data_1xxz_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 1xxz _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 108.335 -0.987 . . . . 0.0 108.335 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.507 ' O ' ' O ' ' A' ' 11' ' ' CYS . 5.5 mmtt -139.33 70.15 1.37 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 109.333 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . 0.551 ' CG ' ' N ' ' A' ' 4' ' ' PHE . 43.0 p90 -44.43 -47.03 9.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.441 1.088 . . . . 0.0 111.0 -179.933 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.551 ' N ' ' CG ' ' A' ' 3' ' ' PHE . 0.1 OUTLIER 170.93 -161.19 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.416 1.072 . . . . 0.0 110.925 179.947 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.485 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' IAM . . . . . 0.705 ' CE2' HG22 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.733 ' HG1' ' H ' ' A' ' 8' ' ' IYR . 9.0 t -153.8 -151.01 0.35 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 0.0 110.353 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' IYR . . . . . 0.755 ' O ' HG23 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.755 HG23 ' O ' ' A' ' 8' ' ' IYR . 1.6 p -153.04 149.7 28.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.628 1.205 . . . . 0.0 110.325 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -103.4 -86.86 0.43 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 110.021 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . 0.507 ' O ' ' O ' ' A' ' 2' ' ' LYS . 26.5 p . . . . . 1 C--O 1.319 4.747 0 O-C-N 124.438 1.086 . . . . 0.0 108.286 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.404 ' O ' ' HB3' ' A' ' 10' ' ' SER . 1.1 t . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 108.281 -1.007 . . . . 0.0 108.281 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 76.3 85.91 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.153 . . . . 0.0 109.317 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . 0.86 ' CE1' ' O ' ' A' ' 11' ' ' CYS . 0.1 OUTLIER -79.91 5.19 14.51 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 111.031 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.5 p90 -163.59 166.9 21.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 111.022 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.49 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' IAM . . . . . 0.539 ' CE2' HG22 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.742 ' HG1' ' H ' ' A' ' 8' ' ' IYR . 10.0 t -150.05 -152.61 0.45 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 0.0 110.397 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' IYR . . . . . 0.742 ' H ' ' HG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.434 ' H ' HG23 ' A' ' 9' ' ' THR . 13.3 p -74.56 144.36 44.04 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.096 . . . . 0.0 110.357 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' SER . . . . . 0.98 ' O ' ' O ' ' A' ' 11' ' ' CYS . 39.0 t -127.21 -81.24 0.6 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.377 1.048 . . . . 0.0 110.021 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . 0.98 ' O ' ' O ' ' A' ' 10' ' ' SER . 0.0 OUTLIER . . . . . 1 C--O 1.32 4.781 0 O-C-N 124.453 1.096 . . . . 0.0 108.318 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 108.315 -0.995 . . . . 0.0 108.315 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 6.2 mmtt -117.37 57.64 0.8 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 109.262 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . 0.645 ' CD1' ' N ' ' A' ' 4' ' ' PHE . 12.5 p90 -68.36 -42.21 79.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 111.018 179.946 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.645 ' N ' ' CD1' ' A' ' 3' ' ' PHE . 17.2 p90 -70.63 -169.54 0.33 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.463 1.102 . . . . 0.0 111.027 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.485 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' IAM . . . . . 0.529 ' CD2' ' C ' ' A' ' 6' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.857 ' HG1' ' H ' ' A' ' 8' ' ' IYR . 15.2 t -155.93 -151.32 0.33 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.592 1.183 . . . . 0.0 110.371 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' IYR . . . . . 0.857 ' H ' ' HG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.461 ' H ' HG23 ' A' ' 9' ' ' THR . 10.1 p -74.14 132.94 42.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 110.404 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 6.1 t -109.47 -66.24 1.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 110.038 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 13.8 t . . . . . 1 C--O 1.319 4.711 0 O-C-N 124.376 1.047 . . . . 0.0 108.258 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.517 ' O ' ' CB ' ' A' ' 2' ' ' LYS . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.38 -0.971 . . . . 0.0 108.38 . . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.517 ' CB ' ' O ' ' A' ' 1' ' ' CYS . 1.4 tptp 88.86 100.27 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.283 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . 0.463 ' HB3' ' CD2' ' A' ' 4' ' ' PHE . 0.3 OUTLIER -72.54 -2.3 19.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 111.012 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.463 ' CD2' ' HB3' ' A' ' 3' ' ' PHE . 2.4 p90 -167.31 158.18 11.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 0.0 110.979 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.512 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' IAM . . . . . 0.974 ' CE2' HG22 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.974 HG22 ' CE2' ' A' ' 6' ' ' IAM . 11.5 t -144.83 -152.98 0.45 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.463 1.102 . . . . 0.0 110.303 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' IYR . . . . . 0.745 ' H ' ' HG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 48.8 p -108.46 172.28 6.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 110.405 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.9 t 63.79 117.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 110.022 -179.913 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 1 C--O 1.321 4.827 0 O-C-N 124.436 1.085 . . . . 0.0 108.298 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 108.271 -1.011 . . . . 0.0 108.271 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.447 ' O ' ' N ' ' A' ' 4' ' ' PHE . 5.2 mmtm -106.4 54.11 0.69 Allowed 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.368 1.043 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . 0.422 ' O ' ' CD1' ' A' ' 3' ' ' PHE . 1.2 t80 -37.9 -30.0 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 110.979 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.447 ' N ' ' O ' ' A' ' 2' ' ' LYS . 1.4 p90 -129.62 -171.71 2.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 111.02 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.483 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' IAM . . . . . 0.726 ' CE2' HG22 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.759 ' HG1' ' H ' ' A' ' 8' ' ' IYR . 10.1 t -152.63 -151.57 0.39 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.57 1.169 . . . . 0.0 110.436 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' IYR . . . . . 0.759 ' H ' ' HG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 18.8 p -93.06 156.14 17.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 110.497 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' SER . . . . . 0.416 ' O ' ' CB ' ' A' ' 11' ' ' CYS . 1.4 t 179.68 -44.05 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.548 1.155 . . . . 0.0 109.974 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . 0.416 ' CB ' ' O ' ' A' ' 10' ' ' SER . 0.1 OUTLIER . . . . . 1 C--O 1.321 4.819 0 O-C-N 124.517 1.135 . . . . 0.0 108.298 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 108.28 -1.007 . . . . 0.0 108.28 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.409 ' HA ' ' NZ ' ' A' ' 2' ' ' LYS . 0.0 OUTLIER -113.68 56.73 0.69 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 109.281 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . 0.569 ' CD2' ' N ' ' A' ' 4' ' ' PHE . 0.4 OUTLIER -38.81 -57.49 1.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 111.007 179.881 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.914 ' HA ' HG22 ' A' ' 9' ' ' THR . 0.1 OUTLIER 176.39 -161.27 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.585 1.178 . . . . 0.0 110.983 -179.903 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.508 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' IAM . . . . . 0.927 ' CE2' HG22 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.927 HG22 ' CE2' ' A' ' 6' ' ' IAM . 12.1 t -146.18 -153.0 0.46 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.371 179.924 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' IYR . . . . . 0.783 ' H ' ' HG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.914 HG22 ' HA ' ' A' ' 4' ' ' PHE . 15.4 p -126.2 153.88 44.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 110.313 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -116.32 -68.11 0.94 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 109.984 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 1 C--O 1.32 4.781 0 O-C-N 124.476 1.11 . . . . 0.0 108.308 -179.939 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 108.301 -0.999 . . . . 0.0 108.301 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.422 ' O ' ' CB ' ' A' ' 10' ' ' SER . 6.3 mmtt -134.24 57.19 1.82 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.417 1.073 . . . . 0.0 109.24 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . 0.559 ' CG ' ' N ' ' A' ' 4' ' ' PHE . 1.1 t80 -37.82 -78.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 111.077 179.913 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.559 ' N ' ' CG ' ' A' ' 3' ' ' PHE . 0.1 OUTLIER -72.25 -159.15 0.05 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 111.002 179.978 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.47 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' IAM . . . . . 0.693 ' CZ ' HG22 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.762 ' HG1' ' H ' ' A' ' 8' ' ' IYR . 10.8 t -162.87 -153.12 0.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.462 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' IYR . . . . . 0.762 ' H ' ' HG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.855 ' HG1' ' N ' ' A' ' 10' ' ' SER . 10.1 t 47.46 -144.47 0.33 Allowed 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.495 1.122 . . . . 0.0 110.378 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' SER . . . . . 0.855 ' N ' ' HG1' ' A' ' 9' ' ' THR . 0.3 OUTLIER 179.15 -72.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 110.028 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 1 C--O 1.321 4.835 0 O-C-N 124.509 1.13 . . . . 0.0 108.264 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.452 ' HB2' ' CA ' ' A' ' 11' ' ' CYS . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 108.248 -1.019 . . . . 0.0 108.248 . . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.699 ' N ' ' O ' ' A' ' 11' ' ' CYS . 1.6 mmmt -118.71 59.9 0.81 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.557 1.16 . . . . 0.0 109.286 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . 0.701 ' CE2' ' CD2' ' A' ' 4' ' ' PHE . 40.3 p90 -37.81 -46.9 0.97 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 110.981 179.902 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.701 ' CD2' ' CE2' ' A' ' 3' ' ' PHE . 0.1 OUTLIER -75.99 -162.62 0.23 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.491 1.119 . . . . 0.0 110.999 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.489 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' IAM . . . . . 0.697 ' CE2' HG22 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.762 ' HG1' ' H ' ' A' ' 8' ' ' IYR . 10.1 t -154.15 -151.66 0.37 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 0.0 110.4 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' IYR . . . . . 0.762 ' H ' ' HG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.405 ' H ' HG23 ' A' ' 9' ' ' THR . 14.1 p -71.77 132.85 45.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 110.445 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' SER . . . . . 0.405 ' O ' ' CB ' ' A' ' 11' ' ' CYS . 3.0 t -158.55 -65.7 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.405 1.066 . . . . 0.0 110.037 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . 0.699 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.1 OUTLIER . . . . . 1 C--O 1.32 4.778 0 O-C-N 124.497 1.123 . . . . 0.0 108.271 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.969 ' CB ' ' O ' ' A' ' 11' ' ' CYS . 4.3 m . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.402 ' O ' ' C ' ' A' ' 3' ' ' PHE . 0.6 OUTLIER -148.21 75.57 1.34 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 179.935 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . 0.605 ' CD1' ' N ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -37.02 -46.85 0.68 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.59 1.181 . . . . 0.0 111.034 179.952 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.668 ' HA ' HG22 ' A' ' 9' ' ' THR . 0.1 OUTLIER 170.92 -160.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.552 1.158 . . . . 0.0 110.998 179.941 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.507 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' IAM . . . . . 0.93 ' CE2' HG22 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.93 HG22 ' CE2' ' A' ' 6' ' ' IAM . 13.1 t -147.33 -153.03 0.46 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.419 1.075 . . . . 0.0 110.392 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' IYR . . . . . 0.803 ' H ' ' HG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.668 HG22 ' HA ' ' A' ' 4' ' ' PHE . 42.9 p -116.7 148.5 41.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 110.421 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -117.69 -76.62 0.57 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 110.019 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . 0.969 ' O ' ' CB ' ' A' ' 1' ' ' CYS . 0.1 OUTLIER . . . . . 1 C--O 1.32 4.789 0 O-C-N 124.545 1.153 . . . . 0.0 108.26 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 108.403 -0.962 . . . . 0.0 108.403 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 40.3 52.28 2.84 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . 0.462 ' O ' ' CD1' ' A' ' 3' ' ' PHE . 1.0 OUTLIER -133.36 5.43 3.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 111.003 179.949 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.858 ' HA ' HG22 ' A' ' 9' ' ' THR . 3.4 p90 -54.87 -171.65 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 111.003 179.908 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.509 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' IAM . . . . . 0.532 ' CD2' ' C ' ' A' ' 6' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.761 ' HG1' ' H ' ' A' ' 8' ' ' IYR . 10.5 t -149.39 -150.08 0.33 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.429 1.08 . . . . 0.0 110.372 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' IYR . . . . . 0.761 ' H ' ' HG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.858 HG22 ' HA ' ' A' ' 4' ' ' PHE . 55.6 p -125.87 -177.4 3.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.487 1.117 . . . . 0.0 110.372 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 6.3 t -97.42 -64.68 1.02 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.023 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . 0.441 ' O ' ' SG ' ' A' ' 11' ' ' CYS . 27.0 p . . . . . 1 C--O 1.319 4.755 0 O-C-N 124.472 1.108 . . . . 0.0 108.278 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 108.335 -0.987 . . . . 0.0 108.335 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.507 ' O ' ' O ' ' A' ' 11' ' ' CYS . 5.5 mmtt -139.33 70.15 1.37 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 109.333 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' PHE . . . . . 0.551 ' CG ' ' N ' ' A' ' 4' ' ' PHE . 43.0 p90 -44.43 -47.03 9.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.441 1.088 . . . . 0.0 111.0 -179.933 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.551 ' N ' ' CG ' ' A' ' 3' ' ' PHE . 0.1 OUTLIER 170.93 -161.19 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.416 1.072 . . . . 0.0 110.925 179.947 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.485 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' IAM . . . . . 0.58 ' C ' ' CD1' ' A' ' 6' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.548 HG22 ' CE2' ' A' ' 6' ' ' IAM . 9.0 t -153.8 -151.01 0.35 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 0.0 110.353 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' IYR . . . . . 0.466 ' O ' HG23 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.513 ' OG1' ' CD1' ' A' ' 4' ' ' PHE . 1.6 p -153.04 149.7 28.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.628 1.205 . . . . 0.0 110.325 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -103.4 -86.86 0.43 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 110.021 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' CYS . . . . . 0.507 ' O ' ' O ' ' A' ' 2' ' ' LYS . 26.5 p . . . . . 1 C--O 1.319 4.747 0 O-C-N 124.438 1.086 . . . . 0.0 108.286 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 1.1 t . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 108.281 -1.007 . . . . 0.0 108.281 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 76.3 85.91 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.153 . . . . 0.0 109.317 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' PHE . . . . . 0.86 ' CE1' ' O ' ' A' ' 11' ' ' CYS . 0.1 OUTLIER -79.91 5.19 14.51 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 111.031 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.5 p90 -163.59 166.9 21.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 111.022 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.49 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' IAM . . . . . 0.519 ' C ' ' CD1' ' A' ' 6' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.49 ' N ' ' O ' ' A' ' 5' ' ' DTR . 10.0 t -150.05 -152.61 0.45 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 0.0 110.397 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' IYR . . . . . 0.446 ' N ' ' OG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 13.3 p -74.56 144.36 44.04 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.096 . . . . 0.0 110.357 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' SER . . . . . 0.98 ' O ' ' O ' ' A' ' 11' ' ' CYS . 39.0 t -127.21 -81.24 0.6 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.377 1.048 . . . . 0.0 110.021 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' CYS . . . . . 0.98 ' O ' ' O ' ' A' ' 10' ' ' SER . 0.0 OUTLIER . . . . . 1 C--O 1.32 4.781 0 O-C-N 124.453 1.096 . . . . 0.0 108.318 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 108.315 -0.995 . . . . 0.0 108.315 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 6.2 mmtt -117.37 57.64 0.8 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 109.262 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' PHE . . . . . 0.645 ' CD1' ' N ' ' A' ' 4' ' ' PHE . 12.5 p90 -68.36 -42.21 79.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 111.018 179.946 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.645 ' N ' ' CD1' ' A' ' 3' ' ' PHE . 17.2 p90 -70.63 -169.54 0.33 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.463 1.102 . . . . 0.0 111.027 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.485 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' IAM . . . . . 0.529 ' C ' ' CD2' ' A' ' 6' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.517 HG23 ' N ' ' A' ' 8' ' ' IYR . 15.2 t -155.93 -151.32 0.33 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.592 1.183 . . . . 0.0 110.371 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' IYR . . . . . 0.517 ' N ' HG23 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.417 ' H ' HG23 ' A' ' 9' ' ' THR . 10.1 p -74.14 132.94 42.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 110.404 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 6.1 t -109.47 -66.24 1.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 110.038 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 13.8 t . . . . . 1 C--O 1.319 4.711 0 O-C-N 124.376 1.047 . . . . 0.0 108.258 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.517 ' O ' ' CB ' ' A' ' 2' ' ' LYS . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.38 -0.971 . . . . 0.0 108.38 . . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.517 ' CB ' ' O ' ' A' ' 1' ' ' CYS . 1.4 tptp 88.86 100.27 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.283 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' PHE . . . . . 0.464 ' HB3' ' CD2' ' A' ' 4' ' ' PHE . 0.3 OUTLIER -72.54 -2.3 19.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 111.012 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.464 ' CD2' ' HB3' ' A' ' 3' ' ' PHE . 2.4 p90 -167.31 158.18 11.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 0.0 110.979 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.512 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' IAM . . . . . 0.808 ' CD2' HG22 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.808 HG22 ' CD2' ' A' ' 6' ' ' IAM . 11.5 t -144.83 -152.98 0.45 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.463 1.102 . . . . 0.0 110.303 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' IYR . . . . . 0.422 ' N ' ' OG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 48.8 p -108.46 172.28 6.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 110.405 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.9 t 63.79 117.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 110.022 -179.913 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 1 C--O 1.321 4.827 0 O-C-N 124.436 1.085 . . . . 0.0 108.298 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 108.271 -1.011 . . . . 0.0 108.271 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.447 ' O ' ' N ' ' A' ' 4' ' ' PHE . 5.2 mmtm -106.4 54.11 0.69 Allowed 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.368 1.043 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' PHE . . . . . 0.422 ' CD1' ' O ' ' A' ' 3' ' ' PHE . 1.2 t80 -37.9 -30.0 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 110.979 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.447 ' N ' ' O ' ' A' ' 2' ' ' LYS . 1.4 p90 -129.62 -171.71 2.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 111.02 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.483 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' IAM . . . . . 0.569 ' CE2' HG22 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.569 HG22 ' CE2' ' A' ' 6' ' ' IAM . 10.1 t -152.63 -151.57 0.39 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.57 1.169 . . . . 0.0 110.436 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' IYR . . . . . 0.452 ' N ' ' OG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.417 ' HB ' ' O ' ' A' ' 3' ' ' PHE . 18.8 p -93.06 156.14 17.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 110.497 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' SER . . . . . 0.416 ' O ' ' CB ' ' A' ' 11' ' ' CYS . 1.4 t 179.68 -44.05 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.548 1.155 . . . . 0.0 109.974 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' CYS . . . . . 0.416 ' CB ' ' O ' ' A' ' 10' ' ' SER . 0.1 OUTLIER . . . . . 1 C--O 1.321 4.819 0 O-C-N 124.517 1.135 . . . . 0.0 108.298 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 108.28 -1.007 . . . . 0.0 108.28 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.401 ' HA ' ' NZ ' ' A' ' 2' ' ' LYS . 0.0 OUTLIER -113.68 56.73 0.69 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 109.281 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 3' ' ' PHE . . . . . 0.569 ' CD2' ' N ' ' A' ' 4' ' ' PHE . 0.4 OUTLIER -38.81 -57.49 1.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 111.007 179.881 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.65 ' HA ' HG22 ' A' ' 9' ' ' THR . 0.1 OUTLIER 176.39 -161.27 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.585 1.178 . . . . 0.0 110.983 -179.903 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.508 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' IAM . . . . . 0.652 ' CE2' HG22 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.652 HG22 ' CE2' ' A' ' 6' ' ' IAM . 12.1 t -146.18 -153.0 0.46 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.371 179.924 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' IYR . . . . . 0.425 ' N ' ' OG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.65 HG22 ' HA ' ' A' ' 4' ' ' PHE . 15.4 p -126.2 153.88 44.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 110.313 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -116.32 -68.11 0.94 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 109.984 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 1 C--O 1.32 4.781 0 O-C-N 124.476 1.11 . . . . 0.0 108.308 -179.939 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 108.301 -0.999 . . . . 0.0 108.301 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.422 ' O ' ' CB ' ' A' ' 10' ' ' SER . 6.3 mmtt -134.24 57.19 1.82 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.417 1.073 . . . . 0.0 109.24 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' PHE . . . . . 0.559 ' CG ' ' N ' ' A' ' 4' ' ' PHE . 1.1 t80 -37.82 -78.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 111.077 179.913 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.559 ' N ' ' CG ' ' A' ' 3' ' ' PHE . 0.1 OUTLIER -72.25 -159.15 0.05 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 111.002 179.978 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.47 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' IAM . . . . . 0.548 ' C ' ' CD2' ' A' ' 6' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.47 ' N ' ' O ' ' A' ' 5' ' ' DTR . 10.8 t -162.87 -153.12 0.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.462 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' IYR . . . . . 0.631 ' O ' HG22 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.631 HG22 ' O ' ' A' ' 8' ' ' IYR . 10.1 t 47.46 -144.47 0.33 Allowed 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.495 1.122 . . . . 0.0 110.378 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' SER . . . . . 0.479 ' N ' ' OG1' ' A' ' 9' ' ' THR . 0.3 OUTLIER 179.15 -72.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 110.028 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 1 C--O 1.321 4.835 0 O-C-N 124.509 1.13 . . . . 0.0 108.264 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.452 ' HB2' ' CA ' ' A' ' 11' ' ' CYS . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 108.248 -1.019 . . . . 0.0 108.248 . . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.699 ' N ' ' O ' ' A' ' 11' ' ' CYS . 1.6 mmmt -118.71 59.9 0.81 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.557 1.16 . . . . 0.0 109.286 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' PHE . . . . . 0.701 ' CE2' ' CD2' ' A' ' 4' ' ' PHE . 40.3 p90 -37.81 -46.9 0.97 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 110.981 179.902 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.701 ' CD2' ' CE2' ' A' ' 3' ' ' PHE . 0.1 OUTLIER -75.99 -162.62 0.23 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.491 1.119 . . . . 0.0 110.999 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.489 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' IAM . . . . . 0.57 ' CD2' HG22 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.57 HG22 ' CD2' ' A' ' 6' ' ' IAM . 10.1 t -154.15 -151.66 0.37 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 0.0 110.4 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' IYR . . . . . 0.425 ' CH ' HG23 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 14.1 p -71.77 132.85 45.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 110.445 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' SER . . . . . 0.405 ' O ' ' CB ' ' A' ' 11' ' ' CYS . 3.0 t -158.55 -65.7 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.405 1.066 . . . . 0.0 110.037 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' CYS . . . . . 0.699 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.1 OUTLIER . . . . . 1 C--O 1.32 4.778 0 O-C-N 124.497 1.123 . . . . 0.0 108.271 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.969 ' CB ' ' O ' ' A' ' 11' ' ' CYS . 4.3 m . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.402 ' O ' ' C ' ' A' ' 3' ' ' PHE . 0.6 OUTLIER -148.21 75.57 1.34 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 179.935 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 3' ' ' PHE . . . . . 0.605 ' CD1' ' N ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -37.02 -46.85 0.68 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.59 1.181 . . . . 0.0 111.034 179.952 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.621 ' CD1' ' CG2' ' A' ' 9' ' ' THR . 0.1 OUTLIER 170.92 -160.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.552 1.158 . . . . 0.0 110.998 179.941 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.507 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' IAM . . . . . 0.671 ' CE2' HG22 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.671 HG22 ' CE2' ' A' ' 6' ' ' IAM . 13.1 t -147.33 -153.03 0.46 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.419 1.075 . . . . 0.0 110.392 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' IYR . . . . . 0.436 ' N ' HG23 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.621 ' CG2' ' CD1' ' A' ' 4' ' ' PHE . 42.9 p -116.7 148.5 41.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 110.421 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -117.69 -76.62 0.57 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 110.019 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' CYS . . . . . 0.969 ' O ' ' CB ' ' A' ' 1' ' ' CYS . 0.1 OUTLIER . . . . . 1 C--O 1.32 4.789 0 O-C-N 124.545 1.153 . . . . 0.0 108.26 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 108.403 -0.962 . . . . 0.0 108.403 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 40.3 52.28 2.84 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' PHE . . . . . 0.462 ' CD1' ' O ' ' A' ' 3' ' ' PHE . 1.0 OUTLIER -133.36 5.43 3.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 111.003 179.949 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.694 ' HA ' HG22 ' A' ' 9' ' ' THR . 3.4 p90 -54.87 -171.65 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 111.003 179.908 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.509 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' IAM . . . . . 0.532 ' C ' ' CD2' ' A' ' 6' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.509 ' N ' ' O ' ' A' ' 5' ' ' DTR . 10.5 t -149.39 -150.08 0.33 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.429 1.08 . . . . 0.0 110.372 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' IYR . . . . . 0.448 ' N ' ' OG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.694 HG22 ' HA ' ' A' ' 4' ' ' PHE . 55.6 p -125.87 -177.4 3.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.487 1.117 . . . . 0.0 110.372 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 6.3 t -97.42 -64.68 1.02 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.023 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' CYS . . . . . 0.441 ' O ' ' SG ' ' A' ' 11' ' ' CYS . 27.0 p . . . . . 1 C--O 1.319 4.755 0 O-C-N 124.472 1.108 . . . . 0.0 108.278 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 108.335 -0.987 . . . . 0.0 108.335 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.507 ' O ' ' O ' ' A' ' 11' ' ' CYS . 5.5 mmtt -139.33 70.15 1.37 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.5 1.125 . . . . 0.0 109.333 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . 0.551 ' CG ' ' N ' ' A' ' 4' ' ' PHE . 43.0 p90 -44.43 -47.03 9.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.441 1.088 . . . . 0.0 111.0 -179.933 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.551 ' N ' ' CG ' ' A' ' 3' ' ' PHE . 0.1 OUTLIER 170.93 -161.19 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.416 1.072 . . . . 0.0 110.925 179.947 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.485 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' IAM . . . . . 0.58 ' C ' ' CD1' ' A' ' 6' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.548 HG22 ' CE2' ' A' ' 6' ' ' IAM . 9.0 t -153.8 -151.01 0.35 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 0.0 110.353 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' IYR . . . . . 0.466 ' O ' HG23 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.513 ' OG1' ' CD1' ' A' ' 4' ' ' PHE . 1.6 p -153.04 149.7 28.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.628 1.205 . . . . 0.0 110.325 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -103.4 -86.86 0.43 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 110.021 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . 0.507 ' O ' ' O ' ' A' ' 2' ' ' LYS . 26.5 p . . . . . 1 C--O 1.319 4.747 0 O-C-N 124.438 1.086 . . . . 0.0 108.286 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 1.1 t . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 108.281 -1.007 . . . . 0.0 108.281 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 76.3 85.91 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.544 1.153 . . . . 0.0 109.317 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . 0.86 ' CE1' ' O ' ' A' ' 11' ' ' CYS . 0.1 OUTLIER -79.91 5.19 14.51 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 111.031 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.5 p90 -163.59 166.9 21.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 111.022 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.49 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' IAM . . . . . 0.519 ' C ' ' CD1' ' A' ' 6' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.49 ' N ' ' O ' ' A' ' 5' ' ' DTR . 10.0 t -150.05 -152.61 0.45 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 0.0 110.397 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' IYR . . . . . 0.446 ' N ' ' OG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 13.3 p -74.56 144.36 44.04 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.096 . . . . 0.0 110.357 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . 0.98 ' O ' ' O ' ' A' ' 11' ' ' CYS . 39.0 t -127.21 -81.24 0.6 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.377 1.048 . . . . 0.0 110.021 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . 0.98 ' O ' ' O ' ' A' ' 10' ' ' SER . 0.0 OUTLIER . . . . . 1 C--O 1.32 4.781 0 O-C-N 124.453 1.096 . . . . 0.0 108.318 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 108.315 -0.995 . . . . 0.0 108.315 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 6.2 mmtt -117.37 57.64 0.8 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 109.262 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . 0.645 ' CD1' ' N ' ' A' ' 4' ' ' PHE . 12.5 p90 -68.36 -42.21 79.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 111.018 179.946 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.645 ' N ' ' CD1' ' A' ' 3' ' ' PHE . 17.2 p90 -70.63 -169.54 0.33 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.463 1.102 . . . . 0.0 111.027 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.485 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' IAM . . . . . 0.529 ' C ' ' CD2' ' A' ' 6' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.517 HG23 ' N ' ' A' ' 8' ' ' IYR . 15.2 t -155.93 -151.32 0.33 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.592 1.183 . . . . 0.0 110.371 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' IYR . . . . . 0.517 ' N ' HG23 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.417 ' H ' HG23 ' A' ' 9' ' ' THR . 10.1 p -74.14 132.94 42.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 110.404 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 6.1 t -109.47 -66.24 1.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 110.038 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 13.8 t . . . . . 1 C--O 1.319 4.711 0 O-C-N 124.376 1.047 . . . . 0.0 108.258 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.517 ' O ' ' CB ' ' A' ' 2' ' ' LYS . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.38 -0.971 . . . . 0.0 108.38 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.517 ' CB ' ' O ' ' A' ' 1' ' ' CYS . 1.4 tptp 88.86 100.27 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.283 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . 0.464 ' HB3' ' CD2' ' A' ' 4' ' ' PHE . 0.3 OUTLIER -72.54 -2.3 19.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 111.012 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.464 ' CD2' ' HB3' ' A' ' 3' ' ' PHE . 2.4 p90 -167.31 158.18 11.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 0.0 110.979 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.512 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' IAM . . . . . 0.808 ' CD2' HG22 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.808 HG22 ' CD2' ' A' ' 6' ' ' IAM . 11.5 t -144.83 -152.98 0.45 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.463 1.102 . . . . 0.0 110.303 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' IYR . . . . . 0.422 ' N ' ' OG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 48.8 p -108.46 172.28 6.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 110.405 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.9 t 63.79 117.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.444 1.09 . . . . 0.0 110.022 -179.913 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 1 C--O 1.321 4.827 0 O-C-N 124.436 1.085 . . . . 0.0 108.298 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 108.271 -1.011 . . . . 0.0 108.271 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.447 ' O ' ' N ' ' A' ' 4' ' ' PHE . 5.2 mmtm -106.4 54.11 0.69 Allowed 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.368 1.043 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . 0.422 ' CD1' ' O ' ' A' ' 3' ' ' PHE . 1.2 t80 -37.9 -30.0 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 110.979 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.447 ' N ' ' O ' ' A' ' 2' ' ' LYS . 1.4 p90 -129.62 -171.71 2.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 111.02 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.483 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' IAM . . . . . 0.569 ' CE2' HG22 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.569 HG22 ' CE2' ' A' ' 6' ' ' IAM . 10.1 t -152.63 -151.57 0.39 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.57 1.169 . . . . 0.0 110.436 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' IYR . . . . . 0.452 ' N ' ' OG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.417 ' HB ' ' O ' ' A' ' 3' ' ' PHE . 18.8 p -93.06 156.14 17.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 110.497 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . 0.416 ' O ' ' CB ' ' A' ' 11' ' ' CYS . 1.4 t 179.68 -44.05 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.548 1.155 . . . . 0.0 109.974 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . 0.416 ' CB ' ' O ' ' A' ' 10' ' ' SER . 0.1 OUTLIER . . . . . 1 C--O 1.321 4.819 0 O-C-N 124.517 1.135 . . . . 0.0 108.298 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 108.28 -1.007 . . . . 0.0 108.28 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.401 ' HA ' ' NZ ' ' A' ' 2' ' ' LYS . 0.0 OUTLIER -113.68 56.73 0.69 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.439 1.087 . . . . 0.0 109.281 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . 0.569 ' CD2' ' N ' ' A' ' 4' ' ' PHE . 0.4 OUTLIER -38.81 -57.49 1.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 111.007 179.881 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.65 ' HA ' HG22 ' A' ' 9' ' ' THR . 0.1 OUTLIER 176.39 -161.27 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.585 1.178 . . . . 0.0 110.983 -179.903 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.508 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' IAM . . . . . 0.652 ' CE2' HG22 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.652 HG22 ' CE2' ' A' ' 6' ' ' IAM . 12.1 t -146.18 -153.0 0.46 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.371 179.924 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' IYR . . . . . 0.425 ' N ' ' OG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.65 HG22 ' HA ' ' A' ' 4' ' ' PHE . 15.4 p -126.2 153.88 44.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 110.313 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -116.32 -68.11 0.94 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 109.984 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 1.3 m . . . . . 1 C--O 1.32 4.781 0 O-C-N 124.476 1.11 . . . . 0.0 108.308 -179.939 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 108.301 -0.999 . . . . 0.0 108.301 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.422 ' O ' ' CB ' ' A' ' 10' ' ' SER . 6.3 mmtt -134.24 57.19 1.82 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.417 1.073 . . . . 0.0 109.24 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . 0.559 ' CG ' ' N ' ' A' ' 4' ' ' PHE . 1.1 t80 -37.82 -78.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 111.077 179.913 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.559 ' N ' ' CG ' ' A' ' 3' ' ' PHE . 0.1 OUTLIER -72.25 -159.15 0.05 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 111.002 179.978 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.47 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' IAM . . . . . 0.548 ' C ' ' CD2' ' A' ' 6' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.47 ' N ' ' O ' ' A' ' 5' ' ' DTR . 10.8 t -162.87 -153.12 0.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.462 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' IYR . . . . . 0.631 ' O ' HG22 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.631 HG22 ' O ' ' A' ' 8' ' ' IYR . 10.1 t 47.46 -144.47 0.33 Allowed 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.495 1.122 . . . . 0.0 110.378 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . 0.479 ' N ' ' OG1' ' A' ' 9' ' ' THR . 0.3 OUTLIER 179.15 -72.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 110.028 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 1 C--O 1.321 4.835 0 O-C-N 124.509 1.13 . . . . 0.0 108.264 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.452 ' HB2' ' CA ' ' A' ' 11' ' ' CYS . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 108.248 -1.019 . . . . 0.0 108.248 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.699 ' N ' ' O ' ' A' ' 11' ' ' CYS . 1.6 mmmt -118.71 59.9 0.81 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.557 1.16 . . . . 0.0 109.286 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . 0.701 ' CE2' ' CD2' ' A' ' 4' ' ' PHE . 40.3 p90 -37.81 -46.9 0.97 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 110.981 179.902 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.701 ' CD2' ' CE2' ' A' ' 3' ' ' PHE . 0.1 OUTLIER -75.99 -162.62 0.23 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.491 1.119 . . . . 0.0 110.999 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.489 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' IAM . . . . . 0.57 ' CD2' HG22 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.57 HG22 ' CD2' ' A' ' 6' ' ' IAM . 10.1 t -154.15 -151.66 0.37 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 0.0 110.4 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' IYR . . . . . 0.425 ' CH ' HG23 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 14.1 p -71.77 132.85 45.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 110.445 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . 0.405 ' O ' ' CB ' ' A' ' 11' ' ' CYS . 3.0 t -158.55 -65.7 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.405 1.066 . . . . 0.0 110.037 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . 0.699 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.1 OUTLIER . . . . . 1 C--O 1.32 4.778 0 O-C-N 124.497 1.123 . . . . 0.0 108.271 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.969 ' CB ' ' O ' ' A' ' 11' ' ' CYS . 4.3 m . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 108.301 -1.0 . . . . 0.0 108.301 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.402 ' O ' ' C ' ' A' ' 3' ' ' PHE . 0.6 OUTLIER -148.21 75.57 1.34 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.319 179.935 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . 0.605 ' CD1' ' N ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -37.02 -46.85 0.68 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.59 1.181 . . . . 0.0 111.034 179.952 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.621 ' CD1' ' CG2' ' A' ' 9' ' ' THR . 0.1 OUTLIER 170.92 -160.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.552 1.158 . . . . 0.0 110.998 179.941 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.507 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' IAM . . . . . 0.671 ' CE2' HG22 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.671 HG22 ' CE2' ' A' ' 6' ' ' IAM . 13.1 t -147.33 -153.03 0.46 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.419 1.075 . . . . 0.0 110.392 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' IYR . . . . . 0.436 ' N ' HG23 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.621 ' CG2' ' CD1' ' A' ' 4' ' ' PHE . 42.9 p -116.7 148.5 41.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 110.421 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -117.69 -76.62 0.57 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 110.019 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . 0.969 ' O ' ' CB ' ' A' ' 1' ' ' CYS . 0.1 OUTLIER . . . . . 1 C--O 1.32 4.789 0 O-C-N 124.545 1.153 . . . . 0.0 108.26 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 108.403 -0.962 . . . . 0.0 108.403 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 40.3 52.28 2.84 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.528 1.142 . . . . 0.0 109.287 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . 0.462 ' CD1' ' O ' ' A' ' 3' ' ' PHE . 1.0 OUTLIER -133.36 5.43 3.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 111.003 179.949 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.694 ' HA ' HG22 ' A' ' 9' ' ' THR . 3.4 p90 -54.87 -171.65 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 111.003 179.908 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.509 ' O ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' IAM . . . . . 0.532 ' C ' ' CD2' ' A' ' 6' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.509 ' N ' ' O ' ' A' ' 5' ' ' DTR . 10.5 t -149.39 -150.08 0.33 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.429 1.08 . . . . 0.0 110.372 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' IYR . . . . . 0.448 ' N ' ' OG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.694 HG22 ' HA ' ' A' ' 4' ' ' PHE . 55.6 p -125.87 -177.4 3.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.487 1.117 . . . . 0.0 110.372 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 6.3 t -97.42 -64.68 1.02 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.023 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . 0.441 ' O ' ' SG ' ' A' ' 11' ' ' CYS . 27.0 p . . . . . 1 C--O 1.319 4.755 0 O-C-N 124.472 1.108 . . . . 0.0 108.278 179.983 . . . . . . . . 2 2 . 1 stop_ save_