.101 -1.074 . . . . 0.0 108.101 179.835 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' VAL . . . . . 0.687 ' O ' ' CE2' ' A' ' 39' ' ' PHE . 13.2 m -43.67 123.31 0.62 Allowed 'Isoleucine or valine' 0 C--O 1.195 -1.815 0 N-CA-C 107.574 -1.269 . . . . 0.0 107.574 177.879 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ILE . . . . . 0.84 HG22 ' O ' ' A' ' 27' ' ' ILE . 6.7 mm -81.52 9.01 0.94 Allowed 'Isoleucine or valine' 0 N--CA 1.496 1.833 0 CA-C-N 120.287 1.403 . . . . 0.0 109.302 -179.627 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' CYS . . . . . 0.547 ' HB3' ' HB3' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -172.38 34.97 0.01 OUTLIER 'General case' 0 C--N 1.285 -2.221 0 N-CA-C 106.975 -1.491 . . . . 0.0 106.975 178.674 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ARG . . . . . 0.526 ' CB ' ' O ' ' A' ' 28' ' ' CYS . 8.2 ttm180 78.64 -0.08 2.5 Favored 'General case' 0 C--N 1.294 -1.832 0 N-CA-C 107.708 -1.219 . . . . 0.0 107.708 -177.95 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' ASP . . . . . 0.616 ' N ' ' HB ' ' A' ' 26' ' ' VAL . 0.2 OUTLIER -157.46 -40.54 0.07 Allowed 'General case' 0 C--N 1.312 -1.033 0 O-C-N 121.492 -0.755 . . . . 0.0 109.295 179.495 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 31' ' ' SER . . . . . 0.522 ' CB ' ' O ' ' A' ' 30' ' ' ASP . 2.1 p 79.13 57.32 0.02 OUTLIER 'General case' 0 N--CA 1.494 1.729 0 O-C-N 121.462 -0.774 . . . . 0.0 110.397 179.247 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.452 HD12 ' O ' ' A' ' 31' ' ' SER . 6.3 mp -112.56 124.51 52.7 Favored 'General case' 0 N--CA 1.49 1.554 0 O-C-N 120.637 -1.289 . . . . 0.0 109.515 179.468 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 65.71 10.77 7.04 Favored 'General case' 0 N--CA 1.49 1.564 0 O-C-N 121.383 -0.823 . . . . 0.0 109.058 -179.484 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.707 ' O ' ' HB3' ' A' ' 35' ' ' ALA . 0.7 OUTLIER -103.18 -59.46 1.71 Allowed 'General case' 0 N--CA 1.49 1.54 0 O-C-N 121.338 -0.851 . . . . 0.0 109.539 -179.942 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.707 ' HB3' ' O ' ' A' ' 34' ' ' HIS . . . 77.01 -77.15 0.05 OUTLIER 'General case' 0 N--CA 1.489 1.521 0 C-N-CA 119.974 -0.69 . . . . 0.0 109.512 -179.591 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' SER . . . . . 0.448 ' O ' ' O ' ' A' ' 37' ' ' HIS . 52.8 m -152.79 20.75 0.6 Allowed 'General case' 0 N--CA 1.489 1.52 0 O-C-N 121.09 -1.006 . . . . 0.0 110.386 -179.725 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' HIS . . . . . 0.649 ' CE1' ' HA ' ' A' ' 6' ' ' CYS . 5.6 t-80 -49.77 -92.48 0.0 OUTLIER 'General case' 0 N--CA 1.493 1.677 0 O-C-N 120.904 -1.122 . . . . 0.0 108.514 179.529 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' ASN . . . . . 0.614 ' N ' ' CG ' ' A' ' 37' ' ' HIS . 4.2 t-20 174.18 154.38 0.12 Allowed 'General case' 0 N--CA 1.493 1.706 0 O-C-N 120.96 -1.087 . . . . 0.0 110.035 179.562 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' PHE . . . . . 0.804 ' CD2' ' HB3' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -164.91 151.23 10.34 Favored 'General case' 0 N--CA 1.49 1.549 0 O-C-N 121.248 -0.908 . . . . 0.0 110.817 178.92 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 40' ' ' LEU . . . . . 0.867 ' HA ' ' HB2' ' A' ' 16' ' ' TYR . 0.4 OUTLIER -121.59 156.74 58.14 Favored Pre-proline 0 N--CA 1.504 2.244 0 O-C-N 121.428 -0.795 . . . . 0.0 108.95 178.16 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 41' ' ' PRO . . . . . 0.841 ' CD ' HD13 ' A' ' 40' ' ' LEU . 36.5 Cg_endo -85.65 137.21 5.63 Favored 'Trans proline' 0 C--N 1.313 -1.333 0 C-N-CA 123.107 2.538 . . . . 0.0 112.381 -175.724 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.413 HG22 ' OE2' ' A' ' 4' ' ' GLU . 40.0 pt . . . . . 0 N--CA 1.489 1.505 0 CA-C-O 117.977 -1.011 . . . . 0.0 109.589 179.052 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 43' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . 0.608 ' HB3' ' O ' ' A' ' 40' ' ' LEU . 1.5 pt-20 . . . . . 0 N--CA 1.479 1.012 0 N-CA-C 109.372 -0.603 . . . . 0.0 109.372 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.601 ' O ' ' C ' ' A' ' 6' ' ' CYS . 0.1 OUTLIER -66.69 -80.53 0.04 OUTLIER 'General case' 0 N--CA 1.485 1.301 0 N-CA-C 107.805 -1.183 . . . . 0.0 107.805 179.283 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . 0.656 ' HA ' ' CD2' ' A' ' 37' ' ' HIS . 0.1 OUTLIER 14.25 68.44 0.01 OUTLIER 'General case' 0 N--CA 1.508 2.441 0 CA-C-O 121.485 0.66 . . . . 0.0 109.743 179.21 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . 0.504 ' O ' ' O ' ' A' ' 8' ' ' GLU . 7.2 m -95.15 158.98 15.23 Favored 'General case' 0 N--CA 1.488 1.473 0 O-C-N 121.439 -0.788 . . . . 0.0 110.233 -177.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . 0.504 ' O ' ' O ' ' A' ' 7' ' ' SER . 9.6 pt-20 39.46 97.0 0.0 OUTLIER 'General case' 0 N--CA 1.493 1.709 0 CA-C-O 121.536 0.684 . . . . 0.0 110.006 179.333 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . 0.633 ' CE1' ' O ' ' A' ' 6' ' ' CYS . 0.1 OUTLIER 179.0 -63.45 0.01 OUTLIER 'General case' 0 C--N 1.299 -1.607 0 O-C-N 121.053 -1.029 . . . . 0.0 110.06 -178.888 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.617 ' CB ' ' HB2' ' A' ' 13' ' ' LEU . 5.8 m-20 -119.97 146.28 45.98 Favored 'General case' 0 N--CA 1.477 0.909 0 O-C-N 119.955 -1.715 . . . . 0.0 108.648 179.062 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.508 ' O ' ' HB2' ' A' ' 12' ' ' ARG . 2.2 tt0 -84.5 45.86 1.17 Allowed 'General case' 0 N--CA 1.489 1.499 0 O-C-N 121.155 -0.966 . . . . 0.0 109.632 -179.461 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.508 ' HB2' ' O ' ' A' ' 11' ' ' GLU . 0.7 OUTLIER 161.53 -14.0 0.0 OUTLIER 'General case' 0 N--CA 1.494 1.765 0 O-C-N 121.478 -0.764 . . . . 0.0 110.442 179.776 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.617 ' HB2' ' CB ' ' A' ' 10' ' ' ASP . 2.5 mm? -96.63 126.94 42.15 Favored 'General case' 0 N--CA 1.489 1.489 0 O-C-N 120.583 -1.323 . . . . 0.0 110.822 -178.827 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . 0.601 ' HD2' ' CE1' ' A' ' 9' ' ' HIS . 0.2 OUTLIER -153.78 133.07 12.69 Favored 'General case' 0 N--CA 1.499 2.018 0 N-CA-C 106.73 -1.582 . . . . 0.0 106.73 178.236 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.804 ' HB3' ' CD2' ' A' ' 39' ' ' PHE . 0.0 OUTLIER -166.76 -144.76 0.06 Allowed 'General case' 0 C--O 1.177 -2.731 0 O-C-N 119.371 -2.081 . . . . 0.0 113.079 -178.053 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . 0.867 ' HB2' ' HA ' ' A' ' 40' ' ' LEU . 0.0 OUTLIER -168.21 153.84 6.93 Favored 'General case' 0 N--CA 1.506 2.364 0 O-C-N 121.149 -0.97 . . . . 0.0 112.325 -178.873 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . 0.662 ' N ' ' CE1' ' A' ' 39' ' ' PHE . 18.9 t -128.65 -87.42 0.55 Allowed 'General case' 0 N--CA 1.498 1.958 0 N-CA-C 108.399 -0.963 . . . . 0.0 108.399 178.854 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.606 ' HG3' ' CE2' ' A' ' 16' ' ' TYR . 1.4 mmmt 60.87 161.58 0.06 Allowed 'General case' 0 N--CA 1.491 1.622 0 O-C-N 121.588 -0.695 . . . . 0.0 110.196 179.432 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -56.55 134.51 54.32 Favored 'General case' 0 N--CA 1.49 1.554 0 O-C-N 121.452 -0.78 . . . . 0.0 110.08 -179.558 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' ASP . . . . . 0.469 ' OD2' ' O ' ' A' ' 17' ' ' CYS . 0.0 OUTLIER 179.13 47.32 0.0 OUTLIER 'General case' 0 N--CA 1.492 1.629 0 O-C-N 121.41 -0.806 . . . . 0.0 109.263 179.757 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' GLY . . . . . . . . . . . . . . . 86.56 -50.78 4.26 Favored Glycine 0 N--CA 1.488 2.119 0 N-CA-C 108.749 -1.741 . . . . 0.0 108.749 -179.34 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . 0.464 ' HB ' ' SG ' ' A' ' 25' ' ' CYS . 4.9 m -99.38 95.1 6.81 Favored 'General case' 0 N--CA 1.49 1.558 0 O-C-N 121.414 -1.05 . . . . 0.0 109.3 179.448 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.47 ' O ' ' O ' ' A' ' 24' ' ' SER . 0.9 OUTLIER -63.4 122.57 16.55 Favored 'General case' 0 N--CA 1.491 1.581 0 O-C-N 121.15 -0.969 . . . . 0.0 109.56 -179.862 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . 0.47 ' O ' ' O ' ' A' ' 23' ' ' LEU . 63.6 m 58.78 115.58 0.01 OUTLIER 'General case' 0 N--CA 1.491 1.622 0 O-C-N 121.285 -0.884 . . . . 0.0 109.446 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.476 ' O ' ' C ' ' A' ' 26' ' ' VAL . 2.8 m -137.73 -158.67 0.88 Allowed 'General case' 0 N--CA 1.486 1.355 0 N-CA-C 108.101 -1.074 . . . . 0.0 108.101 179.835 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' VAL . . . . . 0.687 ' O ' ' CE2' ' A' ' 39' ' ' PHE . 13.2 m -43.67 123.31 0.62 Allowed 'Isoleucine or valine' 0 C--O 1.195 -1.815 0 N-CA-C 107.574 -1.269 . . . . 0.0 107.574 177.879 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ILE . . . . . 0.84 HG22 ' O ' ' A' ' 27' ' ' ILE . 6.7 mm -81.52 9.01 0.94 Allowed 'Isoleucine or valine' 0 N--CA 1.496 1.833 0 CA-C-N 120.287 1.403 . . . . 0.0 109.302 -179.627 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' CYS . . . . . 0.547 ' HB3' ' HB3' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -172.38 34.97 0.01 OUTLIER 'General case' 0 C--N 1.285 -2.221 0 N-CA-C 106.975 -1.491 . . . . 0.0 106.975 178.674 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ARG . . . . . 0.526 ' CB ' ' O ' ' A' ' 28' ' ' CYS . 8.2 ttm180 78.64 -0.08 2.5 Favored 'General case' 0 C--N 1.294 -1.832 0 N-CA-C 107.708 -1.219 . . . . 0.0 107.708 -177.95 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . 0.616 ' N ' ' HB ' ' A' ' 26' ' ' VAL . 0.2 OUTLIER -157.46 -40.54 0.07 Allowed 'General case' 0 C--N 1.312 -1.033 0 O-C-N 121.492 -0.755 . . . . 0.0 109.295 179.495 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . 0.522 ' CB ' ' O ' ' A' ' 30' ' ' ASP . 2.1 p 79.13 57.32 0.02 OUTLIER 'General case' 0 N--CA 1.494 1.729 0 O-C-N 121.462 -0.774 . . . . 0.0 110.397 179.247 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.452 HD12 ' O ' ' A' ' 31' ' ' SER . 6.3 mp -112.56 124.51 52.7 Favored 'General case' 0 N--CA 1.49 1.554 0 O-C-N 120.637 -1.289 . . . . 0.0 109.515 179.468 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 65.71 10.77 7.04 Favored 'General case' 0 N--CA 1.49 1.564 0 O-C-N 121.383 -0.823 . . . . 0.0 109.058 -179.484 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.707 ' O ' ' HB3' ' A' ' 35' ' ' ALA . 0.7 OUTLIER -103.18 -59.46 1.71 Allowed 'General case' 0 N--CA 1.49 1.54 0 O-C-N 121.338 -0.851 . . . . 0.0 109.539 -179.942 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.707 ' HB3' ' O ' ' A' ' 34' ' ' HIS . . . 77.01 -77.15 0.05 OUTLIER 'General case' 0 N--CA 1.489 1.521 0 C-N-CA 119.974 -0.69 . . . . 0.0 109.512 -179.591 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . 0.448 ' O ' ' O ' ' A' ' 37' ' ' HIS . 52.8 m -152.79 20.75 0.6 Allowed 'General case' 0 N--CA 1.489 1.52 0 O-C-N 121.09 -1.006 . . . . 0.0 110.386 -179.725 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' HIS . . . . . 0.656 ' CD2' ' HA ' ' A' ' 6' ' ' CYS . 17.2 t60 -49.77 -92.48 0.0 OUTLIER 'General case' 0 N--CA 1.493 1.677 0 O-C-N 120.904 -1.122 . . . . 0.0 108.514 179.529 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' ASN . . . . . 0.614 ' N ' ' CG ' ' A' ' 37' ' ' HIS . 4.2 t-20 174.18 154.38 0.12 Allowed 'General case' 0 N--CA 1.493 1.706 0 O-C-N 120.96 -1.087 . . . . 0.0 110.035 179.562 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' PHE . . . . . 0.804 ' CD2' ' HB3' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -164.91 151.23 10.34 Favored 'General case' 0 N--CA 1.49 1.549 0 O-C-N 121.248 -0.908 . . . . 0.0 110.817 178.92 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . 0.867 ' HA ' ' HB2' ' A' ' 16' ' ' TYR . 0.4 OUTLIER -121.59 156.74 58.14 Favored Pre-proline 0 N--CA 1.504 2.244 0 O-C-N 121.428 -0.795 . . . . 0.0 108.95 178.16 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' PRO . . . . . 0.841 ' CD ' HD13 ' A' ' 40' ' ' LEU . 36.5 Cg_endo -85.65 137.21 5.63 Favored 'Trans proline' 0 C--N 1.313 -1.333 0 C-N-CA 123.107 2.538 . . . . 0.0 112.381 -175.724 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.413 HG22 ' OE2' ' A' ' 4' ' ' GLU . 40.0 pt . . . . . 0 N--CA 1.489 1.505 0 CA-C-O 117.977 -1.011 . . . . 0.0 109.589 179.052 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_