data_6qyw_residue ############################ # Computer software used # ############################ 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 6qyw _Structure_validation_residue.Date_analyzed 2019-09-06 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 core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 27.4 p . . . . . 0 C--O 1.23 0.074 0 CA-C-O 120.794 0.33 . . . . 0.0 110.512 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.418 0 CA-C-O 117.97 -1.014 . . . . 0.0 110.543 179.905 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 3.2 m . . . . . 0 N--CA 1.461 0.104 0 CA-C-O 120.896 0.379 . . . . 0.0 110.392 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.48 0 CA-C-O 117.97 -1.015 . . . . 0.0 110.548 179.918 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--O 1.231 0.126 0 CA-C-O 120.879 0.371 . . . . 0.0 110.401 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.469 0 CA-C-O 117.992 -1.004 . . . . 0.0 110.618 179.984 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 CA--C 1.526 0.047 0 CA-C-O 120.738 0.304 . . . . 0.0 110.912 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.445 0 CA-C-O 117.945 -1.026 . . . . 0.0 110.481 179.967 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 74.9 m . . . . . 0 CA--C 1.521 -0.149 0 CA-C-O 121.128 0.49 . . . . 0.0 110.202 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.519 0 CA-C-O 117.949 -1.024 . . . . 0.0 110.648 -179.851 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 30.1 p . . . . . 0 C--O 1.23 0.065 0 CA-C-O 120.844 0.354 . . . . 0.0 110.413 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.5 0 CA-C-O 117.993 -1.003 . . . . 0.0 110.528 179.933 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.137 0 CA-C-O 120.728 0.299 . . . . 0.0 110.362 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.478 0 CA-C-O 118.035 -0.983 . . . . 0.0 110.631 -179.978 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 3.2 m . . . . . 0 C--O 1.231 0.097 0 CA-C-O 120.893 0.377 . . . . 0.0 110.369 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.457 0 CA-C-O 117.991 -1.004 . . . . 0.0 110.475 179.847 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 1.8 p . . . . . 0 C--O 1.231 0.091 0 CA-C-O 120.722 0.296 . . . . 0.0 110.616 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.423 0 CA-C-O 117.999 -1.001 . . . . 0.0 110.575 179.977 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . 0.459 ' SG ' ' N ' ' A' ' 8' ' ' ALA . 26.7 p . . . . . 0 N--CA 1.458 -0.035 0 CA-C-O 120.806 0.336 . . . . 0.0 110.575 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.459 ' N ' ' SG ' ' A' ' 7' ' ' CYS . . . . . . . . 0 C--O 1.22 -0.461 0 CA-C-O 118.047 -0.977 . . . . 0.0 110.617 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 57.3 m . . . . . 0 C--O 1.231 0.089 0 CA-C-O 120.884 0.373 . . . . 0.0 110.221 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.499 0 CA-C-O 117.991 -1.004 . . . . 0.0 110.602 179.935 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . 0.6 ' O ' ' SG ' ' A' ' 7' ' ' CYS . 0.3 OUTLIER . . . . . 0 C--O 1.232 0.135 0 CA-C-O 120.809 0.338 . . . . 0.0 110.574 . . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.506 ' C ' ' O ' ' A' ' 7' ' ' CYS . . . . . . . . 0 C--O 1.22 -0.463 0 CA-C-O 117.959 -1.019 . . . . 0.0 110.662 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 1.3 p . . . . . 0 N--CA 1.461 0.108 0 CA-C-O 120.894 0.378 . . . . 0.0 110.436 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.219 -0.519 0 CA-C-O 117.975 -1.012 . . . . 0.0 110.657 -179.949 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 3.1 p . . . . . 0 C--O 1.231 0.13 0 CA-C-O 120.849 0.357 . . . . 0.0 110.45 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.491 0 CA-C-O 118.016 -0.992 . . . . 0.0 110.592 -179.915 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 12.1 m . . . . . 0 C--O 1.23 0.078 0 CA-C-O 120.83 0.347 . . . . 0.0 110.404 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.425 0 CA-C-O 118.019 -0.991 . . . . 0.0 110.391 179.676 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . 0.566 ' CD1' ' N ' ' A' ' 1' ' ' ILE . 0.1 OUTLIER . . . . . 0 N--CA 1.49 1.569 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' DBU . . . . . 0.509 ' C ' ' H ' ' A' ' 4' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.514 HD11 HG23 ' A' ' 4' ' ' ILE . 0.3 OUTLIER -56.97 -33.39 42.12 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.331 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.502 179.975 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -158.35 103.16 1.78 Allowed 'General case' 0 C--N 1.344 0.344 0 C-N-CA 119.003 -1.079 . . . . 0.0 110.579 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 27.4 p -145.39 -15.76 0.49 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.512 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.418 0 CA-C-O 117.97 -1.014 . . . . 0.0 110.543 179.905 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . 0.561 ' O ' ' CG2' ' A' ' 1' ' ' ILE . 4.2 mm . . . . . 0 N--CA 1.49 1.571 0 N-CA-C 109.371 -0.603 . . . . 0.0 109.371 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' DBU . . . . . 0.621 ' O ' ' C ' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.621 ' C ' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.517 ' N ' ' C ' ' A' ' 2' ' ' DBU . 0.0 OUTLIER -75.36 -86.23 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.29 0 CA-C-N 116.258 -0.428 . . . . 0.0 109.885 179.564 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . 0.476 ' O ' ' O ' ' A' ' 4' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.644 ' O ' ' SG ' ' A' ' 7' ' ' CYS . 5.7 mp -52.16 -174.18 0.0 OUTLIER 'General case' 0 C--N 1.343 0.314 0 C-N-CA 118.888 -1.125 . . . . 0.0 110.294 179.532 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.644 ' SG ' ' O ' ' A' ' 6' ' ' LEU . 3.2 m 88.97 -78.66 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 CA-C-O 120.896 0.379 . . . . 0.0 110.392 -179.751 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.48 0 CA-C-O 117.97 -1.015 . . . . 0.0 110.548 179.918 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . 0.634 ' O ' ' N ' ' A' ' 3' ' ' DAL . 1.3 mp . . . . . 0 N--CA 1.49 1.567 0 N-CA-C 109.387 -0.598 . . . . 0.0 109.387 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' DBU . . . . . 0.782 ' C ' ' H ' ' A' ' 4' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.634 ' N ' ' O ' ' A' ' 1' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.782 ' H ' ' C ' ' A' ' 2' ' ' DBU . 41.8 mt -45.23 -40.55 2.51 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-O 120.963 0.411 . . . . 0.0 110.333 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 7.1 mt -149.3 119.32 7.17 Favored 'General case' 0 C--N 1.344 0.336 0 C-N-CA 119.074 -1.051 . . . . 0.0 110.645 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -125.15 -61.43 1.29 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.286 -0.416 . . . . 0.0 110.401 179.757 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.469 0 CA-C-O 117.992 -1.004 . . . . 0.0 110.618 179.984 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . 0.523 ' O ' ' C ' ' A' ' 2' ' ' DBU . 1.2 mp . . . . . 0 N--CA 1.49 1.528 0 N-CA-C 109.355 -0.609 . . . . 0.0 109.355 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' DBU . . . . . 0.666 ' O ' ' CB ' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.744 ' O ' ' SG ' ' A' ' 7' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -67.91 -68.55 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.331 -0.208 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.244 -179.908 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.669 ' O ' ' SG ' ' A' ' 7' ' ' CYS . 0.5 OUTLIER -68.84 158.86 33.6 Favored 'General case' 0 C--N 1.345 0.398 0 C-N-CA 118.796 -1.162 . . . . 0.0 110.274 179.642 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.744 ' SG ' ' O ' ' A' ' 3' ' ' DAL . 0.5 OUTLIER 85.4 -8.89 0.83 Allowed 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.29 -0.414 . . . . 0.0 110.912 179.792 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.445 0 CA-C-O 117.945 -1.026 . . . . 0.0 110.481 179.967 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . 0.601 ' O ' ' CD1' ' A' ' 4' ' ' ILE . 7.8 mm . . . . . 0 N--CA 1.49 1.549 0 N-CA-C 109.462 -0.569 . . . . 0.0 109.462 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' DBU . . . . . 0.653 ' O ' ' CB ' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.678 ' O ' ' SG ' ' A' ' 7' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.601 ' CD1' ' O ' ' A' ' 1' ' ' ILE . 0.5 OUTLIER -77.73 153.94 5.31 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.347 0 CA-C-N 115.711 -0.677 . . . . 0.0 110.903 -179.322 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . 0.457 ' C ' ' O ' ' A' ' 4' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.581 ' N ' ' O ' ' A' ' 4' ' ' ILE . 0.0 OUTLIER -107.35 135.01 49.57 Favored 'General case' 0 C--N 1.345 0.384 0 C-N-CA 118.896 -1.122 . . . . 0.0 111.002 -179.515 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.678 ' SG ' ' O ' ' A' ' 3' ' ' DAL . 74.9 m -117.22 14.82 14.9 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.202 179.535 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.519 0 CA-C-O 117.949 -1.024 . . . . 0.0 110.648 -179.851 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . 0.504 ' CD1' ' H2 ' ' A' ' 1' ' ' ILE . 0.0 OUTLIER . . . . . 0 N--CA 1.49 1.554 0 N-CA-C 109.425 -0.583 . . . . 0.0 109.425 . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' DBU . . . . . 0.682 ' O ' ' SG ' ' A' ' 7' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.619 ' CB ' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 3.0 mt -45.56 -33.56 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.37 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.43 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -154.61 110.27 3.16 Favored 'General case' 0 C--N 1.345 0.409 0 C-N-CA 119.077 -1.049 . . . . 0.0 110.491 179.915 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.682 ' SG ' ' O ' ' A' ' 2' ' ' DBU . 30.1 p -151.88 -13.28 0.19 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.413 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.5 0 CA-C-O 117.993 -1.003 . . . . 0.0 110.528 179.933 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 3.9 tt . . . . . 0 N--CA 1.49 1.554 0 N-CA-C 109.49 -0.559 . . . . 0.0 109.49 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' DBU . . . . . 0.666 ' O ' ' N ' ' A' ' 4' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.6 ' C ' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.666 ' N ' ' O ' ' A' ' 2' ' ' DBU . 5.1 mt -71.11 133.55 31.63 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.669 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.623 ' C ' ' SG ' ' A' ' 7' ' ' CYS . 77.6 mt -126.76 156.98 40.33 Favored 'General case' 0 C--N 1.346 0.433 0 C-N-CA 118.941 -1.104 . . . . 0.0 110.705 -179.799 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.623 ' SG ' ' C ' ' A' ' 6' ' ' LEU . 0.0 OUTLIER -165.22 -20.79 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.032 -0.531 . . . . 0.0 110.362 179.747 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.478 0 CA-C-O 118.035 -0.983 . . . . 0.0 110.631 -179.978 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 1.2 tt . . . . . 0 N--CA 1.491 1.584 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.672 ' O ' ' N ' ' A' ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 6.2 mt -52.43 76.29 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.305 0 CA-C-O 121.031 0.444 . . . . 0.0 110.025 179.516 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . 0.672 ' N ' ' O ' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.43 ' C ' ' SG ' ' A' ' 7' ' ' CYS . 0.5 OUTLIER -159.75 110.91 1.98 Allowed 'General case' 0 C--N 1.345 0.4 0 C-N-CA 118.96 -1.096 . . . . 0.0 110.466 179.367 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.43 ' SG ' ' C ' ' A' ' 6' ' ' LEU . 3.2 m -147.83 -36.49 0.21 Allowed 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.03 -0.532 . . . . 0.0 110.369 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.457 0 CA-C-O 117.991 -1.004 . . . . 0.0 110.475 179.847 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.49 1.557 0 N-CA-C 109.434 -0.58 . . . . 0.0 109.434 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' DBU . . . . . 0.741 ' C ' ' H ' ' A' ' 4' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.741 ' H ' ' C ' ' A' ' 2' ' ' DBU . 0.4 OUTLIER -45.71 -35.09 1.84 Allowed 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.265 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.508 ' CD2' ' N ' ' A' ' 6' ' ' LEU . 0.1 OUTLIER -125.78 120.55 30.86 Favored 'General case' 0 C--N 1.345 0.402 0 C-N-CA 118.932 -1.107 . . . . 0.0 110.512 179.985 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 1.8 p -179.2 -4.71 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.616 179.882 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.423 0 CA-C-O 117.999 -1.001 . . . . 0.0 110.575 179.977 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . 0.425 HG23 HD13 ' A' ' 1' ' ' ILE . 0.4 OUTLIER . . . . . 0 N--CA 1.49 1.567 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' DBU . . . . . 0.565 ' C ' ' N ' ' A' ' 4' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.427 ' C ' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.565 ' N ' ' C ' ' A' ' 2' ' ' DBU . 46.9 mm -47.35 -60.79 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.342 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.564 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . 0.529 ' C ' ' O ' ' A' ' 4' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.498 ' CD1' ' C ' ' A' ' 6' ' ' LEU . 2.9 tm? -169.73 109.49 0.42 Allowed 'General case' 0 C--N 1.345 0.406 0 C-N-CA 118.985 -1.086 . . . . 0.0 110.302 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.459 ' SG ' ' N ' ' A' ' 8' ' ' ALA . 26.7 p -151.95 -46.57 0.11 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.575 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.459 ' N ' ' SG ' ' A' ' 7' ' ' CYS . . . . . . . . 0 C--O 1.22 -0.461 0 CA-C-O 118.047 -0.977 . . . . 0.0 110.617 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 4.3 pt . . . . . 0 N--CA 1.492 1.629 0 N-CA-C 109.352 -0.61 . . . . 0.0 109.352 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' DBU . . . . . 0.645 ' C ' ' H ' ' A' ' 4' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.512 ' C ' ' N ' ' A' ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.645 ' H ' ' C ' ' A' ' 2' ' ' DBU . 0.4 OUTLIER -46.64 -21.65 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.398 0 N-CA-C 109.727 -0.471 . . . . 0.0 109.727 179.615 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . 0.512 ' N ' ' C ' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 6.9 mt -143.15 123.64 13.97 Favored 'General case' 0 C--N 1.347 0.459 0 C-N-CA 118.919 -1.112 . . . . 0.0 110.584 179.742 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.435 ' N ' ' HB2' ' A' ' 3' ' ' DAL . 57.3 m -135.85 -48.72 0.68 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.221 179.748 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.499 0 CA-C-O 117.991 -1.004 . . . . 0.0 110.602 179.935 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 1.3 mt . . . . . 0 N--CA 1.49 1.559 0 N-CA-C 109.377 -0.601 . . . . 0.0 109.377 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' DBU . . . . . 0.628 ' O ' ' C ' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.628 ' C ' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.53 ' N ' ' O ' ' A' ' 2' ' ' DBU . 76.4 mt -55.68 -63.18 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.364 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.702 -179.909 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -131.28 126.81 36.38 Favored 'General case' 0 C--N 1.345 0.385 0 C-N-CA 119.019 -1.072 . . . . 0.0 110.695 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.6 ' O ' ' SG ' ' A' ' 7' ' ' CYS . 0.3 OUTLIER 176.64 14.88 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.574 179.924 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.506 ' C ' ' O ' ' A' ' 7' ' ' CYS . . . . . . . . 0 C--O 1.22 -0.463 0 CA-C-O 117.959 -1.019 . . . . 0.0 110.662 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . 0.623 ' CD1' ' N ' ' A' ' 1' ' ' ILE . 2.1 mp . . . . . 0 N--CA 1.489 1.512 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' DBU . . . . . 0.616 ' O ' ' N ' ' A' ' 4' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.536 ' C ' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.616 ' N ' ' O ' ' A' ' 2' ' ' DBU . 5.1 mm -79.69 -40.8 21.45 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.31 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.868 -179.566 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . 0.538 ' N ' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.626 ' C ' ' SG ' ' A' ' 7' ' ' CYS . 6.4 mp -91.8 141.26 28.86 Favored 'General case' 0 C--N 1.345 0.412 0 C-N-CA 118.954 -1.099 . . . . 0.0 110.756 -179.833 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.626 ' SG ' ' C ' ' A' ' 6' ' ' LEU . 1.3 p 153.67 -53.4 0.0 OUTLIER 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.436 179.744 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.219 -0.519 0 CA-C-O 117.975 -1.012 . . . . 0.0 110.657 -179.949 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.49 1.55 0 N-CA-C 109.362 -0.607 . . . . 0.0 109.362 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' DBU . . . . . 0.707 ' O ' ' SG ' ' A' ' 7' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.62 ' CB ' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -62.48 -28.75 45.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 116.262 -0.427 . . . . 0.0 110.45 179.925 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . 0.412 ' C ' ' HG ' ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.585 ' N ' ' CD1' ' A' ' 6' ' ' LEU . 0.0 OUTLIER -144.44 109.26 4.97 Favored 'General case' 0 C--N 1.344 0.367 0 C-N-CA 118.897 -1.121 . . . . 0.0 110.639 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.707 ' SG ' ' O ' ' A' ' 2' ' ' DBU . 3.1 p -129.37 -40.02 1.47 Allowed 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.45 179.791 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.491 0 CA-C-O 118.016 -0.992 . . . . 0.0 110.592 -179.915 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . 0.632 ' O ' ' C ' ' A' ' 2' ' ' DBU . 0.6 OUTLIER . . . . . 0 N--CA 1.49 1.541 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' DBU . . . . . 0.712 ' C ' ' SG ' ' A' ' 7' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.615 ' CB ' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -89.1 9.84 2.39 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.205 0 CA-C-N 116.231 -0.441 . . . . 0.0 110.22 179.665 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.658 ' O ' ' SG ' ' A' ' 7' ' ' CYS . 4.4 mp -97.6 122.07 40.24 Favored 'General case' 0 C--N 1.344 0.36 0 C-N-CA 118.775 -1.17 . . . . 0.0 110.428 179.817 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.712 ' SG ' ' C ' ' A' ' 2' ' ' DBU . 12.1 m -159.43 -43.48 0.05 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.021 -0.536 . . . . 0.0 110.404 -179.806 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.425 0 CA-C-O 118.019 -0.991 . . . . 0.0 110.391 179.676 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 27.4 p . . . . . 0 C--O 1.23 0.074 0 CA-C-O 120.794 0.33 . . . . 0.0 110.512 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.418 0 CA-C-O 117.97 -1.014 . . . . 0.0 110.543 179.905 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 3.2 m . . . . . 0 N--CA 1.461 0.104 0 CA-C-O 120.896 0.379 . . . . 0.0 110.392 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.48 0 CA-C-O 117.97 -1.015 . . . . 0.0 110.548 179.918 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--O 1.231 0.126 0 CA-C-O 120.879 0.371 . . . . 0.0 110.401 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.469 0 CA-C-O 117.992 -1.004 . . . . 0.0 110.618 179.984 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 CA--C 1.526 0.047 0 CA-C-O 120.738 0.304 . . . . 0.0 110.912 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.445 0 CA-C-O 117.945 -1.026 . . . . 0.0 110.481 179.967 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 74.9 m . . . . . 0 CA--C 1.521 -0.149 0 CA-C-O 121.128 0.49 . . . . 0.0 110.202 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.519 0 CA-C-O 117.949 -1.024 . . . . 0.0 110.648 -179.851 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 30.1 p . . . . . 0 C--O 1.23 0.065 0 CA-C-O 120.844 0.354 . . . . 0.0 110.413 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.5 0 CA-C-O 117.993 -1.003 . . . . 0.0 110.528 179.933 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.137 0 CA-C-O 120.728 0.299 . . . . 0.0 110.362 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.478 0 CA-C-O 118.035 -0.983 . . . . 0.0 110.631 -179.978 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 3.2 m . . . . . 0 C--O 1.231 0.097 0 CA-C-O 120.893 0.377 . . . . 0.0 110.369 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.457 0 CA-C-O 117.991 -1.004 . . . . 0.0 110.475 179.847 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 1.8 p . . . . . 0 C--O 1.231 0.091 0 CA-C-O 120.722 0.296 . . . . 0.0 110.616 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.423 0 CA-C-O 117.999 -1.001 . . . . 0.0 110.575 179.977 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 7' ' ' CYS . . . . . 0.459 ' SG ' ' N ' ' A' ' 8' ' ' ALA . 26.7 p . . . . . 0 N--CA 1.458 -0.035 0 CA-C-O 120.806 0.336 . . . . 0.0 110.575 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.459 ' N ' ' SG ' ' A' ' 7' ' ' CYS . . . . . . . . 0 C--O 1.22 -0.461 0 CA-C-O 118.047 -0.977 . . . . 0.0 110.617 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 57.3 m . . . . . 0 C--O 1.231 0.089 0 CA-C-O 120.884 0.373 . . . . 0.0 110.221 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.499 0 CA-C-O 117.991 -1.004 . . . . 0.0 110.602 179.935 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 7' ' ' CYS . . . . . 0.6 ' O ' ' SG ' ' A' ' 7' ' ' CYS . 0.3 OUTLIER . . . . . 0 C--O 1.232 0.135 0 CA-C-O 120.809 0.338 . . . . 0.0 110.574 . . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.506 ' C ' ' O ' ' A' ' 7' ' ' CYS . . . . . . . . 0 C--O 1.22 -0.463 0 CA-C-O 117.959 -1.019 . . . . 0.0 110.662 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 1.3 p . . . . . 0 N--CA 1.461 0.108 0 CA-C-O 120.894 0.378 . . . . 0.0 110.436 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.219 -0.519 0 CA-C-O 117.975 -1.012 . . . . 0.0 110.657 -179.949 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 3.1 p . . . . . 0 C--O 1.231 0.13 0 CA-C-O 120.849 0.357 . . . . 0.0 110.45 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.491 0 CA-C-O 118.016 -0.992 . . . . 0.0 110.592 -179.915 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 12.1 m . . . . . 0 C--O 1.23 0.078 0 CA-C-O 120.83 0.347 . . . . 0.0 110.404 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.425 0 CA-C-O 118.019 -0.991 . . . . 0.0 110.391 179.676 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.699 HD13 ' N ' ' A' ' 1' ' ' ILE . 0.1 OUTLIER . . . . . 0 N--CA 1.49 1.569 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 2' ' ' DBU . . . . . 0.481 ' O ' ' HB3' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.481 ' HB3' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.748 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.3 OUTLIER -56.97 -33.39 42.12 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.331 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.502 179.975 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.467 HD22 ' HA ' ' A' ' 6' ' ' LEU . 0.2 OUTLIER -158.35 103.16 1.78 Allowed 'General case' 0 C--N 1.344 0.344 0 C-N-CA 119.003 -1.079 . . . . 0.0 110.579 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 27.4 p -145.39 -15.76 0.49 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.512 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.418 0 CA-C-O 117.97 -1.014 . . . . 0.0 110.543 179.905 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.746 HG22 ' O ' ' A' ' 1' ' ' ILE . 4.2 mm . . . . . 0 N--CA 1.49 1.571 0 N-CA-C 109.371 -0.603 . . . . 0.0 109.371 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' DBU . . . . . 0.621 ' O ' ' C ' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.621 ' C ' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.517 ' N ' ' C ' ' A' ' 2' ' ' DBU . 0.0 OUTLIER -75.36 -86.23 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.29 0 CA-C-N 116.258 -0.428 . . . . 0.0 109.885 179.564 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 5' ' ' DHA . . . . . 0.509 ' H ' ' HB ' ' A' ' 4' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.644 ' O ' ' SG ' ' A' ' 7' ' ' CYS . 5.7 mp -52.16 -174.18 0.0 OUTLIER 'General case' 0 C--N 1.343 0.314 0 C-N-CA 118.888 -1.125 . . . . 0.0 110.294 179.532 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.644 ' SG ' ' O ' ' A' ' 6' ' ' LEU . 3.2 m 88.97 -78.66 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 CA-C-O 120.896 0.379 . . . . 0.0 110.392 -179.751 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.48 0 CA-C-O 117.97 -1.015 . . . . 0.0 110.548 179.918 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.634 ' O ' ' N ' ' A' ' 3' ' ' DAL . 1.3 mp . . . . . 0 N--CA 1.49 1.567 0 N-CA-C 109.387 -0.598 . . . . 0.0 109.387 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' DBU . . . . . 0.742 ' C ' ' H ' ' A' ' 4' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.634 ' N ' ' O ' ' A' ' 1' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.742 ' H ' ' C ' ' A' ' 2' ' ' DBU . 41.8 mt -45.23 -40.55 2.51 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-O 120.963 0.411 . . . . 0.0 110.333 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 7.1 mt -149.3 119.32 7.17 Favored 'General case' 0 C--N 1.344 0.336 0 C-N-CA 119.074 -1.051 . . . . 0.0 110.645 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -125.15 -61.43 1.29 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.286 -0.416 . . . . 0.0 110.401 179.757 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.469 0 CA-C-O 117.992 -1.004 . . . . 0.0 110.618 179.984 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.523 ' O ' ' C ' ' A' ' 2' ' ' DBU . 1.2 mp . . . . . 0 N--CA 1.49 1.528 0 N-CA-C 109.355 -0.609 . . . . 0.0 109.355 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' DBU . . . . . 0.78 ' O ' ' HB2' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.78 ' HB2' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -67.91 -68.55 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.331 -0.208 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.244 -179.908 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.819 HD23 ' H ' ' A' ' 7' ' ' CYS . 0.5 OUTLIER -68.84 158.86 33.6 Favored 'General case' 0 C--N 1.345 0.398 0 C-N-CA 118.796 -1.162 . . . . 0.0 110.274 179.642 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.819 ' H ' HD23 ' A' ' 6' ' ' LEU . 0.5 OUTLIER 85.4 -8.89 0.83 Allowed 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.29 -0.414 . . . . 0.0 110.912 179.792 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.445 0 CA-C-O 117.945 -1.026 . . . . 0.0 110.481 179.967 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.799 ' O ' HD11 ' A' ' 4' ' ' ILE . 7.8 mm . . . . . 0 N--CA 1.49 1.549 0 N-CA-C 109.462 -0.569 . . . . 0.0 109.462 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' DBU . . . . . 0.798 ' O ' ' HB2' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.798 ' HB2' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.799 HD11 ' O ' ' A' ' 1' ' ' ILE . 0.5 OUTLIER -77.73 153.94 5.31 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.347 0 CA-C-N 115.711 -0.677 . . . . 0.0 110.903 -179.322 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 5' ' ' DHA . . . . . 0.572 ' C ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.591 HD23 ' N ' ' A' ' 6' ' ' LEU . 0.0 OUTLIER -107.35 135.01 49.57 Favored 'General case' 0 C--N 1.345 0.384 0 C-N-CA 118.896 -1.122 . . . . 0.0 111.002 -179.515 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.678 ' SG ' ' O ' ' A' ' 3' ' ' DAL . 74.9 m -117.22 14.82 14.9 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.202 179.535 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.519 0 CA-C-O 117.949 -1.024 . . . . 0.0 110.648 -179.851 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.456 HD13 ' N ' ' A' ' 1' ' ' ILE . 0.0 OUTLIER . . . . . 0 N--CA 1.49 1.554 0 N-CA-C 109.425 -0.583 . . . . 0.0 109.425 . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 2' ' ' DBU . . . . . 0.682 ' O ' ' SG ' ' A' ' 7' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.619 ' CB ' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 3.0 mt -45.56 -33.56 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.37 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.43 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.448 HD22 ' HA ' ' A' ' 6' ' ' LEU . 0.1 OUTLIER -154.61 110.27 3.16 Favored 'General case' 0 C--N 1.345 0.409 0 C-N-CA 119.077 -1.049 . . . . 0.0 110.491 179.915 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.682 ' SG ' ' O ' ' A' ' 2' ' ' DBU . 30.1 p -151.88 -13.28 0.19 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.413 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.5 0 CA-C-O 117.993 -1.003 . . . . 0.0 110.528 179.933 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.403 HG23 ' O ' ' A' ' 1' ' ' ILE . 3.9 tt . . . . . 0 N--CA 1.49 1.554 0 N-CA-C 109.49 -0.559 . . . . 0.0 109.49 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' DBU . . . . . 0.666 ' O ' ' N ' ' A' ' 4' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.6 ' C ' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.666 ' N ' ' O ' ' A' ' 2' ' ' DBU . 5.1 mt -71.11 133.55 31.63 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.669 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.623 ' C ' ' SG ' ' A' ' 7' ' ' CYS . 77.6 mt -126.76 156.98 40.33 Favored 'General case' 0 C--N 1.346 0.433 0 C-N-CA 118.941 -1.104 . . . . 0.0 110.705 -179.799 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.623 ' SG ' ' C ' ' A' ' 6' ' ' LEU . 0.0 OUTLIER -165.22 -20.79 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.032 -0.531 . . . . 0.0 110.362 179.747 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.478 0 CA-C-O 118.035 -0.983 . . . . 0.0 110.631 -179.978 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 1.2 tt . . . . . 0 N--CA 1.491 1.584 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' DBU . . . . . 0.602 ' O ' ' HB3' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.602 ' HB3' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 6.2 mt -52.43 76.29 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.305 0 CA-C-O 121.031 0.444 . . . . 0.0 110.025 179.516 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' DHA . . . . . 0.568 ' N ' ' O ' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.43 ' C ' ' SG ' ' A' ' 7' ' ' CYS . 0.5 OUTLIER -159.75 110.91 1.98 Allowed 'General case' 0 C--N 1.345 0.4 0 C-N-CA 118.96 -1.096 . . . . 0.0 110.466 179.367 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.43 ' SG ' ' C ' ' A' ' 6' ' ' LEU . 3.2 m -147.83 -36.49 0.21 Allowed 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.03 -0.532 . . . . 0.0 110.369 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.457 0 CA-C-O 117.991 -1.004 . . . . 0.0 110.475 179.847 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.49 1.557 0 N-CA-C 109.434 -0.58 . . . . 0.0 109.434 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' DBU . . . . . 0.707 ' C ' ' H ' ' A' ' 4' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.707 ' H ' ' C ' ' A' ' 2' ' ' DBU . 0.4 OUTLIER -45.71 -35.09 1.84 Allowed 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.265 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 5' ' ' DHA . . . . . 0.574 ' C ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.69 HD23 ' N ' ' A' ' 6' ' ' LEU . 0.1 OUTLIER -125.78 120.55 30.86 Favored 'General case' 0 C--N 1.345 0.402 0 C-N-CA 118.932 -1.107 . . . . 0.0 110.512 179.985 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 1.8 p -179.2 -4.71 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.616 179.882 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.423 0 CA-C-O 117.999 -1.001 . . . . 0.0 110.575 179.977 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.407 HD13 HG21 ' A' ' 1' ' ' ILE . 0.4 OUTLIER . . . . . 0 N--CA 1.49 1.567 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 2' ' ' DBU . . . . . 0.565 ' C ' ' N ' ' A' ' 4' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.427 ' C ' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.565 ' N ' ' C ' ' A' ' 2' ' ' DBU . 46.9 mm -47.35 -60.79 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.342 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.564 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' DHA . . . . . 0.529 ' C ' ' O ' ' A' ' 4' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.774 HD13 ' C ' ' A' ' 6' ' ' LEU . 2.9 tm? -169.73 109.49 0.42 Allowed 'General case' 0 C--N 1.345 0.406 0 C-N-CA 118.985 -1.086 . . . . 0.0 110.302 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.459 ' SG ' ' N ' ' A' ' 8' ' ' ALA . 26.7 p -151.95 -46.57 0.11 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.575 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.459 ' N ' ' SG ' ' A' ' 7' ' ' CYS . . . . . . . . 0 C--O 1.22 -0.461 0 CA-C-O 118.047 -0.977 . . . . 0.0 110.617 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 4.3 pt . . . . . 0 N--CA 1.492 1.629 0 N-CA-C 109.352 -0.61 . . . . 0.0 109.352 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' DBU . . . . . 0.622 ' C ' ' H ' ' A' ' 4' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.512 ' C ' ' N ' ' A' ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.622 ' H ' ' C ' ' A' ' 2' ' ' DBU . 0.4 OUTLIER -46.64 -21.65 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.398 0 N-CA-C 109.727 -0.471 . . . . 0.0 109.727 179.615 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 5' ' ' DHA . . . . . 0.512 ' N ' ' C ' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 6.9 mt -143.15 123.64 13.97 Favored 'General case' 0 C--N 1.347 0.459 0 C-N-CA 118.919 -1.112 . . . . 0.0 110.584 179.742 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 57.3 m -135.85 -48.72 0.68 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.221 179.748 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.499 0 CA-C-O 117.991 -1.004 . . . . 0.0 110.602 179.935 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 1.3 mt . . . . . 0 N--CA 1.49 1.559 0 N-CA-C 109.377 -0.601 . . . . 0.0 109.377 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' DBU . . . . . 0.628 ' O ' ' C ' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.628 ' C ' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.53 ' N ' ' O ' ' A' ' 2' ' ' DBU . 76.4 mt -55.68 -63.18 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.364 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.702 -179.909 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -131.28 126.81 36.38 Favored 'General case' 0 C--N 1.345 0.385 0 C-N-CA 119.019 -1.072 . . . . 0.0 110.695 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.6 ' O ' ' SG ' ' A' ' 7' ' ' CYS . 0.3 OUTLIER 176.64 14.88 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.574 179.924 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.506 ' C ' ' O ' ' A' ' 7' ' ' CYS . . . . . . . . 0 C--O 1.22 -0.463 0 CA-C-O 117.959 -1.019 . . . . 0.0 110.662 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.918 ' N ' HD12 ' A' ' 1' ' ' ILE . 2.1 mp . . . . . 0 N--CA 1.489 1.512 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' DBU . . . . . 0.707 ' N ' HG22 ' A' ' 1' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.536 ' C ' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.616 ' N ' ' O ' ' A' ' 2' ' ' DBU . 5.1 mm -79.69 -40.8 21.45 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.31 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.868 -179.566 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' DHA . . . . . 0.538 ' N ' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.705 ' N ' HD12 ' A' ' 6' ' ' LEU . 6.4 mp -91.8 141.26 28.86 Favored 'General case' 0 C--N 1.345 0.412 0 C-N-CA 118.954 -1.099 . . . . 0.0 110.756 -179.833 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.626 ' SG ' ' C ' ' A' ' 6' ' ' LEU . 1.3 p 153.67 -53.4 0.0 OUTLIER 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.436 179.744 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.219 -0.519 0 CA-C-O 117.975 -1.012 . . . . 0.0 110.657 -179.949 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.49 1.55 0 N-CA-C 109.362 -0.607 . . . . 0.0 109.362 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' DBU . . . . . 0.707 ' O ' ' SG ' ' A' ' 7' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.62 ' CB ' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -62.48 -28.75 45.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 116.262 -0.427 . . . . 0.0 110.45 179.925 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' DHA . . . . . 0.418 ' C ' ' HG ' ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.849 ' H ' HD12 ' A' ' 6' ' ' LEU . 0.0 OUTLIER -144.44 109.26 4.97 Favored 'General case' 0 C--N 1.344 0.367 0 C-N-CA 118.897 -1.121 . . . . 0.0 110.639 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.707 ' SG ' ' O ' ' A' ' 2' ' ' DBU . 3.1 p -129.37 -40.02 1.47 Allowed 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.45 179.791 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.491 0 CA-C-O 118.016 -0.992 . . . . 0.0 110.592 -179.915 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.632 ' O ' ' C ' ' A' ' 2' ' ' DBU . 0.6 OUTLIER . . . . . 0 N--CA 1.49 1.541 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 2' ' ' DBU . . . . . 0.72 ' O ' ' HB2' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.72 ' HB2' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -89.1 9.84 2.39 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.205 0 CA-C-N 116.231 -0.441 . . . . 0.0 110.22 179.665 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.658 ' O ' ' SG ' ' A' ' 7' ' ' CYS . 4.4 mp -97.6 122.07 40.24 Favored 'General case' 0 C--N 1.344 0.36 0 C-N-CA 118.775 -1.17 . . . . 0.0 110.428 179.817 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.712 ' SG ' ' C ' ' A' ' 2' ' ' DBU . 12.1 m -159.43 -43.48 0.05 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.021 -0.536 . . . . 0.0 110.404 -179.806 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.425 0 CA-C-O 118.019 -0.991 . . . . 0.0 110.391 179.676 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 27.4 p . . . . . 0 C--O 1.23 0.074 0 CA-C-O 120.794 0.33 . . . . 0.0 110.512 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.418 0 CA-C-O 117.97 -1.014 . . . . 0.0 110.543 179.905 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 3.2 m . . . . . 0 N--CA 1.461 0.104 0 CA-C-O 120.896 0.379 . . . . 0.0 110.392 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.48 0 CA-C-O 117.97 -1.015 . . . . 0.0 110.548 179.918 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--O 1.231 0.126 0 CA-C-O 120.879 0.371 . . . . 0.0 110.401 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.469 0 CA-C-O 117.992 -1.004 . . . . 0.0 110.618 179.984 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 CA--C 1.526 0.047 0 CA-C-O 120.738 0.304 . . . . 0.0 110.912 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.445 0 CA-C-O 117.945 -1.026 . . . . 0.0 110.481 179.967 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 74.9 m . . . . . 0 CA--C 1.521 -0.149 0 CA-C-O 121.128 0.49 . . . . 0.0 110.202 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.519 0 CA-C-O 117.949 -1.024 . . . . 0.0 110.648 -179.851 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 30.1 p . . . . . 0 C--O 1.23 0.065 0 CA-C-O 120.844 0.354 . . . . 0.0 110.413 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.5 0 CA-C-O 117.993 -1.003 . . . . 0.0 110.528 179.933 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.137 0 CA-C-O 120.728 0.299 . . . . 0.0 110.362 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.478 0 CA-C-O 118.035 -0.983 . . . . 0.0 110.631 -179.978 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 3.2 m . . . . . 0 C--O 1.231 0.097 0 CA-C-O 120.893 0.377 . . . . 0.0 110.369 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.457 0 CA-C-O 117.991 -1.004 . . . . 0.0 110.475 179.847 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 1.8 p . . . . . 0 C--O 1.231 0.091 0 CA-C-O 120.722 0.296 . . . . 0.0 110.616 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.423 0 CA-C-O 117.999 -1.001 . . . . 0.0 110.575 179.977 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . 0.459 ' SG ' ' N ' ' A' ' 8' ' ' ALA . 26.7 p . . . . . 0 N--CA 1.458 -0.035 0 CA-C-O 120.806 0.336 . . . . 0.0 110.575 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.459 ' N ' ' SG ' ' A' ' 7' ' ' CYS . . . . . . . . 0 C--O 1.22 -0.461 0 CA-C-O 118.047 -0.977 . . . . 0.0 110.617 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 57.3 m . . . . . 0 C--O 1.231 0.089 0 CA-C-O 120.884 0.373 . . . . 0.0 110.221 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.499 0 CA-C-O 117.991 -1.004 . . . . 0.0 110.602 179.935 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . 0.6 ' O ' ' SG ' ' A' ' 7' ' ' CYS . 0.3 OUTLIER . . . . . 0 C--O 1.232 0.135 0 CA-C-O 120.809 0.338 . . . . 0.0 110.574 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.506 ' C ' ' O ' ' A' ' 7' ' ' CYS . . . . . . . . 0 C--O 1.22 -0.463 0 CA-C-O 117.959 -1.019 . . . . 0.0 110.662 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 1.3 p . . . . . 0 N--CA 1.461 0.108 0 CA-C-O 120.894 0.378 . . . . 0.0 110.436 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.219 -0.519 0 CA-C-O 117.975 -1.012 . . . . 0.0 110.657 -179.949 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 3.1 p . . . . . 0 C--O 1.231 0.13 0 CA-C-O 120.849 0.357 . . . . 0.0 110.45 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.491 0 CA-C-O 118.016 -0.992 . . . . 0.0 110.592 -179.915 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 12.1 m . . . . . 0 C--O 1.23 0.078 0 CA-C-O 120.83 0.347 . . . . 0.0 110.404 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.425 0 CA-C-O 118.019 -0.991 . . . . 0.0 110.391 179.676 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.699 HD13 ' N ' ' A' ' 1' ' ' ILE . 0.1 OUTLIER . . . . . 0 N--CA 1.49 1.569 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' DBU . . . . . 0.481 ' O ' ' HB3' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.481 ' HB3' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.748 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.3 OUTLIER -56.97 -33.39 42.12 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.331 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.502 179.975 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.467 HD22 ' HA ' ' A' ' 6' ' ' LEU . 0.2 OUTLIER -158.35 103.16 1.78 Allowed 'General case' 0 C--N 1.344 0.344 0 C-N-CA 119.003 -1.079 . . . . 0.0 110.579 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 27.4 p -145.39 -15.76 0.49 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.512 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.418 0 CA-C-O 117.97 -1.014 . . . . 0.0 110.543 179.905 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.746 HG22 ' O ' ' A' ' 1' ' ' ILE . 4.2 mm . . . . . 0 N--CA 1.49 1.571 0 N-CA-C 109.371 -0.603 . . . . 0.0 109.371 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' DBU . . . . . 0.621 ' O ' ' C ' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.621 ' C ' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.517 ' N ' ' C ' ' A' ' 2' ' ' DBU . 0.0 OUTLIER -75.36 -86.23 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.29 0 CA-C-N 116.258 -0.428 . . . . 0.0 109.885 179.564 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . 0.509 ' H ' ' HB ' ' A' ' 4' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.644 ' O ' ' SG ' ' A' ' 7' ' ' CYS . 5.7 mp -52.16 -174.18 0.0 OUTLIER 'General case' 0 C--N 1.343 0.314 0 C-N-CA 118.888 -1.125 . . . . 0.0 110.294 179.532 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.644 ' SG ' ' O ' ' A' ' 6' ' ' LEU . 3.2 m 88.97 -78.66 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 CA-C-O 120.896 0.379 . . . . 0.0 110.392 -179.751 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.48 0 CA-C-O 117.97 -1.015 . . . . 0.0 110.548 179.918 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.634 ' O ' ' N ' ' A' ' 3' ' ' DAL . 1.3 mp . . . . . 0 N--CA 1.49 1.567 0 N-CA-C 109.387 -0.598 . . . . 0.0 109.387 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' DBU . . . . . 0.742 ' C ' ' H ' ' A' ' 4' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.634 ' N ' ' O ' ' A' ' 1' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.742 ' H ' ' C ' ' A' ' 2' ' ' DBU . 41.8 mt -45.23 -40.55 2.51 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-O 120.963 0.411 . . . . 0.0 110.333 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 7.1 mt -149.3 119.32 7.17 Favored 'General case' 0 C--N 1.344 0.336 0 C-N-CA 119.074 -1.051 . . . . 0.0 110.645 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -125.15 -61.43 1.29 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.286 -0.416 . . . . 0.0 110.401 179.757 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.469 0 CA-C-O 117.992 -1.004 . . . . 0.0 110.618 179.984 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.523 ' O ' ' C ' ' A' ' 2' ' ' DBU . 1.2 mp . . . . . 0 N--CA 1.49 1.528 0 N-CA-C 109.355 -0.609 . . . . 0.0 109.355 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' DBU . . . . . 0.78 ' O ' ' HB2' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.78 ' HB2' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -67.91 -68.55 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.331 -0.208 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.244 -179.908 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.819 HD23 ' H ' ' A' ' 7' ' ' CYS . 0.5 OUTLIER -68.84 158.86 33.6 Favored 'General case' 0 C--N 1.345 0.398 0 C-N-CA 118.796 -1.162 . . . . 0.0 110.274 179.642 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.819 ' H ' HD23 ' A' ' 6' ' ' LEU . 0.5 OUTLIER 85.4 -8.89 0.83 Allowed 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.29 -0.414 . . . . 0.0 110.912 179.792 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.445 0 CA-C-O 117.945 -1.026 . . . . 0.0 110.481 179.967 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.799 ' O ' HD11 ' A' ' 4' ' ' ILE . 7.8 mm . . . . . 0 N--CA 1.49 1.549 0 N-CA-C 109.462 -0.569 . . . . 0.0 109.462 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' DBU . . . . . 0.798 ' O ' ' HB2' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.798 ' HB2' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.799 HD11 ' O ' ' A' ' 1' ' ' ILE . 0.5 OUTLIER -77.73 153.94 5.31 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.347 0 CA-C-N 115.711 -0.677 . . . . 0.0 110.903 -179.322 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . 0.572 ' C ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.591 HD23 ' N ' ' A' ' 6' ' ' LEU . 0.0 OUTLIER -107.35 135.01 49.57 Favored 'General case' 0 C--N 1.345 0.384 0 C-N-CA 118.896 -1.122 . . . . 0.0 111.002 -179.515 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.678 ' SG ' ' O ' ' A' ' 3' ' ' DAL . 74.9 m -117.22 14.82 14.9 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.202 179.535 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.519 0 CA-C-O 117.949 -1.024 . . . . 0.0 110.648 -179.851 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.456 HD13 ' N ' ' A' ' 1' ' ' ILE . 0.0 OUTLIER . . . . . 0 N--CA 1.49 1.554 0 N-CA-C 109.425 -0.583 . . . . 0.0 109.425 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' DBU . . . . . 0.682 ' O ' ' SG ' ' A' ' 7' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.619 ' CB ' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 3.0 mt -45.56 -33.56 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.37 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.43 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.448 HD22 ' HA ' ' A' ' 6' ' ' LEU . 0.1 OUTLIER -154.61 110.27 3.16 Favored 'General case' 0 C--N 1.345 0.409 0 C-N-CA 119.077 -1.049 . . . . 0.0 110.491 179.915 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.682 ' SG ' ' O ' ' A' ' 2' ' ' DBU . 30.1 p -151.88 -13.28 0.19 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.413 179.944 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.5 0 CA-C-O 117.993 -1.003 . . . . 0.0 110.528 179.933 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.403 HG23 ' O ' ' A' ' 1' ' ' ILE . 3.9 tt . . . . . 0 N--CA 1.49 1.554 0 N-CA-C 109.49 -0.559 . . . . 0.0 109.49 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' DBU . . . . . 0.666 ' O ' ' N ' ' A' ' 4' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.6 ' C ' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.666 ' N ' ' O ' ' A' ' 2' ' ' DBU . 5.1 mt -71.11 133.55 31.63 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.669 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.623 ' C ' ' SG ' ' A' ' 7' ' ' CYS . 77.6 mt -126.76 156.98 40.33 Favored 'General case' 0 C--N 1.346 0.433 0 C-N-CA 118.941 -1.104 . . . . 0.0 110.705 -179.799 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.623 ' SG ' ' C ' ' A' ' 6' ' ' LEU . 0.0 OUTLIER -165.22 -20.79 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.032 -0.531 . . . . 0.0 110.362 179.747 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.478 0 CA-C-O 118.035 -0.983 . . . . 0.0 110.631 -179.978 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 1.2 tt . . . . . 0 N--CA 1.491 1.584 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' DBU . . . . . 0.602 ' O ' ' HB3' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.602 ' HB3' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 6.2 mt -52.43 76.29 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.305 0 CA-C-O 121.031 0.444 . . . . 0.0 110.025 179.516 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . 0.568 ' N ' ' O ' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.43 ' C ' ' SG ' ' A' ' 7' ' ' CYS . 0.5 OUTLIER -159.75 110.91 1.98 Allowed 'General case' 0 C--N 1.345 0.4 0 C-N-CA 118.96 -1.096 . . . . 0.0 110.466 179.367 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.43 ' SG ' ' C ' ' A' ' 6' ' ' LEU . 3.2 m -147.83 -36.49 0.21 Allowed 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.03 -0.532 . . . . 0.0 110.369 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.457 0 CA-C-O 117.991 -1.004 . . . . 0.0 110.475 179.847 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.49 1.557 0 N-CA-C 109.434 -0.58 . . . . 0.0 109.434 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' DBU . . . . . 0.707 ' C ' ' H ' ' A' ' 4' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.707 ' H ' ' C ' ' A' ' 2' ' ' DBU . 0.4 OUTLIER -45.71 -35.09 1.84 Allowed 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.265 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . 0.574 ' C ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.69 HD23 ' N ' ' A' ' 6' ' ' LEU . 0.1 OUTLIER -125.78 120.55 30.86 Favored 'General case' 0 C--N 1.345 0.402 0 C-N-CA 118.932 -1.107 . . . . 0.0 110.512 179.985 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 1.8 p -179.2 -4.71 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.616 179.882 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.423 0 CA-C-O 117.999 -1.001 . . . . 0.0 110.575 179.977 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.407 HD13 HG21 ' A' ' 1' ' ' ILE . 0.4 OUTLIER . . . . . 0 N--CA 1.49 1.567 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' DBU . . . . . 0.565 ' C ' ' N ' ' A' ' 4' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.427 ' C ' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.565 ' N ' ' C ' ' A' ' 2' ' ' DBU . 46.9 mm -47.35 -60.79 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.342 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.564 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . 0.529 ' C ' ' O ' ' A' ' 4' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.774 HD13 ' C ' ' A' ' 6' ' ' LEU . 2.9 tm? -169.73 109.49 0.42 Allowed 'General case' 0 C--N 1.345 0.406 0 C-N-CA 118.985 -1.086 . . . . 0.0 110.302 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.459 ' SG ' ' N ' ' A' ' 8' ' ' ALA . 26.7 p -151.95 -46.57 0.11 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.575 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.459 ' N ' ' SG ' ' A' ' 7' ' ' CYS . . . . . . . . 0 C--O 1.22 -0.461 0 CA-C-O 118.047 -0.977 . . . . 0.0 110.617 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 4.3 pt . . . . . 0 N--CA 1.492 1.629 0 N-CA-C 109.352 -0.61 . . . . 0.0 109.352 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' DBU . . . . . 0.622 ' C ' ' H ' ' A' ' 4' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.512 ' C ' ' N ' ' A' ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.622 ' H ' ' C ' ' A' ' 2' ' ' DBU . 0.4 OUTLIER -46.64 -21.65 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.398 0 N-CA-C 109.727 -0.471 . . . . 0.0 109.727 179.615 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . 0.512 ' N ' ' C ' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 6.9 mt -143.15 123.64 13.97 Favored 'General case' 0 C--N 1.347 0.459 0 C-N-CA 118.919 -1.112 . . . . 0.0 110.584 179.742 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . . . . . . . . . 57.3 m -135.85 -48.72 0.68 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.221 179.748 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.499 0 CA-C-O 117.991 -1.004 . . . . 0.0 110.602 179.935 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 1.3 mt . . . . . 0 N--CA 1.49 1.559 0 N-CA-C 109.377 -0.601 . . . . 0.0 109.377 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' DBU . . . . . 0.628 ' O ' ' C ' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.628 ' C ' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.53 ' N ' ' O ' ' A' ' 2' ' ' DBU . 76.4 mt -55.68 -63.18 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.364 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.702 -179.909 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -131.28 126.81 36.38 Favored 'General case' 0 C--N 1.345 0.385 0 C-N-CA 119.019 -1.072 . . . . 0.0 110.695 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.6 ' O ' ' SG ' ' A' ' 7' ' ' CYS . 0.3 OUTLIER 176.64 14.88 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.574 179.924 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.506 ' C ' ' O ' ' A' ' 7' ' ' CYS . . . . . . . . 0 C--O 1.22 -0.463 0 CA-C-O 117.959 -1.019 . . . . 0.0 110.662 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.918 ' N ' HD12 ' A' ' 1' ' ' ILE . 2.1 mp . . . . . 0 N--CA 1.489 1.512 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' DBU . . . . . 0.707 ' N ' HG22 ' A' ' 1' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.536 ' C ' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.616 ' N ' ' O ' ' A' ' 2' ' ' DBU . 5.1 mm -79.69 -40.8 21.45 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.31 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.868 -179.566 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . 0.538 ' N ' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.705 ' N ' HD12 ' A' ' 6' ' ' LEU . 6.4 mp -91.8 141.26 28.86 Favored 'General case' 0 C--N 1.345 0.412 0 C-N-CA 118.954 -1.099 . . . . 0.0 110.756 -179.833 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.626 ' SG ' ' C ' ' A' ' 6' ' ' LEU . 1.3 p 153.67 -53.4 0.0 OUTLIER 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.436 179.744 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.219 -0.519 0 CA-C-O 117.975 -1.012 . . . . 0.0 110.657 -179.949 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.49 1.55 0 N-CA-C 109.362 -0.607 . . . . 0.0 109.362 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' DBU . . . . . 0.707 ' O ' ' SG ' ' A' ' 7' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.62 ' CB ' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -62.48 -28.75 45.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 116.262 -0.427 . . . . 0.0 110.45 179.925 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . 0.418 ' C ' ' HG ' ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.849 ' H ' HD12 ' A' ' 6' ' ' LEU . 0.0 OUTLIER -144.44 109.26 4.97 Favored 'General case' 0 C--N 1.344 0.367 0 C-N-CA 118.897 -1.121 . . . . 0.0 110.639 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.707 ' SG ' ' O ' ' A' ' 2' ' ' DBU . 3.1 p -129.37 -40.02 1.47 Allowed 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.45 179.791 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.491 0 CA-C-O 118.016 -0.992 . . . . 0.0 110.592 -179.915 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.632 ' O ' ' C ' ' A' ' 2' ' ' DBU . 0.6 OUTLIER . . . . . 0 N--CA 1.49 1.541 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' DBU . . . . . 0.72 ' O ' ' HB2' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.72 ' HB2' ' O ' ' A' ' 2' ' ' DBU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -89.1 9.84 2.39 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.205 0 CA-C-N 116.231 -0.441 . . . . 0.0 110.22 179.665 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.658 ' O ' ' SG ' ' A' ' 7' ' ' CYS . 4.4 mp -97.6 122.07 40.24 Favored 'General case' 0 C--N 1.344 0.36 0 C-N-CA 118.775 -1.17 . . . . 0.0 110.428 179.817 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.712 ' SG ' ' C ' ' A' ' 2' ' ' DBU . 12.1 m -159.43 -43.48 0.05 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.021 -0.536 . . . . 0.0 110.404 -179.806 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.425 0 CA-C-O 118.019 -0.991 . . . . 0.0 110.391 179.676 . . . . . . . . 0 0 . 1 stop_ save_