data_1xy5_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 1xy5 _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 80.3 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 108.265 -1.013 . . . . 0.0 108.265 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 2.9 mtpt -92.94 148.85 21.66 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.394 1.058 . . . . 0.0 109.313 -179.928 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 1.5 p90 -152.1 167.77 27.41 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.432 1.082 . . . . 0.0 111.06 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 110.318 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' THR . . . . . 0.41 ' O ' ' C ' ' A' ' 9' ' ' PHE . 17.1 m . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 110.302 -0.258 . . . . 0.0 110.302 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.583 ' CZ ' ' O ' ' A' ' 11' ' ' SER . 4.1 t80 . . . . . 0 C--N 1.324 -0.536 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.59 ' O ' ' O ' ' A' ' 12' ' ' CYS . 12.8 p . . . . . 0 N--CA 1.452 -0.366 0 N-CA-C 110.041 -0.355 . . . . 0.0 110.041 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.59 ' O ' ' O ' ' A' ' 11' ' ' SER . 43.5 t . . . . . 1 C--O 1.32 4.804 0 O-C-N 124.471 1.107 . . . . 0.0 108.22 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.948 ' SG ' ' O ' ' A' ' 12' ' ' CYS . 1.3 m . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 17.4 ttpt -161.92 153.98 19.27 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.43 1.081 . . . . 0.0 109.359 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.8 p90 -131.98 165.43 23.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.567 1.167 . . . . 0.0 110.978 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.484 1.115 . . . . 0.0 110.292 -179.949 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 14.8 m . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.368 -0.234 . . . . 0.0 110.368 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.439 ' CE1' ' O ' ' A' ' 11' ' ' SER . 2.7 t80 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 111.011 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.439 ' O ' ' CE1' ' A' ' 9' ' ' PHE . 2.8 p . . . . . 0 N--CA 1.454 -0.236 0 N-CA-C 109.964 -0.384 . . . . 0.0 109.964 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.948 ' O ' ' SG ' ' A' ' 2' ' ' CYS . 33.8 t . . . . . 1 C--O 1.32 4.778 0 O-C-N 124.423 1.077 . . . . 0.0 108.312 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 91.5 m . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -178.6 135.16 0.14 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.286 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -121.06 164.39 16.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.38 1.05 . . . . 0.0 111.103 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 9.6 mt-10 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 110.341 179.988 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' THR . . . . . 0.428 ' O ' ' C ' ' A' ' 9' ' ' PHE . 61.5 m . . . . . 0 N--CA 1.452 -0.355 0 N-CA-C 110.353 -0.24 . . . . 0.0 110.353 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.595 ' CE2' ' O ' ' A' ' 11' ' ' SER . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.48 1.113 . . . . 0.0 111.007 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.595 ' O ' ' CE2' ' A' ' 9' ' ' PHE . 17.4 p . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 110.072 -0.344 . . . . 0.0 110.072 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 50.6 t . . . . . 1 C--O 1.321 4.816 0 O-C-N 124.519 1.137 . . . . 0.0 108.315 -179.943 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.511 ' HA ' ' O ' ' A' ' 12' ' ' CYS . 34.6 m . . . . . 0 N--CA 1.454 -0.247 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . 0.817 ' N ' ' O ' ' A' ' 12' ' ' CYS . 3.7 mtmm -143.04 146.27 33.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 109.219 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.6 p90 -112.34 171.2 7.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 110.942 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.454 1.096 . . . . 0.0 110.304 -179.966 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 37.4 m . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.455 ' CD1' ' C ' ' A' ' 9' ' ' PHE . 1.2 t80 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.415 1.072 . . . . 0.0 111.006 179.906 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.9 p . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.055 -0.35 . . . . 0.0 110.055 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.817 ' O ' ' N ' ' A' ' 3' ' ' LYS . 34.8 t . . . . . 1 C--O 1.32 4.767 0 O-C-N 124.485 1.116 . . . . 0.0 108.247 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 3.3 m . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 108.258 -1.016 . . . . 0.0 108.258 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 1.4 ttpp -153.75 103.9 2.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 109.33 179.93 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.3 p90 -77.78 171.59 14.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 0.0 111.097 179.938 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.444 1.09 . . . . 0.0 110.385 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' THR . . . . . 0.45 ' O ' ' C ' ' A' ' 9' ' ' PHE . 4.1 m . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.559 0.219 . . . . 0.0 110.481 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.605 ' CZ ' ' O ' ' A' ' 11' ' ' SER . 9.8 t80 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.997 -179.869 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.605 ' O ' ' CZ ' ' A' ' 9' ' ' PHE . 3.5 p . . . . . 0 N--CA 1.454 -0.254 0 N-CA-C 109.985 -0.376 . . . . 0.0 109.985 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.473 ' O ' ' O ' ' A' ' 11' ' ' SER . 43.7 t . . . . . 1 C--O 1.321 4.858 0 O-C-N 124.544 1.153 . . . . 0.0 108.275 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.649 ' HA ' ' O ' ' A' ' 12' ' ' CYS . 34.4 m . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 108.246 -1.02 . . . . 0.0 108.246 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . 0.805 ' N ' ' O ' ' A' ' 12' ' ' CYS . 9.5 mtmt -132.24 150.72 52.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.549 1.156 . . . . 0.0 109.243 -179.929 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 25.9 m-85 -114.38 174.16 6.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.145 . . . . 0.0 111.004 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . 0.406 ' HB3' ' C ' ' A' ' 8' ' ' THR . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.573 1.171 . . . . 0.0 110.282 -179.927 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' THR . . . . . 0.406 ' C ' ' HB3' ' A' ' 5' ' ' GLU . 2.0 m . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.0 t80 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.436 1.085 . . . . 0.0 110.988 179.994 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.405 ' O ' ' C ' ' A' ' 12' ' ' CYS . 3.0 p . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.962 -0.384 . . . . 0.0 109.962 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.805 ' O ' ' N ' ' A' ' 3' ' ' LYS . 35.3 t . . . . . 1 C--O 1.321 4.85 0 O-C-N 124.491 1.12 . . . . 0.0 108.257 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 70.4 m . . . . . 0 N--CA 1.451 -0.382 0 N-CA-C 108.342 -0.984 . . . . 0.0 108.342 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -126.86 114.39 17.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.287 -179.894 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -102.93 147.37 27.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.437 1.086 . . . . 0.0 110.938 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.435 1.084 . . . . 0.0 110.332 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' THR . . . . . 0.416 ' O ' ' C ' ' A' ' 9' ' ' PHE . 29.1 m . . . . . 0 N--CA 1.451 -0.402 0 CA-C-O 120.542 0.21 . . . . 0.0 110.487 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.994 ' HZ ' ' O ' ' A' ' 12' ' ' CYS . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 110.995 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.601 ' O ' ' CZ ' ' A' ' 9' ' ' PHE . 13.6 p . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 110.011 -0.366 . . . . 0.0 110.011 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.994 ' O ' ' HZ ' ' A' ' 9' ' ' PHE . 40.4 t . . . . . 1 C--O 1.321 4.868 0 O-C-N 124.445 1.09 . . . . 0.0 108.242 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 22.8 m . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 108.256 -1.016 . . . . 0.0 108.256 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.72 145.85 33.76 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 109.314 179.94 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -112.72 159.04 19.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 111.047 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.582 1.176 . . . . 0.0 110.306 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' THR . . . . . 0.413 ' O ' ' C ' ' A' ' 9' ' ' PHE . 14.5 m . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 110.487 -0.19 . . . . 0.0 110.487 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.567 ' CZ ' ' O ' ' A' ' 11' ' ' SER . 3.2 t80 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.612 1.195 . . . . 0.0 111.017 -179.939 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.753 ' O ' ' O ' ' A' ' 12' ' ' CYS . 15.2 p . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.021 -0.363 . . . . 0.0 110.021 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.753 ' O ' ' O ' ' A' ' 11' ' ' SER . 52.7 t . . . . . 1 C--O 1.32 4.813 0 O-C-N 124.441 1.088 . . . . 0.0 108.32 -179.918 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 80.1 m . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 108.236 -1.024 . . . . 0.0 108.236 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 13.3 mtpt -157.82 122.77 4.39 Favored 'General case' 0 N--CA 1.451 -0.402 0 O-C-N 124.473 1.108 . . . . 0.0 109.317 -179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.6 p90 -116.35 159.99 21.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.573 1.171 . . . . 0.0 110.988 -179.942 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.455 1.097 . . . . 0.0 110.376 179.974 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' THR . . . . . 0.42 ' O ' ' C ' ' A' ' 9' ' ' PHE . 16.6 m . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.397 -0.223 . . . . 0.0 110.397 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.551 ' CZ ' ' O ' ' A' ' 11' ' ' SER . 1.8 t80 . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.633 1.208 . . . . 0.0 111.062 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.556 ' O ' ' O ' ' A' ' 12' ' ' CYS . 26.5 p . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.908 -0.404 . . . . 0.0 109.908 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.556 ' O ' ' O ' ' A' ' 11' ' ' SER . 36.1 t . . . . . 1 C--O 1.319 4.754 0 O-C-N 124.396 1.06 . . . . 0.0 108.238 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 56.5 m . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 108.249 -1.019 . . . . 0.0 108.249 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . 0.466 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . 1.7 tppp? 78.97 142.3 0.08 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.453 1.096 . . . . 0.0 109.275 179.916 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.466 ' CE2' ' HB3' ' A' ' 3' ' ' LYS . 1.1 m-85 57.05 148.94 0.01 OUTLIER 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.521 1.138 . . . . 0.0 111.042 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . 0.418 ' N ' ' HA ' ' A' ' 9' ' ' PHE . 4.9 tt0 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.358 1.037 . . . . 0.0 110.271 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' THR . . . . . 0.437 ' O ' ' C ' ' A' ' 9' ' ' PHE . 24.9 m . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.379 -0.23 . . . . 0.0 110.379 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.437 ' C ' ' O ' ' A' ' 8' ' ' THR . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.371 1.044 . . . . 0.0 110.996 -179.941 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.936 ' O ' ' O ' ' A' ' 12' ' ' CYS . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.071 -0.344 . . . . 0.0 110.071 . . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.936 ' O ' ' O ' ' A' ' 11' ' ' SER . 16.3 t . . . . . 1 C--O 1.319 4.713 0 O-C-N 124.5 1.125 . . . . 0.0 108.247 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 4.2 p90 . . . . . 0 N--CA 1.453 -0.322 0 CA-C-O 120.53 0.205 . . . . 0.0 110.976 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 80.3 m -124.94 143.41 50.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 108.265 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 2.9 mtpt -92.94 148.85 21.66 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.394 1.058 . . . . 0.0 109.313 -179.928 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 1.5 p90 -152.1 167.77 27.41 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.432 1.082 . . . . 0.0 111.06 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -123.33 23.74 8.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 110.318 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.41 ' O ' ' C ' ' A' ' 9' ' ' PHE . 17.1 m -130.36 8.07 5.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 110.302 -179.864 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.583 ' CZ ' ' O ' ' A' ' 11' ' ' SER . 4.1 t80 -36.41 152.45 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' 193 . . . . . 0.494 ' ND ' ' N ' ' A' ' 10' ' ' 193 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.59 ' O ' ' O ' ' A' ' 12' ' ' CYS . 12.8 p -136.84 -172.65 3.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 110.041 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.59 ' O ' ' O ' ' A' ' 11' ' ' SER . 43.5 t . . . . . 1 C--O 1.32 4.804 0 O-C-N 124.471 1.107 . . . . 0.0 108.22 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . 0.452 ' O ' ' CD1' ' A' ' 1' ' ' TYR . 32.3 p90 . . . . . 0 N--CA 1.454 -0.268 0 CA-C-O 120.528 0.204 . . . . 0.0 110.958 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.948 ' SG ' ' O ' ' A' ' 12' ' ' CYS . 1.3 m 59.76 162.45 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.615 1.197 . . . . 0.0 108.309 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 17.4 ttpt -161.92 153.98 19.27 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.43 1.081 . . . . 0.0 109.359 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.424 ' HB2' ' CD1' ' A' ' 6' ' ' DTR . 5.8 p90 -131.98 165.43 23.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.567 1.167 . . . . 0.0 110.978 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 1.562 ' CB ' ' HT2' ' A' ' 10' ' ' 193 . 1.1 tt0 -148.28 28.42 0.9 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.484 1.115 . . . . 0.0 110.292 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . 0.424 ' CD1' ' HB2' ' A' ' 4' ' ' PHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.994 ' HB ' ' HT1' ' A' ' 10' ' ' 193 . 14.8 m -115.15 7.44 15.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.423 1.077 . . . . 0.0 110.368 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.439 ' CE1' ' O ' ' A' ' 11' ' ' SER . 2.7 t80 -38.23 121.1 0.95 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 111.011 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' 193 . . . . . 1.562 ' HT2' ' CB ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.439 ' O ' ' CE1' ' A' ' 9' ' ' PHE . 2.8 p 50.92 -175.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 109.964 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.948 ' O ' ' SG ' ' A' ' 2' ' ' CYS . 33.8 t . . . . . 1 C--O 1.32 4.778 0 O-C-N 124.423 1.077 . . . . 0.0 108.312 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 19.6 p90 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.528 0.204 . . . . 0.0 110.973 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 91.5 m -150.0 155.51 40.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 108.305 179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.955 ' HD2' ' HH2' ' A' ' 10' ' ' 193 . 0.3 OUTLIER -178.6 135.16 0.14 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.286 -179.951 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -121.06 164.39 16.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.38 1.05 . . . . 0.0 111.103 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 9.6 mt-10 -102.49 25.32 9.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 110.341 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.428 ' O ' ' C ' ' A' ' 9' ' ' PHE . 61.5 m -122.06 10.03 10.02 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.467 1.105 . . . . 0.0 110.353 -179.907 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.595 ' CE2' ' O ' ' A' ' 11' ' ' SER . 0.5 OUTLIER -35.14 147.76 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.48 1.113 . . . . 0.0 111.007 -179.97 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' 193 . . . . . 0.955 ' HH2' ' HD2' ' A' ' 3' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.595 ' O ' ' CE2' ' A' ' 9' ' ' PHE . 17.4 p -154.6 176.36 12.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 110.072 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 50.6 t . . . . . 1 C--O 1.321 4.816 0 O-C-N 124.519 1.137 . . . . 0.0 108.315 -179.943 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . 0.486 ' CD2' ' O ' ' A' ' 1' ' ' TYR . 18.4 p90 . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.498 0.19 . . . . 0.0 110.932 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.511 ' HA ' ' O ' ' A' ' 12' ' ' CYS . 34.6 m -112.37 161.68 16.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.11 . . . . 0.0 108.297 179.925 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.817 ' N ' ' O ' ' A' ' 12' ' ' CYS . 3.7 mtmm -143.04 146.27 33.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 109.219 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.519 ' O ' ' HT2' ' A' ' 10' ' ' 193 . 2.6 p90 -112.34 171.2 7.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 110.942 -179.945 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 0.899 ' CD ' ' OE ' ' A' ' 10' ' ' 193 . 1.5 tt0 -159.15 27.02 0.21 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.454 1.096 . . . . 0.0 110.304 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 37.4 m -126.36 2.68 7.01 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.636 1.21 . . . . 0.0 110.321 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.455 ' CD1' ' C ' ' A' ' 9' ' ' PHE . 1.2 t80 -38.43 111.51 0.18 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.415 1.072 . . . . 0.0 111.006 179.906 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' 193 . . . . . 0.899 ' OE ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.445 ' O ' ' C ' ' A' ' 10' ' ' 193 . 2.9 p 47.83 -175.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 110.055 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.817 ' O ' ' N ' ' A' ' 3' ' ' LYS . 34.8 t . . . . . 1 C--O 1.32 4.767 0 O-C-N 124.485 1.116 . . . . 0.0 108.247 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . 0.527 ' CD2' ' O ' ' A' ' 1' ' ' TYR . 31.0 p90 . . . . . 0 N--CA 1.454 -0.264 0 CA-C-O 120.523 0.201 . . . . 0.0 110.949 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 3.3 m 64.9 133.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 108.258 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 1.4 ttpp -153.75 103.9 2.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 109.33 179.93 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.549 ' CE1' ' HD1' ' A' ' 6' ' ' DTR . 3.3 p90 -77.78 171.59 14.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 0.0 111.097 179.938 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 1.633 ' CB ' ' HT1' ' A' ' 10' ' ' 193 . 0.7 OUTLIER -130.31 19.75 5.31 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.444 1.09 . . . . 0.0 110.385 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . 0.549 ' HD1' ' CE1' ' A' ' 4' ' ' PHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . 0.453 ' HT1' HK22 ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.884 ' HB ' ' HZ1' ' A' ' 10' ' ' 193 . 4.1 m -136.39 10.34 3.21 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.566 1.166 . . . . 0.0 110.481 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.605 ' CZ ' ' O ' ' A' ' 11' ' ' SER . 9.8 t80 -33.66 110.32 0.09 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.997 -179.869 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' 193 . . . . . 1.633 ' HT1' ' CB ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.605 ' O ' ' CZ ' ' A' ' 9' ' ' PHE . 3.5 p 159.89 -176.01 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.498 1.124 . . . . 0.0 109.985 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.473 ' O ' ' O ' ' A' ' 11' ' ' SER . 43.7 t . . . . . 1 C--O 1.321 4.858 0 O-C-N 124.544 1.153 . . . . 0.0 108.275 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.363 0 CA-C-O 120.527 0.203 . . . . 0.0 110.96 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.649 ' HA ' ' O ' ' A' ' 12' ' ' CYS . 34.4 m -71.58 151.47 43.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.385 1.053 . . . . 0.0 108.246 -179.88 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.805 ' N ' ' O ' ' A' ' 12' ' ' CYS . 9.5 mtmt -132.24 150.72 52.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.549 1.156 . . . . 0.0 109.243 -179.929 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 25.9 m-85 -114.38 174.16 6.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.145 . . . . 0.0 111.004 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 0.45 ' CD ' ' HZ2' ' A' ' 10' ' ' 193 . 0.2 OUTLIER -160.93 36.24 0.15 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.573 1.171 . . . . 0.0 110.282 -179.927 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.406 ' C ' ' HB3' ' A' ' 5' ' ' GLU . 2.0 m -116.07 2.93 13.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.423 1.077 . . . . 0.0 110.377 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -40.34 123.55 1.78 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.436 1.085 . . . . 0.0 110.988 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' 193 . . . . . 0.9 ' HG1' ' HG ' ' A' ' 11' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.9 ' HG ' ' HG1' ' A' ' 10' ' ' 193 . 3.0 p 50.11 -174.94 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.458 1.099 . . . . 0.0 109.962 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.805 ' O ' ' N ' ' A' ' 3' ' ' LYS . 35.3 t . . . . . 1 C--O 1.321 4.85 0 O-C-N 124.491 1.12 . . . . 0.0 108.257 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 26.0 p90 . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.61 0.243 . . . . 0.0 110.95 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 70.4 m -134.51 158.08 44.86 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.461 1.101 . . . . 0.0 108.342 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -126.86 114.39 17.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.287 -179.894 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -102.93 147.37 27.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.437 1.086 . . . . 0.0 110.938 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 0.968 ' HG3' ' CT ' ' A' ' 10' ' ' 193 . 0.1 OUTLIER -144.49 30.25 1.24 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.435 1.084 . . . . 0.0 110.332 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.416 ' O ' ' C ' ' A' ' 9' ' ' PHE . 29.1 m -115.68 7.95 14.85 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.559 1.162 . . . . 0.0 110.487 179.917 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.994 ' HZ ' ' O ' ' A' ' 12' ' ' CYS . 0.1 OUTLIER -36.18 137.52 0.25 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 110.995 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' 193 . . . . . 0.968 ' CT ' ' HG3' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.601 ' O ' ' CZ ' ' A' ' 9' ' ' PHE . 13.6 p 43.17 -165.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.579 1.175 . . . . 0.0 110.011 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.994 ' O ' ' HZ ' ' A' ' 9' ' ' PHE . 40.4 t . . . . . 1 C--O 1.321 4.868 0 O-C-N 124.445 1.09 . . . . 0.0 108.242 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 3.9 p90 . . . . . 0 N--CA 1.452 -0.345 0 CA-C-O 120.417 0.151 . . . . 0.0 111.02 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 22.8 m 74.23 136.71 0.05 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.559 1.162 . . . . 0.0 108.256 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.72 145.85 33.76 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 109.314 179.94 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -112.72 159.04 19.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 111.047 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -117.63 8.11 12.76 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.582 1.176 . . . . 0.0 110.306 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.413 ' O ' ' C ' ' A' ' 9' ' ' PHE . 14.5 m -134.18 9.06 3.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 110.487 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.567 ' CZ ' ' O ' ' A' ' 11' ' ' SER . 3.2 t80 -36.19 111.49 0.14 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.612 1.195 . . . . 0.0 111.017 -179.939 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' 193 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.753 ' O ' ' O ' ' A' ' 12' ' ' CYS . 15.2 p -162.63 -177.16 5.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 110.021 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.753 ' O ' ' O ' ' A' ' 11' ' ' SER . 52.7 t . . . . . 1 C--O 1.32 4.813 0 O-C-N 124.441 1.088 . . . . 0.0 108.32 -179.918 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . 0.543 ' CD2' ' SG ' ' A' ' 2' ' ' CYS . 3.5 p90 . . . . . 0 N--CA 1.452 -0.353 0 CA-C-O 120.482 0.182 . . . . 0.0 111.008 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.543 ' SG ' ' CD2' ' A' ' 1' ' ' TYR . 80.1 m 66.98 153.68 0.09 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 108.236 179.932 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 13.3 mtpt -157.82 122.77 4.39 Favored 'General case' 0 N--CA 1.451 -0.402 0 O-C-N 124.473 1.108 . . . . 0.0 109.317 -179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.844 ' O ' ' NH ' ' A' ' 10' ' ' 193 . 3.6 p90 -116.35 159.99 21.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.573 1.171 . . . . 0.0 110.988 -179.942 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 1.238 ' CB ' ' CT ' ' A' ' 10' ' ' 193 . 2.2 mt-10 -132.85 38.64 3.37 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.455 1.097 . . . . 0.0 110.376 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . 0.43 ' C ' ' HD2' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.42 ' O ' ' C ' ' A' ' 9' ' ' PHE . 16.6 m -118.88 8.55 11.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 110.397 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.551 ' CZ ' ' O ' ' A' ' 11' ' ' SER . 1.8 t80 -35.63 142.46 0.07 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.633 1.208 . . . . 0.0 111.062 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' 193 . . . . . 1.238 ' CT ' ' CB ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.556 ' O ' ' O ' ' A' ' 12' ' ' CYS . 26.5 p 58.99 -173.52 0.1 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.13 . . . . 0.0 109.908 179.949 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.556 ' O ' ' O ' ' A' ' 11' ' ' SER . 36.1 t . . . . . 1 C--O 1.319 4.754 0 O-C-N 124.396 1.06 . . . . 0.0 108.238 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . 0.842 ' O ' ' NH ' ' A' ' 10' ' ' 193 . 12.5 p90 . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.469 0.176 . . . . 0.0 111.017 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 56.5 m -65.13 139.74 58.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 108.249 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.466 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . 1.7 tppp? 78.97 142.3 0.08 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.453 1.096 . . . . 0.0 109.275 179.916 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.581 ' HB3' ' CH2' ' A' ' 6' ' ' DTR . 1.1 m-85 57.05 148.94 0.01 OUTLIER 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.521 1.138 . . . . 0.0 111.042 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 0.551 ' CG ' ' HZ2' ' A' ' 10' ' ' 193 . 4.9 tt0 -172.94 35.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.358 1.037 . . . . 0.0 110.271 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . 0.581 ' CH2' ' HB3' ' A' ' 4' ' ' PHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.437 ' O ' ' C ' ' A' ' 9' ' ' PHE . 24.9 m -122.89 9.92 9.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.457 1.098 . . . . 0.0 110.379 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.437 ' C ' ' O ' ' A' ' 8' ' ' THR . 0.6 OUTLIER -34.92 128.93 0.47 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.371 1.044 . . . . 0.0 110.996 -179.941 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' 193 . . . . . 0.842 ' NH ' ' O ' ' A' ' 1' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.936 ' O ' ' O ' ' A' ' 12' ' ' CYS . 0.7 OUTLIER -44.53 168.55 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.48 1.112 . . . . 0.0 110.071 179.924 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.936 ' O ' ' O ' ' A' ' 11' ' ' SER . 16.3 t . . . . . 1 C--O 1.319 4.713 0 O-C-N 124.5 1.125 . . . . 0.0 108.247 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 80.3 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 108.265 -1.013 . . . . 0.0 108.265 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 2.9 mtpt -92.94 148.85 21.66 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.394 1.058 . . . . 0.0 109.313 -179.928 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 1.5 p90 -152.1 167.77 27.41 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.432 1.082 . . . . 0.0 111.06 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 110.318 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.498 ' O ' HG22 ' A' ' 8' ' ' THR . 17.1 m . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 110.302 -0.258 . . . . 0.0 110.302 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.583 ' CZ ' ' O ' ' A' ' 11' ' ' SER . 4.1 t80 . . . . . 0 C--N 1.324 -0.536 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.59 ' O ' ' O ' ' A' ' 12' ' ' CYS . 12.8 p . . . . . 0 N--CA 1.452 -0.366 0 N-CA-C 110.041 -0.355 . . . . 0.0 110.041 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.59 ' O ' ' O ' ' A' ' 11' ' ' SER . 43.5 t . . . . . 1 C--O 1.32 4.804 0 O-C-N 124.471 1.107 . . . . 0.0 108.22 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 2' ' ' CYS . . . . . 0.948 ' SG ' ' O ' ' A' ' 12' ' ' CYS . 1.3 m . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 17.4 ttpt -161.92 153.98 19.27 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.43 1.081 . . . . 0.0 109.359 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.8 p90 -131.98 165.43 23.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.567 1.167 . . . . 0.0 110.978 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.484 1.115 . . . . 0.0 110.292 -179.949 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 14.8 m . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.368 -0.234 . . . . 0.0 110.368 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.439 ' CE1' ' O ' ' A' ' 11' ' ' SER . 2.7 t80 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 111.011 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.439 ' O ' ' CE1' ' A' ' 9' ' ' PHE . 2.8 p . . . . . 0 N--CA 1.454 -0.236 0 N-CA-C 109.964 -0.384 . . . . 0.0 109.964 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.948 ' O ' ' SG ' ' A' ' 2' ' ' CYS . 33.8 t . . . . . 1 C--O 1.32 4.778 0 O-C-N 124.423 1.077 . . . . 0.0 108.312 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 91.5 m . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -178.6 135.16 0.14 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.286 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -121.06 164.39 16.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.38 1.05 . . . . 0.0 111.103 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 9.6 mt-10 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 110.341 179.988 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.438 ' O ' HG22 ' A' ' 8' ' ' THR . 61.5 m . . . . . 0 N--CA 1.452 -0.355 0 N-CA-C 110.353 -0.24 . . . . 0.0 110.353 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.595 ' CE2' ' O ' ' A' ' 11' ' ' SER . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.48 1.113 . . . . 0.0 111.007 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.595 ' O ' ' CE2' ' A' ' 9' ' ' PHE . 17.4 p . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 110.072 -0.344 . . . . 0.0 110.072 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 50.6 t . . . . . 1 C--O 1.321 4.816 0 O-C-N 124.519 1.137 . . . . 0.0 108.315 -179.943 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 2' ' ' CYS . . . . . 0.566 ' HA ' ' O ' ' A' ' 12' ' ' CYS . 34.6 m . . . . . 0 N--CA 1.454 -0.247 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 3' ' ' LYS . . . . . 0.817 ' N ' ' O ' ' A' ' 12' ' ' CYS . 3.7 mtmm -143.04 146.27 33.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 109.219 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.6 p90 -112.34 171.2 7.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 110.942 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.454 1.096 . . . . 0.0 110.304 -179.966 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 37.4 m . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.455 ' CD1' ' C ' ' A' ' 9' ' ' PHE . 1.2 t80 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.415 1.072 . . . . 0.0 111.006 179.906 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.9 p . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.055 -0.35 . . . . 0.0 110.055 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.817 ' O ' ' N ' ' A' ' 3' ' ' LYS . 34.8 t . . . . . 1 C--O 1.32 4.767 0 O-C-N 124.485 1.116 . . . . 0.0 108.247 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 3.3 m . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 108.258 -1.016 . . . . 0.0 108.258 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 1.4 ttpp -153.75 103.9 2.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 109.33 179.93 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.3 p90 -77.78 171.59 14.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 0.0 111.097 179.938 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.444 1.09 . . . . 0.0 110.385 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.45 ' O ' ' C ' ' A' ' 9' ' ' PHE . 4.1 m . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.559 0.219 . . . . 0.0 110.481 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.605 ' CZ ' ' O ' ' A' ' 11' ' ' SER . 9.8 t80 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.997 -179.869 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.605 ' O ' ' CZ ' ' A' ' 9' ' ' PHE . 3.5 p . . . . . 0 N--CA 1.454 -0.254 0 N-CA-C 109.985 -0.376 . . . . 0.0 109.985 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.473 ' O ' ' O ' ' A' ' 11' ' ' SER . 43.7 t . . . . . 1 C--O 1.321 4.858 0 O-C-N 124.544 1.153 . . . . 0.0 108.275 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 2' ' ' CYS . . . . . 0.701 ' HA ' ' O ' ' A' ' 12' ' ' CYS . 34.4 m . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 108.246 -1.02 . . . . 0.0 108.246 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' LYS . . . . . 0.805 ' N ' ' O ' ' A' ' 12' ' ' CYS . 9.5 mtmt -132.24 150.72 52.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.549 1.156 . . . . 0.0 109.243 -179.929 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 25.9 m-85 -114.38 174.16 6.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.145 . . . . 0.0 111.004 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.573 1.171 . . . . 0.0 110.282 -179.927 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.462 ' O ' HG22 ' A' ' 8' ' ' THR . 2.0 m . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.0 t80 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.436 1.085 . . . . 0.0 110.988 179.994 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.405 ' O ' ' C ' ' A' ' 12' ' ' CYS . 3.0 p . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.962 -0.384 . . . . 0.0 109.962 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.805 ' O ' ' N ' ' A' ' 3' ' ' LYS . 35.3 t . . . . . 1 C--O 1.321 4.85 0 O-C-N 124.491 1.12 . . . . 0.0 108.257 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 70.4 m . . . . . 0 N--CA 1.451 -0.382 0 N-CA-C 108.342 -0.984 . . . . 0.0 108.342 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -126.86 114.39 17.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.287 -179.894 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -102.93 147.37 27.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.437 1.086 . . . . 0.0 110.938 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.435 1.084 . . . . 0.0 110.332 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.462 ' O ' HG22 ' A' ' 8' ' ' THR . 29.1 m . . . . . 0 N--CA 1.451 -0.402 0 CA-C-O 120.542 0.21 . . . . 0.0 110.487 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.985 ' HZ ' ' O ' ' A' ' 12' ' ' CYS . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 110.995 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.601 ' O ' ' CZ ' ' A' ' 9' ' ' PHE . 13.6 p . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 110.011 -0.366 . . . . 0.0 110.011 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.985 ' O ' ' HZ ' ' A' ' 9' ' ' PHE . 40.4 t . . . . . 1 C--O 1.321 4.868 0 O-C-N 124.445 1.09 . . . . 0.0 108.242 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 22.8 m . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 108.256 -1.016 . . . . 0.0 108.256 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.72 145.85 33.76 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 109.314 179.94 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -112.72 159.04 19.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 111.047 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.582 1.176 . . . . 0.0 110.306 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.413 ' O ' ' C ' ' A' ' 9' ' ' PHE . 14.5 m . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 110.487 -0.19 . . . . 0.0 110.487 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.567 ' CZ ' ' O ' ' A' ' 11' ' ' SER . 3.2 t80 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.612 1.195 . . . . 0.0 111.017 -179.939 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.753 ' O ' ' O ' ' A' ' 12' ' ' CYS . 15.2 p . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.021 -0.363 . . . . 0.0 110.021 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.753 ' O ' ' O ' ' A' ' 11' ' ' SER . 52.7 t . . . . . 1 C--O 1.32 4.813 0 O-C-N 124.441 1.088 . . . . 0.0 108.32 -179.918 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 80.1 m . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 108.236 -1.024 . . . . 0.0 108.236 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 13.3 mtpt -157.82 122.77 4.39 Favored 'General case' 0 N--CA 1.451 -0.402 0 O-C-N 124.473 1.108 . . . . 0.0 109.317 -179.956 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.6 p90 -116.35 159.99 21.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.573 1.171 . . . . 0.0 110.988 -179.942 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.455 1.097 . . . . 0.0 110.376 179.974 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.513 ' O ' HG22 ' A' ' 8' ' ' THR . 16.6 m . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.397 -0.223 . . . . 0.0 110.397 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.551 ' CZ ' ' O ' ' A' ' 11' ' ' SER . 1.8 t80 . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.633 1.208 . . . . 0.0 111.062 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.556 ' O ' ' O ' ' A' ' 12' ' ' CYS . 26.5 p . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.908 -0.404 . . . . 0.0 109.908 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.556 ' O ' ' O ' ' A' ' 11' ' ' SER . 36.1 t . . . . . 1 C--O 1.319 4.754 0 O-C-N 124.396 1.06 . . . . 0.0 108.238 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 56.5 m . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 108.249 -1.019 . . . . 0.0 108.249 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 3' ' ' LYS . . . . . 0.467 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . 1.7 tppp? 78.97 142.3 0.08 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.453 1.096 . . . . 0.0 109.275 179.916 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.467 ' CE2' ' HB3' ' A' ' 3' ' ' LYS . 1.1 m-85 57.05 148.94 0.01 OUTLIER 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.521 1.138 . . . . 0.0 111.042 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 5' ' ' GLU . . . . . 0.406 ' N ' ' HA ' ' A' ' 9' ' ' PHE . 4.9 tt0 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.358 1.037 . . . . 0.0 110.271 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.496 ' O ' HG22 ' A' ' 8' ' ' THR . 24.9 m . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.379 -0.23 . . . . 0.0 110.379 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.437 ' C ' ' O ' ' A' ' 8' ' ' THR . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.371 1.044 . . . . 0.0 110.996 -179.941 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.936 ' O ' ' O ' ' A' ' 12' ' ' CYS . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.071 -0.344 . . . . 0.0 110.071 . . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.936 ' O ' ' O ' ' A' ' 11' ' ' SER . 16.3 t . . . . . 1 C--O 1.319 4.713 0 O-C-N 124.5 1.125 . . . . 0.0 108.247 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 4.2 p90 . . . . . 0 N--CA 1.453 -0.322 0 CA-C-O 120.53 0.205 . . . . 0.0 110.976 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 80.3 m -124.94 143.41 50.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 108.265 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 2.9 mtpt -92.94 148.85 21.66 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.394 1.058 . . . . 0.0 109.313 -179.928 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 1.5 p90 -152.1 167.77 27.41 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.432 1.082 . . . . 0.0 111.06 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -123.33 23.74 8.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 110.318 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.498 ' O ' HG22 ' A' ' 8' ' ' THR . 17.1 m -130.36 8.07 5.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 110.302 -179.864 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.583 ' CZ ' ' O ' ' A' ' 11' ' ' SER . 4.1 t80 -36.41 152.45 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' 193 . . . . . 0.494 ' N ' ' ND ' ' A' ' 10' ' ' 193 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.59 ' O ' ' O ' ' A' ' 12' ' ' CYS . 12.8 p -136.84 -172.65 3.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 110.041 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.59 ' O ' ' O ' ' A' ' 11' ' ' SER . 43.5 t . . . . . 1 C--O 1.32 4.804 0 O-C-N 124.471 1.107 . . . . 0.0 108.22 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 1' ' ' TYR . . . . . 0.452 ' O ' ' CD1' ' A' ' 1' ' ' TYR . 32.3 p90 . . . . . 0 N--CA 1.454 -0.268 0 CA-C-O 120.528 0.204 . . . . 0.0 110.958 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.948 ' SG ' ' O ' ' A' ' 12' ' ' CYS . 1.3 m 59.76 162.45 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.615 1.197 . . . . 0.0 108.309 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 17.4 ttpt -161.92 153.98 19.27 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.43 1.081 . . . . 0.0 109.359 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.424 ' HB2' ' CD1' ' A' ' 6' ' ' DTR . 5.8 p90 -131.98 165.43 23.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.567 1.167 . . . . 0.0 110.978 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 1.565 ' CB ' ' HT2' ' A' ' 10' ' ' 193 . 1.1 tt0 -148.28 28.42 0.9 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.484 1.115 . . . . 0.0 110.292 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' DTR . . . . . 0.424 ' CD1' ' HB2' ' A' ' 4' ' ' PHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 8' ' ' THR . . . . . 1.04 ' HB ' ' HT1' ' A' ' 10' ' ' 193 . 14.8 m -115.15 7.44 15.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.423 1.077 . . . . 0.0 110.368 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.439 ' CE1' ' O ' ' A' ' 11' ' ' SER . 2.7 t80 -38.23 121.1 0.95 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 111.011 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' 193 . . . . . 1.565 ' HT2' ' CB ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.439 ' O ' ' CE1' ' A' ' 9' ' ' PHE . 2.8 p 50.92 -175.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 109.964 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.948 ' O ' ' SG ' ' A' ' 2' ' ' CYS . 33.8 t . . . . . 1 C--O 1.32 4.778 0 O-C-N 124.423 1.077 . . . . 0.0 108.312 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 19.6 p90 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.528 0.204 . . . . 0.0 110.973 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 91.5 m -150.0 155.51 40.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 108.305 179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.956 ' HD2' ' HH2' ' A' ' 10' ' ' 193 . 0.3 OUTLIER -178.6 135.16 0.14 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.286 -179.951 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -121.06 164.39 16.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.38 1.05 . . . . 0.0 111.103 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 9.6 mt-10 -102.49 25.32 9.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 110.341 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.438 ' O ' HG22 ' A' ' 8' ' ' THR . 61.5 m -122.06 10.03 10.02 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.467 1.105 . . . . 0.0 110.353 -179.907 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.595 ' CE2' ' O ' ' A' ' 11' ' ' SER . 0.5 OUTLIER -35.14 147.76 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.48 1.113 . . . . 0.0 111.007 -179.97 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 10' ' ' 193 . . . . . 0.956 ' HH2' ' HD2' ' A' ' 3' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.595 ' O ' ' CE2' ' A' ' 9' ' ' PHE . 17.4 p -154.6 176.36 12.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 110.072 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 50.6 t . . . . . 1 C--O 1.321 4.816 0 O-C-N 124.519 1.137 . . . . 0.0 108.315 -179.943 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' TYR . . . . . 0.486 ' CD2' ' O ' ' A' ' 1' ' ' TYR . 18.4 p90 . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.498 0.19 . . . . 0.0 110.932 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.566 ' HA ' ' O ' ' A' ' 12' ' ' CYS . 34.6 m -112.37 161.68 16.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.11 . . . . 0.0 108.297 179.925 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.817 ' N ' ' O ' ' A' ' 12' ' ' CYS . 3.7 mtmm -143.04 146.27 33.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 109.219 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.503 ' O ' ' HT2' ' A' ' 10' ' ' 193 . 2.6 p90 -112.34 171.2 7.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 110.942 -179.945 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 0.899 ' CD ' ' OE ' ' A' ' 10' ' ' 193 . 1.5 tt0 -159.15 27.02 0.21 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.454 1.096 . . . . 0.0 110.304 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 37.4 m -126.36 2.68 7.01 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.636 1.21 . . . . 0.0 110.321 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.455 ' CD1' ' C ' ' A' ' 9' ' ' PHE . 1.2 t80 -38.43 111.51 0.18 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.415 1.072 . . . . 0.0 111.006 179.906 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' 193 . . . . . 0.899 ' OE ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.445 ' O ' ' C ' ' A' ' 10' ' ' 193 . 2.9 p 47.83 -175.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 110.055 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.817 ' O ' ' N ' ' A' ' 3' ' ' LYS . 34.8 t . . . . . 1 C--O 1.32 4.767 0 O-C-N 124.485 1.116 . . . . 0.0 108.247 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 1' ' ' TYR . . . . . 0.527 ' CD2' ' O ' ' A' ' 1' ' ' TYR . 31.0 p90 . . . . . 0 N--CA 1.454 -0.264 0 CA-C-O 120.523 0.201 . . . . 0.0 110.949 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 3.3 m 64.9 133.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 108.258 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 1.4 ttpp -153.75 103.9 2.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 109.33 179.93 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.549 ' CE1' ' HD1' ' A' ' 6' ' ' DTR . 3.3 p90 -77.78 171.59 14.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 0.0 111.097 179.938 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 1.625 ' CB ' ' HT1' ' A' ' 10' ' ' 193 . 0.7 OUTLIER -130.31 19.75 5.31 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.444 1.09 . . . . 0.0 110.385 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 6' ' ' DTR . . . . . 0.549 ' HD1' ' CE1' ' A' ' 4' ' ' PHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.472 ' HT1' HK22 ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.913 ' HB ' ' HZ2' ' A' ' 10' ' ' 193 . 4.1 m -136.39 10.34 3.21 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.566 1.166 . . . . 0.0 110.481 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.605 ' CZ ' ' O ' ' A' ' 11' ' ' SER . 9.8 t80 -33.66 110.32 0.09 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.997 -179.869 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' 193 . . . . . 1.625 ' HT1' ' CB ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.605 ' O ' ' CZ ' ' A' ' 9' ' ' PHE . 3.5 p 159.89 -176.01 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.498 1.124 . . . . 0.0 109.985 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.473 ' O ' ' O ' ' A' ' 11' ' ' SER . 43.7 t . . . . . 1 C--O 1.321 4.858 0 O-C-N 124.544 1.153 . . . . 0.0 108.275 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.363 0 CA-C-O 120.527 0.203 . . . . 0.0 110.96 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.701 ' HA ' ' O ' ' A' ' 12' ' ' CYS . 34.4 m -71.58 151.47 43.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.385 1.053 . . . . 0.0 108.246 -179.88 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.805 ' N ' ' O ' ' A' ' 12' ' ' CYS . 9.5 mtmt -132.24 150.72 52.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.549 1.156 . . . . 0.0 109.243 -179.929 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 25.9 m-85 -114.38 174.16 6.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.145 . . . . 0.0 111.004 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 0.462 ' CD ' ' HZ1' ' A' ' 10' ' ' 193 . 0.2 OUTLIER -160.93 36.24 0.15 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.573 1.171 . . . . 0.0 110.282 -179.927 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.462 ' O ' HG22 ' A' ' 8' ' ' THR . 2.0 m -116.07 2.93 13.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.423 1.077 . . . . 0.0 110.377 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -40.34 123.55 1.78 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.436 1.085 . . . . 0.0 110.988 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' 193 . . . . . 0.481 ' HH2' ' HD2' ' A' ' 3' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.412 ' O ' ' C ' ' A' ' 10' ' ' 193 . 3.0 p 50.11 -174.94 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.458 1.099 . . . . 0.0 109.962 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.805 ' O ' ' N ' ' A' ' 3' ' ' LYS . 35.3 t . . . . . 1 C--O 1.321 4.85 0 O-C-N 124.491 1.12 . . . . 0.0 108.257 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 26.0 p90 . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.61 0.243 . . . . 0.0 110.95 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 70.4 m -134.51 158.08 44.86 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.461 1.101 . . . . 0.0 108.342 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -126.86 114.39 17.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.287 -179.894 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -102.93 147.37 27.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.437 1.086 . . . . 0.0 110.938 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 0.986 ' HG3' ' CT ' ' A' ' 10' ' ' 193 . 0.1 OUTLIER -144.49 30.25 1.24 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.435 1.084 . . . . 0.0 110.332 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.4 HK23 ' HE1' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.462 ' O ' HG22 ' A' ' 8' ' ' THR . 29.1 m -115.68 7.95 14.85 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.559 1.162 . . . . 0.0 110.487 179.917 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.985 ' HZ ' ' O ' ' A' ' 12' ' ' CYS . 0.1 OUTLIER -36.18 137.52 0.25 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 110.995 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 10' ' ' 193 . . . . . 0.986 ' CT ' ' HG3' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.601 ' O ' ' CZ ' ' A' ' 9' ' ' PHE . 13.6 p 43.17 -165.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.579 1.175 . . . . 0.0 110.011 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.985 ' O ' ' HZ ' ' A' ' 9' ' ' PHE . 40.4 t . . . . . 1 C--O 1.321 4.868 0 O-C-N 124.445 1.09 . . . . 0.0 108.242 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 3.9 p90 . . . . . 0 N--CA 1.452 -0.345 0 CA-C-O 120.417 0.151 . . . . 0.0 111.02 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 22.8 m 74.23 136.71 0.05 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.559 1.162 . . . . 0.0 108.256 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.72 145.85 33.76 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 109.314 179.94 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -112.72 159.04 19.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 111.047 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -117.63 8.11 12.76 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.582 1.176 . . . . 0.0 110.306 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.413 ' O ' ' C ' ' A' ' 9' ' ' PHE . 14.5 m -134.18 9.06 3.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 110.487 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.567 ' CZ ' ' O ' ' A' ' 11' ' ' SER . 3.2 t80 -36.19 111.49 0.14 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.612 1.195 . . . . 0.0 111.017 -179.939 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' 193 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.753 ' O ' ' O ' ' A' ' 12' ' ' CYS . 15.2 p -162.63 -177.16 5.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 110.021 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.753 ' O ' ' O ' ' A' ' 11' ' ' SER . 52.7 t . . . . . 1 C--O 1.32 4.813 0 O-C-N 124.441 1.088 . . . . 0.0 108.32 -179.918 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 1' ' ' TYR . . . . . 0.543 ' CD2' ' SG ' ' A' ' 2' ' ' CYS . 3.5 p90 . . . . . 0 N--CA 1.452 -0.353 0 CA-C-O 120.482 0.182 . . . . 0.0 111.008 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.543 ' SG ' ' CD2' ' A' ' 1' ' ' TYR . 80.1 m 66.98 153.68 0.09 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 108.236 179.932 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 13.3 mtpt -157.82 122.77 4.39 Favored 'General case' 0 N--CA 1.451 -0.402 0 O-C-N 124.473 1.108 . . . . 0.0 109.317 -179.956 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.844 ' O ' ' NH ' ' A' ' 10' ' ' 193 . 3.6 p90 -116.35 159.99 21.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.573 1.171 . . . . 0.0 110.988 -179.942 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 1.238 ' CB ' ' CT ' ' A' ' 10' ' ' 193 . 2.2 mt-10 -132.85 38.64 3.37 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.455 1.097 . . . . 0.0 110.376 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.43 ' HD2' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.513 ' O ' HG22 ' A' ' 8' ' ' THR . 16.6 m -118.88 8.55 11.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 110.397 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.551 ' CZ ' ' O ' ' A' ' 11' ' ' SER . 1.8 t80 -35.63 142.46 0.07 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.633 1.208 . . . . 0.0 111.062 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' 193 . . . . . 1.238 ' CT ' ' CB ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.556 ' O ' ' O ' ' A' ' 12' ' ' CYS . 26.5 p 58.99 -173.52 0.1 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.13 . . . . 0.0 109.908 179.949 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.556 ' O ' ' O ' ' A' ' 11' ' ' SER . 36.1 t . . . . . 1 C--O 1.319 4.754 0 O-C-N 124.396 1.06 . . . . 0.0 108.238 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 1' ' ' TYR . . . . . 0.842 ' O ' ' NH ' ' A' ' 10' ' ' 193 . 12.5 p90 . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.469 0.176 . . . . 0.0 111.017 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 56.5 m -65.13 139.74 58.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 108.249 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.467 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . 1.7 tppp? 78.97 142.3 0.08 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.453 1.096 . . . . 0.0 109.275 179.916 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.579 ' HB3' ' CH2' ' A' ' 6' ' ' DTR . 1.1 m-85 57.05 148.94 0.01 OUTLIER 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.521 1.138 . . . . 0.0 111.042 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 0.556 ' CG ' ' HZ1' ' A' ' 10' ' ' 193 . 4.9 tt0 -172.94 35.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.358 1.037 . . . . 0.0 110.271 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' DTR . . . . . 0.579 ' CH2' ' HB3' ' A' ' 4' ' ' PHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.496 ' O ' HG22 ' A' ' 8' ' ' THR . 24.9 m -122.89 9.92 9.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.457 1.098 . . . . 0.0 110.379 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.437 ' C ' ' O ' ' A' ' 8' ' ' THR . 0.6 OUTLIER -34.92 128.93 0.47 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.371 1.044 . . . . 0.0 110.996 -179.941 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 10' ' ' 193 . . . . . 0.842 ' NH ' ' O ' ' A' ' 1' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.936 ' O ' ' O ' ' A' ' 12' ' ' CYS . 0.7 OUTLIER -44.53 168.55 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.48 1.112 . . . . 0.0 110.071 179.924 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.936 ' O ' ' O ' ' A' ' 11' ' ' SER . 16.3 t . . . . . 1 C--O 1.319 4.713 0 O-C-N 124.5 1.125 . . . . 0.0 108.247 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 80.3 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 108.265 -1.013 . . . . 0.0 108.265 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 2.9 mtpt -92.94 148.85 21.66 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.394 1.058 . . . . 0.0 109.313 -179.928 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 1.5 p90 -152.1 167.77 27.41 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.432 1.082 . . . . 0.0 111.06 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 110.318 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.498 ' O ' HG22 ' A' ' 8' ' ' THR . 17.1 m . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 110.302 -0.258 . . . . 0.0 110.302 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.583 ' CZ ' ' O ' ' A' ' 11' ' ' SER . 4.1 t80 . . . . . 0 C--N 1.324 -0.536 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.59 ' O ' ' O ' ' A' ' 12' ' ' CYS . 12.8 p . . . . . 0 N--CA 1.452 -0.366 0 N-CA-C 110.041 -0.355 . . . . 0.0 110.041 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.59 ' O ' ' O ' ' A' ' 11' ' ' SER . 43.5 t . . . . . 1 C--O 1.32 4.804 0 O-C-N 124.471 1.107 . . . . 0.0 108.22 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . 0.948 ' SG ' ' O ' ' A' ' 12' ' ' CYS . 1.3 m . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 17.4 ttpt -161.92 153.98 19.27 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.43 1.081 . . . . 0.0 109.359 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.8 p90 -131.98 165.43 23.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.567 1.167 . . . . 0.0 110.978 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.484 1.115 . . . . 0.0 110.292 -179.949 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 14.8 m . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.368 -0.234 . . . . 0.0 110.368 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.439 ' CE1' ' O ' ' A' ' 11' ' ' SER . 2.7 t80 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 111.011 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.439 ' O ' ' CE1' ' A' ' 9' ' ' PHE . 2.8 p . . . . . 0 N--CA 1.454 -0.236 0 N-CA-C 109.964 -0.384 . . . . 0.0 109.964 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.948 ' O ' ' SG ' ' A' ' 2' ' ' CYS . 33.8 t . . . . . 1 C--O 1.32 4.778 0 O-C-N 124.423 1.077 . . . . 0.0 108.312 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 91.5 m . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -178.6 135.16 0.14 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.286 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -121.06 164.39 16.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.38 1.05 . . . . 0.0 111.103 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 9.6 mt-10 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 110.341 179.988 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.438 ' O ' HG22 ' A' ' 8' ' ' THR . 61.5 m . . . . . 0 N--CA 1.452 -0.355 0 N-CA-C 110.353 -0.24 . . . . 0.0 110.353 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.595 ' CE2' ' O ' ' A' ' 11' ' ' SER . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.48 1.113 . . . . 0.0 111.007 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.595 ' O ' ' CE2' ' A' ' 9' ' ' PHE . 17.4 p . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 110.072 -0.344 . . . . 0.0 110.072 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 50.6 t . . . . . 1 C--O 1.321 4.816 0 O-C-N 124.519 1.137 . . . . 0.0 108.315 -179.943 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . 0.566 ' HA ' ' O ' ' A' ' 12' ' ' CYS . 34.6 m . . . . . 0 N--CA 1.454 -0.247 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . 0.817 ' N ' ' O ' ' A' ' 12' ' ' CYS . 3.7 mtmm -143.04 146.27 33.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 109.219 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.6 p90 -112.34 171.2 7.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 110.942 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.454 1.096 . . . . 0.0 110.304 -179.966 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 37.4 m . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.455 ' CD1' ' C ' ' A' ' 9' ' ' PHE . 1.2 t80 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.415 1.072 . . . . 0.0 111.006 179.906 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 2.9 p . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.055 -0.35 . . . . 0.0 110.055 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.817 ' O ' ' N ' ' A' ' 3' ' ' LYS . 34.8 t . . . . . 1 C--O 1.32 4.767 0 O-C-N 124.485 1.116 . . . . 0.0 108.247 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 3.3 m . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 108.258 -1.016 . . . . 0.0 108.258 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 1.4 ttpp -153.75 103.9 2.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 109.33 179.93 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.3 p90 -77.78 171.59 14.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 0.0 111.097 179.938 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.444 1.09 . . . . 0.0 110.385 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.45 ' O ' ' C ' ' A' ' 9' ' ' PHE . 4.1 m . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.559 0.219 . . . . 0.0 110.481 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.605 ' CZ ' ' O ' ' A' ' 11' ' ' SER . 9.8 t80 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.997 -179.869 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.605 ' O ' ' CZ ' ' A' ' 9' ' ' PHE . 3.5 p . . . . . 0 N--CA 1.454 -0.254 0 N-CA-C 109.985 -0.376 . . . . 0.0 109.985 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.473 ' O ' ' O ' ' A' ' 11' ' ' SER . 43.7 t . . . . . 1 C--O 1.321 4.858 0 O-C-N 124.544 1.153 . . . . 0.0 108.275 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . 0.701 ' HA ' ' O ' ' A' ' 12' ' ' CYS . 34.4 m . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 108.246 -1.02 . . . . 0.0 108.246 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . 0.805 ' N ' ' O ' ' A' ' 12' ' ' CYS . 9.5 mtmt -132.24 150.72 52.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.549 1.156 . . . . 0.0 109.243 -179.929 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 25.9 m-85 -114.38 174.16 6.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.145 . . . . 0.0 111.004 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.573 1.171 . . . . 0.0 110.282 -179.927 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.462 ' O ' HG22 ' A' ' 8' ' ' THR . 2.0 m . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.0 t80 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.436 1.085 . . . . 0.0 110.988 179.994 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.405 ' O ' ' C ' ' A' ' 12' ' ' CYS . 3.0 p . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.962 -0.384 . . . . 0.0 109.962 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.805 ' O ' ' N ' ' A' ' 3' ' ' LYS . 35.3 t . . . . . 1 C--O 1.321 4.85 0 O-C-N 124.491 1.12 . . . . 0.0 108.257 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 70.4 m . . . . . 0 N--CA 1.451 -0.382 0 N-CA-C 108.342 -0.984 . . . . 0.0 108.342 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -126.86 114.39 17.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.287 -179.894 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -102.93 147.37 27.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.437 1.086 . . . . 0.0 110.938 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.435 1.084 . . . . 0.0 110.332 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.462 ' O ' HG22 ' A' ' 8' ' ' THR . 29.1 m . . . . . 0 N--CA 1.451 -0.402 0 CA-C-O 120.542 0.21 . . . . 0.0 110.487 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.985 ' HZ ' ' O ' ' A' ' 12' ' ' CYS . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 110.995 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.601 ' O ' ' CZ ' ' A' ' 9' ' ' PHE . 13.6 p . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 110.011 -0.366 . . . . 0.0 110.011 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.985 ' O ' ' HZ ' ' A' ' 9' ' ' PHE . 40.4 t . . . . . 1 C--O 1.321 4.868 0 O-C-N 124.445 1.09 . . . . 0.0 108.242 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 22.8 m . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 108.256 -1.016 . . . . 0.0 108.256 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.72 145.85 33.76 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 109.314 179.94 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -112.72 159.04 19.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 111.047 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.582 1.176 . . . . 0.0 110.306 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.413 ' O ' ' C ' ' A' ' 9' ' ' PHE . 14.5 m . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 110.487 -0.19 . . . . 0.0 110.487 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.567 ' CZ ' ' O ' ' A' ' 11' ' ' SER . 3.2 t80 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.612 1.195 . . . . 0.0 111.017 -179.939 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.753 ' O ' ' O ' ' A' ' 12' ' ' CYS . 15.2 p . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.021 -0.363 . . . . 0.0 110.021 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.753 ' O ' ' O ' ' A' ' 11' ' ' SER . 52.7 t . . . . . 1 C--O 1.32 4.813 0 O-C-N 124.441 1.088 . . . . 0.0 108.32 -179.918 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 80.1 m . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 108.236 -1.024 . . . . 0.0 108.236 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 13.3 mtpt -157.82 122.77 4.39 Favored 'General case' 0 N--CA 1.451 -0.402 0 O-C-N 124.473 1.108 . . . . 0.0 109.317 -179.956 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.6 p90 -116.35 159.99 21.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.573 1.171 . . . . 0.0 110.988 -179.942 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.455 1.097 . . . . 0.0 110.376 179.974 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.513 ' O ' HG22 ' A' ' 8' ' ' THR . 16.6 m . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.397 -0.223 . . . . 0.0 110.397 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.551 ' CZ ' ' O ' ' A' ' 11' ' ' SER . 1.8 t80 . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.633 1.208 . . . . 0.0 111.062 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.556 ' O ' ' O ' ' A' ' 12' ' ' CYS . 26.5 p . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.908 -0.404 . . . . 0.0 109.908 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.556 ' O ' ' O ' ' A' ' 11' ' ' SER . 36.1 t . . . . . 1 C--O 1.319 4.754 0 O-C-N 124.396 1.06 . . . . 0.0 108.238 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 56.5 m . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 108.249 -1.019 . . . . 0.0 108.249 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . 0.467 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . 1.7 tppp? 78.97 142.3 0.08 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.453 1.096 . . . . 0.0 109.275 179.916 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.467 ' CE2' ' HB3' ' A' ' 3' ' ' LYS . 1.1 m-85 57.05 148.94 0.01 OUTLIER 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.521 1.138 . . . . 0.0 111.042 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . 0.406 ' N ' ' HA ' ' A' ' 9' ' ' PHE . 4.9 tt0 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.358 1.037 . . . . 0.0 110.271 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.496 ' O ' HG22 ' A' ' 8' ' ' THR . 24.9 m . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.379 -0.23 . . . . 0.0 110.379 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.437 ' C ' ' O ' ' A' ' 8' ' ' THR . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.371 1.044 . . . . 0.0 110.996 -179.941 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.936 ' O ' ' O ' ' A' ' 12' ' ' CYS . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.071 -0.344 . . . . 0.0 110.071 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.936 ' O ' ' O ' ' A' ' 11' ' ' SER . 16.3 t . . . . . 1 C--O 1.319 4.713 0 O-C-N 124.5 1.125 . . . . 0.0 108.247 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 4.2 p90 . . . . . 0 N--CA 1.453 -0.322 0 CA-C-O 120.53 0.205 . . . . 0.0 110.976 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 80.3 m -124.94 143.41 50.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 108.265 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 2.9 mtpt -92.94 148.85 21.66 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.394 1.058 . . . . 0.0 109.313 -179.928 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 1.5 p90 -152.1 167.77 27.41 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.432 1.082 . . . . 0.0 111.06 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -123.33 23.74 8.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 110.318 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.498 ' O ' HG22 ' A' ' 8' ' ' THR . 17.1 m -130.36 8.07 5.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.121 . . . . 0.0 110.302 -179.864 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.583 ' CZ ' ' O ' ' A' ' 11' ' ' SER . 4.1 t80 -36.41 152.45 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' 193 . . . . . 0.494 ' N ' ' ND ' ' A' ' 10' ' ' 193 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.59 ' O ' ' O ' ' A' ' 12' ' ' CYS . 12.8 p -136.84 -172.65 3.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 110.041 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.59 ' O ' ' O ' ' A' ' 11' ' ' SER . 43.5 t . . . . . 1 C--O 1.32 4.804 0 O-C-N 124.471 1.107 . . . . 0.0 108.22 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . 0.452 ' O ' ' CD1' ' A' ' 1' ' ' TYR . 32.3 p90 . . . . . 0 N--CA 1.454 -0.268 0 CA-C-O 120.528 0.204 . . . . 0.0 110.958 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.948 ' SG ' ' O ' ' A' ' 12' ' ' CYS . 1.3 m 59.76 162.45 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.615 1.197 . . . . 0.0 108.309 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 17.4 ttpt -161.92 153.98 19.27 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.43 1.081 . . . . 0.0 109.359 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.424 ' HB2' ' CD1' ' A' ' 6' ' ' DTR . 5.8 p90 -131.98 165.43 23.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.567 1.167 . . . . 0.0 110.978 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 1.565 ' CB ' ' HT2' ' A' ' 10' ' ' 193 . 1.1 tt0 -148.28 28.42 0.9 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.484 1.115 . . . . 0.0 110.292 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . 0.424 ' CD1' ' HB2' ' A' ' 4' ' ' PHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 1.04 ' HB ' ' HT1' ' A' ' 10' ' ' 193 . 14.8 m -115.15 7.44 15.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.423 1.077 . . . . 0.0 110.368 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.439 ' CE1' ' O ' ' A' ' 11' ' ' SER . 2.7 t80 -38.23 121.1 0.95 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 111.011 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' 193 . . . . . 1.565 ' HT2' ' CB ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.439 ' O ' ' CE1' ' A' ' 9' ' ' PHE . 2.8 p 50.92 -175.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 109.964 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.948 ' O ' ' SG ' ' A' ' 2' ' ' CYS . 33.8 t . . . . . 1 C--O 1.32 4.778 0 O-C-N 124.423 1.077 . . . . 0.0 108.312 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 19.6 p90 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.528 0.204 . . . . 0.0 110.973 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 91.5 m -150.0 155.51 40.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 108.305 179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.956 ' HD2' ' HH2' ' A' ' 10' ' ' 193 . 0.3 OUTLIER -178.6 135.16 0.14 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.286 -179.951 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -121.06 164.39 16.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.38 1.05 . . . . 0.0 111.103 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 9.6 mt-10 -102.49 25.32 9.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 110.341 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.438 ' O ' HG22 ' A' ' 8' ' ' THR . 61.5 m -122.06 10.03 10.02 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.467 1.105 . . . . 0.0 110.353 -179.907 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.595 ' CE2' ' O ' ' A' ' 11' ' ' SER . 0.5 OUTLIER -35.14 147.76 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.48 1.113 . . . . 0.0 111.007 -179.97 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' 193 . . . . . 0.956 ' HH2' ' HD2' ' A' ' 3' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.595 ' O ' ' CE2' ' A' ' 9' ' ' PHE . 17.4 p -154.6 176.36 12.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 110.072 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 50.6 t . . . . . 1 C--O 1.321 4.816 0 O-C-N 124.519 1.137 . . . . 0.0 108.315 -179.943 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . 0.486 ' CD2' ' O ' ' A' ' 1' ' ' TYR . 18.4 p90 . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.498 0.19 . . . . 0.0 110.932 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.566 ' HA ' ' O ' ' A' ' 12' ' ' CYS . 34.6 m -112.37 161.68 16.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.11 . . . . 0.0 108.297 179.925 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.817 ' N ' ' O ' ' A' ' 12' ' ' CYS . 3.7 mtmm -143.04 146.27 33.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 109.219 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.503 ' O ' ' HT2' ' A' ' 10' ' ' 193 . 2.6 p90 -112.34 171.2 7.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 110.942 -179.945 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 0.899 ' CD ' ' OE ' ' A' ' 10' ' ' 193 . 1.5 tt0 -159.15 27.02 0.21 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.454 1.096 . . . . 0.0 110.304 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 37.4 m -126.36 2.68 7.01 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.636 1.21 . . . . 0.0 110.321 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.455 ' CD1' ' C ' ' A' ' 9' ' ' PHE . 1.2 t80 -38.43 111.51 0.18 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.415 1.072 . . . . 0.0 111.006 179.906 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' 193 . . . . . 0.899 ' OE ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.445 ' O ' ' C ' ' A' ' 10' ' ' 193 . 2.9 p 47.83 -175.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 110.055 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.817 ' O ' ' N ' ' A' ' 3' ' ' LYS . 34.8 t . . . . . 1 C--O 1.32 4.767 0 O-C-N 124.485 1.116 . . . . 0.0 108.247 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . 0.527 ' CD2' ' O ' ' A' ' 1' ' ' TYR . 31.0 p90 . . . . . 0 N--CA 1.454 -0.264 0 CA-C-O 120.523 0.201 . . . . 0.0 110.949 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 3.3 m 64.9 133.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 108.258 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 1.4 ttpp -153.75 103.9 2.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 109.33 179.93 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.549 ' CE1' ' HD1' ' A' ' 6' ' ' DTR . 3.3 p90 -77.78 171.59 14.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 0.0 111.097 179.938 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 1.625 ' CB ' ' HT1' ' A' ' 10' ' ' 193 . 0.7 OUTLIER -130.31 19.75 5.31 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.444 1.09 . . . . 0.0 110.385 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . 0.549 ' HD1' ' CE1' ' A' ' 4' ' ' PHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.472 ' HT1' HK22 ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.913 ' HB ' ' HZ2' ' A' ' 10' ' ' 193 . 4.1 m -136.39 10.34 3.21 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.566 1.166 . . . . 0.0 110.481 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.605 ' CZ ' ' O ' ' A' ' 11' ' ' SER . 9.8 t80 -33.66 110.32 0.09 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.997 -179.869 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' 193 . . . . . 1.625 ' HT1' ' CB ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.605 ' O ' ' CZ ' ' A' ' 9' ' ' PHE . 3.5 p 159.89 -176.01 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.498 1.124 . . . . 0.0 109.985 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.473 ' O ' ' O ' ' A' ' 11' ' ' SER . 43.7 t . . . . . 1 C--O 1.321 4.858 0 O-C-N 124.544 1.153 . . . . 0.0 108.275 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.363 0 CA-C-O 120.527 0.203 . . . . 0.0 110.96 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.701 ' HA ' ' O ' ' A' ' 12' ' ' CYS . 34.4 m -71.58 151.47 43.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.385 1.053 . . . . 0.0 108.246 -179.88 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.805 ' N ' ' O ' ' A' ' 12' ' ' CYS . 9.5 mtmt -132.24 150.72 52.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.549 1.156 . . . . 0.0 109.243 -179.929 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 25.9 m-85 -114.38 174.16 6.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.145 . . . . 0.0 111.004 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 0.462 ' CD ' ' HZ1' ' A' ' 10' ' ' 193 . 0.2 OUTLIER -160.93 36.24 0.15 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.573 1.171 . . . . 0.0 110.282 -179.927 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.462 ' O ' HG22 ' A' ' 8' ' ' THR . 2.0 m -116.07 2.93 13.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.423 1.077 . . . . 0.0 110.377 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -40.34 123.55 1.78 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.436 1.085 . . . . 0.0 110.988 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' 193 . . . . . 0.481 ' HH2' ' HD2' ' A' ' 3' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.412 ' O ' ' C ' ' A' ' 10' ' ' 193 . 3.0 p 50.11 -174.94 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.458 1.099 . . . . 0.0 109.962 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.805 ' O ' ' N ' ' A' ' 3' ' ' LYS . 35.3 t . . . . . 1 C--O 1.321 4.85 0 O-C-N 124.491 1.12 . . . . 0.0 108.257 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 26.0 p90 . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.61 0.243 . . . . 0.0 110.95 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 70.4 m -134.51 158.08 44.86 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.461 1.101 . . . . 0.0 108.342 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -126.86 114.39 17.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.287 -179.894 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -102.93 147.37 27.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.437 1.086 . . . . 0.0 110.938 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 0.986 ' HG3' ' CT ' ' A' ' 10' ' ' 193 . 0.1 OUTLIER -144.49 30.25 1.24 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.435 1.084 . . . . 0.0 110.332 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.4 HK23 ' HE1' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.462 ' O ' HG22 ' A' ' 8' ' ' THR . 29.1 m -115.68 7.95 14.85 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.559 1.162 . . . . 0.0 110.487 179.917 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.985 ' HZ ' ' O ' ' A' ' 12' ' ' CYS . 0.1 OUTLIER -36.18 137.52 0.25 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 110.995 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' 193 . . . . . 0.986 ' CT ' ' HG3' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.601 ' O ' ' CZ ' ' A' ' 9' ' ' PHE . 13.6 p 43.17 -165.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.579 1.175 . . . . 0.0 110.011 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.985 ' O ' ' HZ ' ' A' ' 9' ' ' PHE . 40.4 t . . . . . 1 C--O 1.321 4.868 0 O-C-N 124.445 1.09 . . . . 0.0 108.242 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 3.9 p90 . . . . . 0 N--CA 1.452 -0.345 0 CA-C-O 120.417 0.151 . . . . 0.0 111.02 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 22.8 m 74.23 136.71 0.05 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.559 1.162 . . . . 0.0 108.256 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.72 145.85 33.76 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 109.314 179.94 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -112.72 159.04 19.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 111.047 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -117.63 8.11 12.76 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.582 1.176 . . . . 0.0 110.306 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.413 ' O ' ' C ' ' A' ' 9' ' ' PHE . 14.5 m -134.18 9.06 3.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 110.487 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.567 ' CZ ' ' O ' ' A' ' 11' ' ' SER . 3.2 t80 -36.19 111.49 0.14 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.612 1.195 . . . . 0.0 111.017 -179.939 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' 193 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.753 ' O ' ' O ' ' A' ' 12' ' ' CYS . 15.2 p -162.63 -177.16 5.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 110.021 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.753 ' O ' ' O ' ' A' ' 11' ' ' SER . 52.7 t . . . . . 1 C--O 1.32 4.813 0 O-C-N 124.441 1.088 . . . . 0.0 108.32 -179.918 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . 0.543 ' CD2' ' SG ' ' A' ' 2' ' ' CYS . 3.5 p90 . . . . . 0 N--CA 1.452 -0.353 0 CA-C-O 120.482 0.182 . . . . 0.0 111.008 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.543 ' SG ' ' CD2' ' A' ' 1' ' ' TYR . 80.1 m 66.98 153.68 0.09 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 108.236 179.932 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 13.3 mtpt -157.82 122.77 4.39 Favored 'General case' 0 N--CA 1.451 -0.402 0 O-C-N 124.473 1.108 . . . . 0.0 109.317 -179.956 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.844 ' O ' ' NH ' ' A' ' 10' ' ' 193 . 3.6 p90 -116.35 159.99 21.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.573 1.171 . . . . 0.0 110.988 -179.942 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 1.238 ' CB ' ' CT ' ' A' ' 10' ' ' 193 . 2.2 mt-10 -132.85 38.64 3.37 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.455 1.097 . . . . 0.0 110.376 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.43 ' HD2' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.513 ' O ' HG22 ' A' ' 8' ' ' THR . 16.6 m -118.88 8.55 11.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 110.397 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.551 ' CZ ' ' O ' ' A' ' 11' ' ' SER . 1.8 t80 -35.63 142.46 0.07 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.633 1.208 . . . . 0.0 111.062 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' 193 . . . . . 1.238 ' CT ' ' CB ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.556 ' O ' ' O ' ' A' ' 12' ' ' CYS . 26.5 p 58.99 -173.52 0.1 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.13 . . . . 0.0 109.908 179.949 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.556 ' O ' ' O ' ' A' ' 11' ' ' SER . 36.1 t . . . . . 1 C--O 1.319 4.754 0 O-C-N 124.396 1.06 . . . . 0.0 108.238 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . 0.842 ' O ' ' NH ' ' A' ' 10' ' ' 193 . 12.5 p90 . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.469 0.176 . . . . 0.0 111.017 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 56.5 m -65.13 139.74 58.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 108.249 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.467 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . 1.7 tppp? 78.97 142.3 0.08 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.453 1.096 . . . . 0.0 109.275 179.916 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.579 ' HB3' ' CH2' ' A' ' 6' ' ' DTR . 1.1 m-85 57.05 148.94 0.01 OUTLIER 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.521 1.138 . . . . 0.0 111.042 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 0.556 ' CG ' ' HZ1' ' A' ' 10' ' ' 193 . 4.9 tt0 -172.94 35.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.358 1.037 . . . . 0.0 110.271 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . 0.579 ' CH2' ' HB3' ' A' ' 4' ' ' PHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.496 ' O ' HG22 ' A' ' 8' ' ' THR . 24.9 m -122.89 9.92 9.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.457 1.098 . . . . 0.0 110.379 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.437 ' C ' ' O ' ' A' ' 8' ' ' THR . 0.6 OUTLIER -34.92 128.93 0.47 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.371 1.044 . . . . 0.0 110.996 -179.941 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' 193 . . . . . 0.842 ' NH ' ' O ' ' A' ' 1' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.936 ' O ' ' O ' ' A' ' 12' ' ' CYS . 0.7 OUTLIER -44.53 168.55 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.48 1.112 . . . . 0.0 110.071 179.924 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.936 ' O ' ' O ' ' A' ' 11' ' ' SER . 16.3 t . . . . . 1 C--O 1.319 4.713 0 O-C-N 124.5 1.125 . . . . 0.0 108.247 -179.973 . . . . . . . . 2 2 . 1 stop_ save_