data_1xy8_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 1xy8 _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 . . . . . . . . . . . . . 1.9 m . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 108.336 -0.987 . . . . 0.0 108.336 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 42.3 mttt 63.64 148.61 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.599 1.187 . . . . 0.0 109.217 179.895 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.799 ' CE1' ' CE2' ' A' ' 9' ' ' PHE . 12.1 m-85 -71.62 -80.47 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 110.972 179.902 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . 0.668 ' CD ' ' HG1' ' A' ' 8' ' ' THR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.434 1.083 . . . . 0.0 110.354 -179.924 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' THR . . . . . 0.668 ' HG1' ' CD ' ' A' ' 5' ' ' GLU . 0.8 OUTLIER . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 110.342 -0.244 . . . . 0.0 110.342 . . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.799 ' CE2' ' CE1' ' A' ' 4' ' ' PHE . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.503 1.127 . . . . 0.0 111.012 -179.922 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.42 ' N ' ' O ' ' A' ' 9' ' ' PHE . 14.9 p . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.046 -0.353 . . . . 0.0 110.046 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.387 1.054 . . . . 0.0 108.287 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.421 ' SG ' ' N ' ' A' ' 12' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 108.348 -0.982 . . . . 0.0 108.348 . . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER 70.31 112.76 0.05 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 0.0 109.32 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.796 ' CE1' ' CD2' ' A' ' 9' ' ' PHE . 19.7 m-85 -66.39 -87.45 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.437 1.086 . . . . 0.0 110.954 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . 0.471 ' CB ' ' O ' ' A' ' 4' ' ' PHE . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 110.351 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.257 0 N-CA-C 110.332 -0.247 . . . . 0.0 110.332 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.796 ' CD2' ' CE1' ' A' ' 4' ' ' PHE . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.12 . . . . 0.0 110.991 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.4 t . . . . . 0 N--CA 1.455 -0.21 0 N-CA-C 109.998 -0.371 . . . . 0.0 109.998 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.421 ' N ' ' SG ' ' A' ' 2' ' ' CYS . 19.6 p . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.446 1.091 . . . . 0.0 108.329 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 12.2 m . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 108.337 -0.986 . . . . 0.0 108.337 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 3.8 ptpt 43.07 91.3 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.577 1.173 . . . . 0.0 109.328 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.798 ' CD1' ' CD2' ' A' ' 9' ' ' PHE . 33.2 m-85 -57.55 -86.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 0.0 111.086 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . 0.684 ' CD ' ' O ' ' A' ' 4' ' ' PHE . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.503 1.127 . . . . 0.0 110.293 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.798 ' CD2' ' CD1' ' A' ' 4' ' ' PHE . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.14 . . . . 0.0 110.985 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.585 ' OG ' ' CD1' ' A' ' 4' ' ' PHE . 3.4 m . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.979 -0.378 . . . . 0.0 109.979 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.3 m . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.412 1.07 . . . . 0.0 108.282 -179.956 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 7.1 m . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 79.46 146.6 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.099 . . . . 0.0 109.337 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.788 ' CE1' ' CE2' ' A' ' 9' ' ' PHE . 10.3 m-85 -74.31 -87.54 0.03 OUTLIER 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.488 1.118 . . . . 0.0 111.025 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . 0.485 ' CB ' ' O ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.556 1.16 . . . . 0.0 110.301 179.924 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 1.4 p . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.334 -0.247 . . . . 0.0 110.334 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.788 ' CE2' ' CE1' ' A' ' 4' ' ' PHE . 0.8 OUTLIER . . . . . 0 C--N 1.326 -0.414 0 O-C-N 124.482 1.114 . . . . 0.0 111.014 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.405 ' N ' ' O ' ' A' ' 9' ' ' PHE . 2.7 p . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.001 -0.37 . . . . 0.0 110.001 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 1.1 m . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.473 1.108 . . . . 0.0 108.186 179.994 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.402 ' O ' ' O ' ' A' ' 3' ' ' LYS . 1.8 m . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 108.344 -0.984 . . . . 0.0 108.344 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . 0.402 ' O ' ' O ' ' A' ' 2' ' ' CYS . 0.2 OUTLIER 56.82 163.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.327 -179.939 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.79 ' CE2' ' CE2' ' A' ' 9' ' ' PHE . 18.8 m-85 -101.26 -87.72 0.38 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.595 1.185 . . . . 0.0 110.958 -179.917 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . 0.713 ' CD ' ' O ' ' A' ' 4' ' ' PHE . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.419 0 O-C-N 124.558 1.162 . . . . 0.0 110.243 -179.938 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 CA-C-O 120.562 0.22 . . . . 0.0 110.421 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.79 ' CE2' ' CE2' ' A' ' 4' ' ' PHE . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.379 1.05 . . . . 0.0 111.06 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.507 ' OG ' ' CD1' ' A' ' 4' ' ' PHE . 1.4 m . . . . . 0 N--CA 1.452 -0.348 0 N-CA-C 109.994 -0.373 . . . . 0.0 109.994 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.581 1.176 . . . . 0.0 108.259 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 108.239 -1.023 . . . . 0.0 108.239 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 9.5 tptt -175.27 48.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.581 1.176 . . . . 0.0 109.266 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.55 ' CE2' ' CZ ' ' A' ' 9' ' ' PHE . 2.2 m-85 -45.11 -32.86 1.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.98 -179.887 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 0.0 110.299 179.85 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 7.9 p . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.309 -0.256 . . . . 0.0 110.309 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.55 ' CZ ' ' CE2' ' A' ' 4' ' ' PHE . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.143 . . . . 0.0 110.992 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.028 -0.36 . . . . 0.0 110.028 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 11.6 p . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 108.342 179.93 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.444 ' O ' ' CB ' ' A' ' 3' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.365 0 N-CA-C 108.373 -0.973 . . . . 0.0 108.373 . . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . 0.444 ' CB ' ' O ' ' A' ' 2' ' ' CYS . 0.1 OUTLIER 84.1 117.34 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.416 1.073 . . . . 0.0 109.312 179.947 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.808 ' CZ ' ' CZ ' ' A' ' 9' ' ' PHE . 27.8 m-85 -74.66 -87.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.458 1.099 . . . . 0.0 111.012 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . 0.772 ' CD ' ' O ' ' A' ' 4' ' ' PHE . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.474 1.109 . . . . 0.0 110.308 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.444 -0.206 . . . . 0.0 110.444 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.808 ' CZ ' ' CZ ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.576 1.173 . . . . 0.0 110.912 -179.867 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.6 ' OG ' ' CE1' ' A' ' 4' ' ' PHE . 3.5 m . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 110.039 -0.356 . . . . 0.0 110.039 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.432 ' N ' ' SG ' ' A' ' 2' ' ' CYS . 31.4 p . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 108.366 179.938 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 108.256 -1.016 . . . . 0.0 108.256 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 11.3 mptt 68.17 110.47 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.09 . . . . 0.0 109.36 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.785 ' CZ ' ' CE2' ' A' ' 9' ' ' PHE . 15.5 m-85 -58.04 -87.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.916 -179.883 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . 0.453 ' CB ' ' O ' ' A' ' 4' ' ' PHE . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.57 1.169 . . . . 0.0 110.206 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.414 -0.217 . . . . 0.0 110.414 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.785 ' CE2' ' CZ ' ' A' ' 4' ' ' PHE . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.975 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.442 ' N ' ' O ' ' A' ' 9' ' ' PHE . 10.1 t . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.985 -0.376 . . . . 0.0 109.985 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 16.4 p . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.13 . . . . 0.0 108.319 179.976 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 1.4 m . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 108.201 -1.037 . . . . 0.0 108.201 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 5.2 ptpt 170.6 44.6 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.338 -179.931 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.571 ' CE1' ' HB3' ' A' ' 11' ' ' SER . 3.2 m-85 -67.27 -71.27 0.21 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.466 1.104 . . . . 0.0 110.95 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . 0.4 ' O ' ' O ' ' A' ' 8' ' ' THR . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 110.352 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' THR . . . . . 0.403 ' C ' ' O ' ' A' ' 4' ' ' PHE . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.235 0 N-CA-C 110.352 -0.24 . . . . 0.0 110.352 . . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.491 1.119 . . . . 0.0 111.048 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.571 ' HB3' ' CE1' ' A' ' 4' ' ' PHE . 4.2 p . . . . . 0 N--CA 1.455 -0.221 0 N-CA-C 110.002 -0.37 . . . . 0.0 110.002 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 88.8 m . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.138 . . . . 0.0 108.299 -179.947 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.418 ' CA ' ' HB3' ' A' ' 12' ' ' CYS . 0.1 OUTLIER . . . . . 0 N--CA 1.455 -0.216 0 N-CA-C 108.219 -1.03 . . . . 0.0 108.219 . . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . 0.407 ' CB ' ' O ' ' A' ' 2' ' ' CYS . 13.0 mttt 170.53 45.31 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.254 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -51.17 -27.59 9.1 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.44 1.087 . . . . 0.0 111.005 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.275 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.364 -0.235 . . . . 0.0 110.364 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.327 -0.4 0 O-C-N 124.429 1.08 . . . . 0.0 111.043 179.936 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 m . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.999 -0.371 . . . . 0.0 109.999 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.418 ' HB3' ' CA ' ' A' ' 2' ' ' CYS . 1.8 p . . . . . 0 C--N 1.324 -0.536 0 O-C-N 124.567 1.167 . . . . 0.0 108.36 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 25.1 m-85 . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.579 0.228 . . . . 0.0 110.909 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 1.9 m -93.12 -93.97 0.16 Allowed 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.533 1.145 . . . . 0.0 108.336 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 42.3 mttt 63.64 148.61 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.599 1.187 . . . . 0.0 109.217 179.895 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.799 ' CE1' ' CE2' ' A' ' 9' ' ' PHE . 12.1 m-85 -71.62 -80.47 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 110.972 179.902 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 1.014 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.0 OUTLIER 162.8 168.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.434 1.083 . . . . 0.0 110.354 -179.924 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . 0.687 ' CK2' ' OE1' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.668 ' HG1' ' CD ' ' A' ' 5' ' ' GLU . 0.8 OUTLIER -73.99 -172.72 1.4 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.415 1.072 . . . . 0.0 110.342 -179.941 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.799 ' CE2' ' CE1' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -139.77 31.54 2.04 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.503 1.127 . . . . 0.0 111.012 -179.922 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' HHK . . . . . 1.014 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.42 ' N ' ' O ' ' A' ' 9' ' ' PHE . 14.9 p -64.62 99.02 0.29 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.509 1.131 . . . . 0.0 110.046 179.914 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.387 1.054 . . . . 0.0 108.287 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 24.5 m-85 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.552 0.215 . . . . 0.0 110.964 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.421 ' SG ' ' N ' ' A' ' 12' ' ' CYS . 0.9 OUTLIER -72.68 -84.93 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.454 1.096 . . . . 0.0 108.348 179.931 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER 70.31 112.76 0.05 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 0.0 109.32 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.796 ' CE1' ' CD2' ' A' ' 9' ' ' PHE . 19.7 m-85 -66.39 -87.45 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.437 1.086 . . . . 0.0 110.954 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 1.006 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 1.0 OUTLIER 163.02 -170.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 110.351 179.968 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.419 ' HB ' ' CZ ' ' A' ' 10' ' ' HHK . 0.9 OUTLIER -71.52 169.69 14.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 110.332 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.796 ' CD2' ' CE1' ' A' ' 4' ' ' PHE . 0.2 OUTLIER -144.65 31.98 1.17 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.12 . . . . 0.0 110.991 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' HHK . . . . . 1.006 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.4 t 61.48 141.04 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.629 1.206 . . . . 0.0 109.998 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.421 ' N ' ' SG ' ' A' ' 2' ' ' CYS . 19.6 p . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.446 1.091 . . . . 0.0 108.329 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 52.9 m-85 . . . . . 0 N--CA 1.455 -0.208 0 CA-C-O 120.559 0.219 . . . . 0.0 110.933 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 12.2 m -74.87 -34.85 62.3 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 108.337 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 3.8 ptpt 43.07 91.3 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.577 1.173 . . . . 0.0 109.328 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.798 ' CD1' ' CD2' ' A' ' 9' ' ' PHE . 33.2 m-85 -57.55 -86.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 0.0 111.086 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 1.01 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.2 OUTLIER 163.6 176.11 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.503 1.127 . . . . 0.0 110.293 179.979 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . 0.474 ' CD1' HG23 ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.474 HG23 ' CD1' ' A' ' 7' ' ' IAM . 0.8 OUTLIER -79.53 163.78 24.42 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.429 1.081 . . . . 0.0 110.377 179.995 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.798 ' CD2' ' CD1' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -140.89 31.33 1.81 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.14 . . . . 0.0 110.985 -179.993 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' HHK . . . . . 1.01 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.585 ' OG ' ' CD1' ' A' ' 4' ' ' PHE . 3.4 m 56.23 -174.8 0.06 Allowed 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.363 1.039 . . . . 0.0 109.979 -179.946 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.3 m . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.412 1.07 . . . . 0.0 108.282 -179.956 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 16.7 m-85 . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.494 0.188 . . . . 0.0 111.077 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 7.1 m -79.04 -88.37 0.06 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 0.0 108.297 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 79.46 146.6 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.099 . . . . 0.0 109.337 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.788 ' CE1' ' CE2' ' A' ' 9' ' ' PHE . 10.3 m-85 -74.31 -87.54 0.03 OUTLIER 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.488 1.118 . . . . 0.0 111.025 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 1.015 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.0 OUTLIER 162.22 -178.25 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.556 1.16 . . . . 0.0 110.301 179.924 . . . . . . . . 3 3 . 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 . . . . . 0.441 ' CB ' ' CZ ' ' A' ' 10' ' ' HHK . 1.4 p -64.48 -177.3 0.29 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 110.334 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.788 ' CE2' ' CE1' ' A' ' 4' ' ' PHE . 0.8 OUTLIER -137.19 31.53 2.65 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.482 1.114 . . . . 0.0 111.014 179.977 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' HHK . . . . . 1.015 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.405 ' N ' ' O ' ' A' ' 9' ' ' PHE . 2.7 p -72.44 127.03 31.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 110.001 -179.936 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 1.1 m . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.473 1.108 . . . . 0.0 108.186 179.994 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 1.4 m-85 . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.483 0.182 . . . . 0.0 111.067 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.402 ' O ' ' O ' ' A' ' 3' ' ' LYS . 1.8 m -87.59 -39.27 15.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 108.344 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.402 ' O ' ' O ' ' A' ' 2' ' ' CYS . 0.2 OUTLIER 56.82 163.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.327 -179.939 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.79 ' CE2' ' CE2' ' A' ' 9' ' ' PHE . 18.8 m-85 -101.26 -87.72 0.38 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.595 1.185 . . . . 0.0 110.958 -179.917 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 1.013 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.2 OUTLIER 164.06 179.7 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.558 1.162 . . . . 0.0 110.243 -179.938 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . 0.507 ' CD1' HG22 ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.507 HG22 ' CD1' ' A' ' 7' ' ' IAM . 0.8 OUTLIER -82.19 157.33 24.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.421 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.79 ' CE2' ' CE2' ' A' ' 4' ' ' PHE . 0.4 OUTLIER -136.77 31.73 2.75 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.379 1.05 . . . . 0.0 111.06 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' HHK . . . . . 1.013 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.507 ' OG ' ' CD1' ' A' ' 4' ' ' PHE . 1.4 m 75.32 118.83 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 109.994 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.581 1.176 . . . . 0.0 108.259 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 7.2 m-85 . . . . . 0 N--CA 1.452 -0.354 0 CA-C-O 120.44 0.162 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -142.87 -75.2 0.27 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.582 1.176 . . . . 0.0 108.239 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 9.5 tptt -175.27 48.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.581 1.176 . . . . 0.0 109.266 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.55 ' CE2' ' CZ ' ' A' ' 9' ' ' PHE . 2.2 m-85 -45.11 -32.86 1.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.98 -179.887 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 1.006 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.0 OUTLIER 76.01 -178.19 0.14 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 0.0 110.299 179.85 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . 0.482 ' CE1' ' CG2' ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.482 ' CG2' ' CE1' ' A' ' 7' ' ' IAM . 7.9 p -54.89 -167.52 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.565 1.166 . . . . 0.0 110.309 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.55 ' CZ ' ' CE2' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -153.98 34.02 0.43 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.143 . . . . 0.0 110.992 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' HHK . . . . . 1.006 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 61.04 144.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 110.028 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 11.6 p . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 108.342 179.93 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 51.5 m-85 . . . . . 0 N--CA 1.452 -0.358 0 CA-C-O 120.456 0.17 . . . . 0.0 111.046 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.444 ' O ' ' CB ' ' A' ' 3' ' ' LYS . 0.5 OUTLIER -89.76 -86.97 0.18 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 108.373 179.974 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.444 ' CB ' ' O ' ' A' ' 2' ' ' CYS . 0.1 OUTLIER 84.1 117.34 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.416 1.073 . . . . 0.0 109.312 179.947 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.808 ' CZ ' ' CZ ' ' A' ' 9' ' ' PHE . 27.8 m-85 -74.66 -87.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.458 1.099 . . . . 0.0 111.012 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 1.011 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.3 OUTLIER 165.36 -174.39 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.474 1.109 . . . . 0.0 110.308 -179.947 . . . . . . . . 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 . . . . . . . . . . . . . 1.0 OUTLIER -60.64 -171.48 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.475 1.109 . . . . 0.0 110.444 179.921 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.808 ' CZ ' ' CZ ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -148.68 30.35 0.82 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.576 1.173 . . . . 0.0 110.912 -179.867 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' HHK . . . . . 1.011 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.6 ' OG ' ' CE1' ' A' ' 4' ' ' PHE . 3.5 m -81.6 150.79 27.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.573 1.171 . . . . 0.0 110.039 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.432 ' N ' ' SG ' ' A' ' 2' ' ' CYS . 31.4 p . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 108.366 179.938 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 51.3 m-85 . . . . . 0 N--CA 1.453 -0.279 0 CA-C-O 120.502 0.191 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -81.74 -89.71 0.07 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.58 1.175 . . . . 0.0 108.256 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 11.3 mptt 68.17 110.47 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.09 . . . . 0.0 109.36 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.785 ' CZ ' ' CE2' ' A' ' 9' ' ' PHE . 15.5 m-85 -58.04 -87.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.916 -179.883 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 1.013 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.4 OUTLIER 163.17 175.64 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.57 1.169 . . . . 0.0 110.206 -179.979 . . . . . . . . 3 3 . 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 . . . . . 0.471 ' HB ' ' CZ ' ' A' ' 10' ' ' HHK . 0.1 OUTLIER -93.96 172.54 8.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 110.414 179.907 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.785 ' CE2' ' CZ ' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -143.03 35.06 1.36 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.975 -179.962 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' HHK . . . . . 1.013 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.442 ' N ' ' O ' ' A' ' 9' ' ' PHE . 10.1 t -63.43 138.75 58.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 109.985 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 16.4 p . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.13 . . . . 0.0 108.319 179.976 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 13.3 p90 . . . . . 0 N--CA 1.452 -0.339 0 CA-C-O 120.547 0.213 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 1.4 m -108.04 -97.21 0.37 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.447 1.092 . . . . 0.0 108.201 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 5.2 ptpt 170.6 44.6 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.338 -179.931 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.571 ' CE1' ' HB3' ' A' ' 11' ' ' SER . 3.2 m-85 -67.27 -71.27 0.21 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.466 1.104 . . . . 0.0 110.95 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 1.013 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.3 OUTLIER 69.85 163.73 0.25 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 110.352 -179.961 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . 0.418 ' CD1' ' C ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . 0.547 ' CD1' ' OG1' ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.547 ' OG1' ' CD1' ' A' ' 7' ' ' IAM . 0.3 OUTLIER -89.42 179.79 6.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 110.352 -179.949 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -174.4 33.33 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.491 1.119 . . . . 0.0 111.048 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' HHK . . . . . 1.013 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.571 ' HB3' ' CE1' ' A' ' 4' ' ' PHE . 4.2 p -44.72 115.53 0.89 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.522 1.139 . . . . 0.0 110.002 -179.92 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 88.8 m . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.138 . . . . 0.0 108.299 -179.947 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 12.1 p90 . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.492 0.187 . . . . 0.0 110.937 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.418 ' CA ' ' HB3' ' A' ' 12' ' ' CYS . 0.1 OUTLIER -108.63 -86.39 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.563 1.164 . . . . 0.0 108.219 -179.965 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.407 ' CB ' ' O ' ' A' ' 2' ' ' CYS . 13.0 mttt 170.53 45.31 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.254 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -51.17 -27.59 9.1 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.44 1.087 . . . . 0.0 111.005 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 1.012 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.6 OUTLIER 56.67 161.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.275 179.957 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . 0.415 ' CD1' ' C ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -89.19 -174.27 4.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 110.364 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.496 ' O ' ' C ' ' A' ' 10' ' ' HHK . 0.2 OUTLIER -165.31 35.06 0.06 Allowed 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.429 1.08 . . . . 0.0 111.043 179.936 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' HHK . . . . . 1.012 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.403 ' O ' ' O ' ' A' ' 10' ' ' HHK . 3.0 m 56.16 108.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 109.999 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.418 ' HB3' ' CA ' ' A' ' 2' ' ' CYS . 1.8 p . . . . . 0 C--N 1.324 -0.536 0 O-C-N 124.567 1.167 . . . . 0.0 108.36 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 1.9 m . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 108.336 -0.987 . . . . 0.0 108.336 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 42.3 mttt 63.64 148.61 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.599 1.187 . . . . 0.0 109.217 179.895 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.799 ' CE1' ' CE2' ' A' ' 9' ' ' PHE . 12.1 m-85 -71.62 -80.47 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 110.972 179.902 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 5' ' ' GLU . . . . . 0.572 ' OE1' ' OG1' ' A' ' 8' ' ' THR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.434 1.083 . . . . 0.0 110.354 -179.924 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.572 ' OG1' ' OE1' ' A' ' 5' ' ' GLU . 0.8 OUTLIER . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 110.342 -0.244 . . . . 0.0 110.342 . . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.799 ' CE2' ' CE1' ' A' ' 4' ' ' PHE . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.503 1.127 . . . . 0.0 111.012 -179.922 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 9' ' ' PHE . 14.9 p . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.046 -0.353 . . . . 0.0 110.046 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.387 1.054 . . . . 0.0 108.287 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 2' ' ' CYS . . . . . 0.421 ' SG ' ' N ' ' A' ' 12' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 108.348 -0.982 . . . . 0.0 108.348 . . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER 70.31 112.76 0.05 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 0.0 109.32 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.796 ' CE1' ' CD2' ' A' ' 9' ' ' PHE . 19.7 m-85 -66.39 -87.45 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.437 1.086 . . . . 0.0 110.954 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 5' ' ' GLU . . . . . 0.471 ' CB ' ' O ' ' A' ' 4' ' ' PHE . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 110.351 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.257 0 N-CA-C 110.332 -0.247 . . . . 0.0 110.332 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.796 ' CD2' ' CE1' ' A' ' 4' ' ' PHE . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.12 . . . . 0.0 110.991 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.4 t . . . . . 0 N--CA 1.455 -0.21 0 N-CA-C 109.998 -0.371 . . . . 0.0 109.998 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.421 ' N ' ' SG ' ' A' ' 2' ' ' CYS . 19.6 p . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.446 1.091 . . . . 0.0 108.329 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 12.2 m . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 108.337 -0.986 . . . . 0.0 108.337 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 3.8 ptpt 43.07 91.3 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.577 1.173 . . . . 0.0 109.328 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.798 ' CD1' ' CD2' ' A' ' 9' ' ' PHE . 33.2 m-85 -57.55 -86.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 0.0 111.086 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 5' ' ' GLU . . . . . 0.684 ' CD ' ' O ' ' A' ' 4' ' ' PHE . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.503 1.127 . . . . 0.0 110.293 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.798 ' CD2' ' CD1' ' A' ' 4' ' ' PHE . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.14 . . . . 0.0 110.985 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.522 ' OG ' ' CD1' ' A' ' 4' ' ' PHE . 3.4 m . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.979 -0.378 . . . . 0.0 109.979 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.3 m . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.412 1.07 . . . . 0.0 108.282 -179.956 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 7.1 m . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 79.46 146.6 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.099 . . . . 0.0 109.337 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.788 ' CE1' ' CE2' ' A' ' 9' ' ' PHE . 10.3 m-85 -74.31 -87.54 0.03 OUTLIER 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.488 1.118 . . . . 0.0 111.025 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 5' ' ' GLU . . . . . 0.485 ' CB ' ' O ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.556 1.16 . . . . 0.0 110.301 179.924 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 1.4 p . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.334 -0.247 . . . . 0.0 110.334 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.788 ' CE2' ' CE1' ' A' ' 4' ' ' PHE . 0.8 OUTLIER . . . . . 0 C--N 1.326 -0.414 0 O-C-N 124.482 1.114 . . . . 0.0 111.014 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.455 ' N ' ' O ' ' A' ' 9' ' ' PHE . 2.7 p . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.001 -0.37 . . . . 0.0 110.001 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 1.1 m . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.473 1.108 . . . . 0.0 108.186 179.994 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 2' ' ' CYS . . . . . 0.402 ' O ' ' O ' ' A' ' 3' ' ' LYS . 1.8 m . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 108.344 -0.984 . . . . 0.0 108.344 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' LYS . . . . . 0.402 ' O ' ' O ' ' A' ' 2' ' ' CYS . 0.2 OUTLIER 56.82 163.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.327 -179.939 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.79 ' CE2' ' CE2' ' A' ' 9' ' ' PHE . 18.8 m-85 -101.26 -87.72 0.38 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.595 1.185 . . . . 0.0 110.958 -179.917 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 5' ' ' GLU . . . . . 0.713 ' CD ' ' O ' ' A' ' 4' ' ' PHE . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.419 0 O-C-N 124.558 1.162 . . . . 0.0 110.243 -179.938 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 CA-C-O 120.562 0.22 . . . . 0.0 110.421 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.79 ' CE2' ' CE2' ' A' ' 4' ' ' PHE . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.379 1.05 . . . . 0.0 111.06 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.507 ' OG ' ' CD1' ' A' ' 4' ' ' PHE . 1.4 m . . . . . 0 N--CA 1.452 -0.348 0 N-CA-C 109.994 -0.373 . . . . 0.0 109.994 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.581 1.176 . . . . 0.0 108.259 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 108.239 -1.023 . . . . 0.0 108.239 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 9.5 tptt -175.27 48.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.581 1.176 . . . . 0.0 109.266 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.55 ' CE2' ' CZ ' ' A' ' 9' ' ' PHE . 2.2 m-85 -45.11 -32.86 1.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.98 -179.887 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 0.0 110.299 179.85 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 7.9 p . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.309 -0.256 . . . . 0.0 110.309 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.55 ' CZ ' ' CE2' ' A' ' 4' ' ' PHE . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.143 . . . . 0.0 110.992 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.028 -0.36 . . . . 0.0 110.028 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 11.6 p . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 108.342 179.93 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 2' ' ' CYS . . . . . 0.444 ' O ' ' CB ' ' A' ' 3' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.365 0 N-CA-C 108.373 -0.973 . . . . 0.0 108.373 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 3' ' ' LYS . . . . . 0.444 ' CB ' ' O ' ' A' ' 2' ' ' CYS . 0.1 OUTLIER 84.1 117.34 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.416 1.073 . . . . 0.0 109.312 179.947 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.808 ' CZ ' ' CZ ' ' A' ' 9' ' ' PHE . 27.8 m-85 -74.66 -87.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.458 1.099 . . . . 0.0 111.012 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 5' ' ' GLU . . . . . 0.772 ' CD ' ' O ' ' A' ' 4' ' ' PHE . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.474 1.109 . . . . 0.0 110.308 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.444 -0.206 . . . . 0.0 110.444 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.808 ' CZ ' ' CZ ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.576 1.173 . . . . 0.0 110.912 -179.867 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.6 ' OG ' ' CE1' ' A' ' 4' ' ' PHE . 3.5 m . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 110.039 -0.356 . . . . 0.0 110.039 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.432 ' N ' ' SG ' ' A' ' 2' ' ' CYS . 31.4 p . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 108.366 179.938 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 108.256 -1.016 . . . . 0.0 108.256 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 11.3 mptt 68.17 110.47 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.09 . . . . 0.0 109.36 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.785 ' CZ ' ' CE2' ' A' ' 9' ' ' PHE . 15.5 m-85 -58.04 -87.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.916 -179.883 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 5' ' ' GLU . . . . . 0.453 ' CB ' ' O ' ' A' ' 4' ' ' PHE . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.57 1.169 . . . . 0.0 110.206 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.414 -0.217 . . . . 0.0 110.414 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.785 ' CE2' ' CZ ' ' A' ' 4' ' ' PHE . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.975 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.442 ' N ' ' O ' ' A' ' 9' ' ' PHE . 10.1 t . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.985 -0.376 . . . . 0.0 109.985 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 16.4 p . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.13 . . . . 0.0 108.319 179.976 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 1.4 m . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 108.201 -1.037 . . . . 0.0 108.201 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 5.2 ptpt 170.6 44.6 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.338 -179.931 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.569 ' CE1' ' HB3' ' A' ' 11' ' ' SER . 3.2 m-85 -67.27 -71.27 0.21 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.466 1.104 . . . . 0.0 110.95 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 5' ' ' GLU . . . . . 0.4 ' O ' ' O ' ' A' ' 8' ' ' THR . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 110.352 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.403 ' C ' ' O ' ' A' ' 4' ' ' PHE . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.235 0 N-CA-C 110.352 -0.24 . . . . 0.0 110.352 . . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.491 1.119 . . . . 0.0 111.048 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.569 ' HB3' ' CE1' ' A' ' 4' ' ' PHE . 4.2 p . . . . . 0 N--CA 1.455 -0.221 0 N-CA-C 110.002 -0.37 . . . . 0.0 110.002 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 88.8 m . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.138 . . . . 0.0 108.299 -179.947 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 2' ' ' CYS . . . . . 0.417 ' CA ' ' HB3' ' A' ' 12' ' ' CYS . 0.1 OUTLIER . . . . . 0 N--CA 1.455 -0.216 0 N-CA-C 108.219 -1.03 . . . . 0.0 108.219 . . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 3' ' ' LYS . . . . . 0.407 ' CB ' ' O ' ' A' ' 2' ' ' CYS . 13.0 mttt 170.53 45.31 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.254 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -51.17 -27.59 9.1 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.44 1.087 . . . . 0.0 111.005 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.275 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.364 -0.235 . . . . 0.0 110.364 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.327 -0.4 0 O-C-N 124.429 1.08 . . . . 0.0 111.043 179.936 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 m . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.999 -0.371 . . . . 0.0 109.999 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.417 ' HB3' ' CA ' ' A' ' 2' ' ' CYS . 1.8 p . . . . . 0 C--N 1.324 -0.536 0 O-C-N 124.567 1.167 . . . . 0.0 108.36 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 25.1 m-85 . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.579 0.228 . . . . 0.0 110.909 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 1.9 m -93.12 -93.97 0.16 Allowed 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.533 1.145 . . . . 0.0 108.336 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 42.3 mttt 63.64 148.61 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.599 1.187 . . . . 0.0 109.217 179.895 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.799 ' CE1' ' CE2' ' A' ' 9' ' ' PHE . 12.1 m-85 -71.62 -80.47 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 110.972 179.902 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 1.014 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.0 OUTLIER 162.8 168.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.434 1.083 . . . . 0.0 110.354 -179.924 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.812 ' HD1' HG23 ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.812 HG23 ' HD1' ' A' ' 7' ' ' IAM . 0.8 OUTLIER -73.99 -172.72 1.4 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.415 1.072 . . . . 0.0 110.342 -179.941 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.799 ' CE2' ' CE1' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -139.77 31.54 2.04 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.503 1.127 . . . . 0.0 111.012 -179.922 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 10' ' ' HHK . . . . . 1.014 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.42 ' N ' ' O ' ' A' ' 9' ' ' PHE . 14.9 p -64.62 99.02 0.29 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.509 1.131 . . . . 0.0 110.046 179.914 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.387 1.054 . . . . 0.0 108.287 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 24.5 m-85 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.552 0.215 . . . . 0.0 110.964 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.421 ' SG ' ' N ' ' A' ' 12' ' ' CYS . 0.9 OUTLIER -72.68 -84.93 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.454 1.096 . . . . 0.0 108.348 179.931 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER 70.31 112.76 0.05 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 0.0 109.32 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.796 ' CE1' ' CD2' ' A' ' 9' ' ' PHE . 19.7 m-85 -66.39 -87.45 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.437 1.086 . . . . 0.0 110.954 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 1.006 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 1.0 OUTLIER 163.02 -170.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 110.351 179.968 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.442 ' CD2' HG23 ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.442 HG23 ' CD2' ' A' ' 7' ' ' IAM . 0.9 OUTLIER -71.52 169.69 14.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 110.332 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.796 ' CD2' ' CE1' ' A' ' 4' ' ' PHE . 0.2 OUTLIER -144.65 31.98 1.17 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.12 . . . . 0.0 110.991 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 10' ' ' HHK . . . . . 1.006 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.4 t 61.48 141.04 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.629 1.206 . . . . 0.0 109.998 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.421 ' N ' ' SG ' ' A' ' 2' ' ' CYS . 19.6 p . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.446 1.091 . . . . 0.0 108.329 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 52.9 m-85 . . . . . 0 N--CA 1.455 -0.208 0 CA-C-O 120.559 0.219 . . . . 0.0 110.933 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 12.2 m -74.87 -34.85 62.3 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 108.337 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 3.8 ptpt 43.07 91.3 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.577 1.173 . . . . 0.0 109.328 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.798 ' CD1' ' CD2' ' A' ' 9' ' ' PHE . 33.2 m-85 -57.55 -86.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 0.0 111.086 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 1.01 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.2 OUTLIER 163.6 176.11 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.503 1.127 . . . . 0.0 110.293 179.979 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.54 ' CD1' HG23 ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.54 HG23 ' CD1' ' A' ' 7' ' ' IAM . 0.8 OUTLIER -79.53 163.78 24.42 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.429 1.081 . . . . 0.0 110.377 179.995 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.798 ' CD2' ' CD1' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -140.89 31.33 1.81 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.14 . . . . 0.0 110.985 -179.993 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 10' ' ' HHK . . . . . 1.01 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.522 ' OG ' ' CD1' ' A' ' 4' ' ' PHE . 3.4 m 56.23 -174.8 0.06 Allowed 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.363 1.039 . . . . 0.0 109.979 -179.946 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.3 m . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.412 1.07 . . . . 0.0 108.282 -179.956 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 16.7 m-85 . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.494 0.188 . . . . 0.0 111.077 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 7.1 m -79.04 -88.37 0.06 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 0.0 108.297 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 79.46 146.6 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.099 . . . . 0.0 109.337 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.788 ' CE1' ' CE2' ' A' ' 9' ' ' PHE . 10.3 m-85 -74.31 -87.54 0.03 OUTLIER 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.488 1.118 . . . . 0.0 111.025 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 1.015 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.0 OUTLIER 162.22 -178.25 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.556 1.16 . . . . 0.0 110.301 179.924 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.779 ' HD1' HG23 ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.779 HG23 ' HD1' ' A' ' 7' ' ' IAM . 1.4 p -64.48 -177.3 0.29 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 110.334 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.788 ' CE2' ' CE1' ' A' ' 4' ' ' PHE . 0.8 OUTLIER -137.19 31.53 2.65 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.482 1.114 . . . . 0.0 111.014 179.977 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 10' ' ' HHK . . . . . 1.015 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.405 ' N ' ' O ' ' A' ' 9' ' ' PHE . 2.7 p -72.44 127.03 31.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 110.001 -179.936 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 1.1 m . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.473 1.108 . . . . 0.0 108.186 179.994 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 1.4 m-85 . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.483 0.182 . . . . 0.0 111.067 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.402 ' O ' ' O ' ' A' ' 3' ' ' LYS . 1.8 m -87.59 -39.27 15.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 108.344 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.402 ' O ' ' O ' ' A' ' 2' ' ' CYS . 0.2 OUTLIER 56.82 163.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.327 -179.939 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.79 ' CE2' ' CE2' ' A' ' 9' ' ' PHE . 18.8 m-85 -101.26 -87.72 0.38 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.595 1.185 . . . . 0.0 110.958 -179.917 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 1.013 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.2 OUTLIER 164.06 179.7 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.558 1.162 . . . . 0.0 110.243 -179.938 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.524 ' CD1' HG23 ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.524 HG23 ' CD1' ' A' ' 7' ' ' IAM . 0.8 OUTLIER -82.19 157.33 24.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.421 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.79 ' CE2' ' CE2' ' A' ' 4' ' ' PHE . 0.4 OUTLIER -136.77 31.73 2.75 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.379 1.05 . . . . 0.0 111.06 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 10' ' ' HHK . . . . . 1.013 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.507 ' OG ' ' CD1' ' A' ' 4' ' ' PHE . 1.4 m 75.32 118.83 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 109.994 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.581 1.176 . . . . 0.0 108.259 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 7.2 m-85 . . . . . 0 N--CA 1.452 -0.354 0 CA-C-O 120.44 0.162 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -142.87 -75.2 0.27 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.582 1.176 . . . . 0.0 108.239 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 9.5 tptt -175.27 48.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.581 1.176 . . . . 0.0 109.266 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.55 ' CE2' ' CZ ' ' A' ' 9' ' ' PHE . 2.2 m-85 -45.11 -32.86 1.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.98 -179.887 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 1.006 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.0 OUTLIER 76.01 -178.19 0.14 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 0.0 110.299 179.85 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.916 ' CE1' HG23 ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.916 HG23 ' CE1' ' A' ' 7' ' ' IAM . 7.9 p -54.89 -167.52 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.565 1.166 . . . . 0.0 110.309 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.55 ' CZ ' ' CE2' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -153.98 34.02 0.43 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.143 . . . . 0.0 110.992 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 10' ' ' HHK . . . . . 1.006 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 61.04 144.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 110.028 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 11.6 p . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 108.342 179.93 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 51.5 m-85 . . . . . 0 N--CA 1.452 -0.358 0 CA-C-O 120.456 0.17 . . . . 0.0 111.046 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.444 ' O ' ' CB ' ' A' ' 3' ' ' LYS . 0.5 OUTLIER -89.76 -86.97 0.18 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 108.373 179.974 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.444 ' CB ' ' O ' ' A' ' 2' ' ' CYS . 0.1 OUTLIER 84.1 117.34 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.416 1.073 . . . . 0.0 109.312 179.947 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.808 ' CZ ' ' CZ ' ' A' ' 9' ' ' PHE . 27.8 m-85 -74.66 -87.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.458 1.099 . . . . 0.0 111.012 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 1.011 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.3 OUTLIER 165.36 -174.39 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.474 1.109 . . . . 0.0 110.308 -179.947 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.514 ' CD2' HG23 ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.514 HG23 ' CD2' ' A' ' 7' ' ' IAM . 1.0 OUTLIER -60.64 -171.48 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.475 1.109 . . . . 0.0 110.444 179.921 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.808 ' CZ ' ' CZ ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -148.68 30.35 0.82 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.576 1.173 . . . . 0.0 110.912 -179.867 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 10' ' ' HHK . . . . . 1.011 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.6 ' OG ' ' CE1' ' A' ' 4' ' ' PHE . 3.5 m -81.6 150.79 27.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.573 1.171 . . . . 0.0 110.039 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.432 ' N ' ' SG ' ' A' ' 2' ' ' CYS . 31.4 p . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 108.366 179.938 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 51.3 m-85 . . . . . 0 N--CA 1.453 -0.279 0 CA-C-O 120.502 0.191 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -81.74 -89.71 0.07 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.58 1.175 . . . . 0.0 108.256 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 11.3 mptt 68.17 110.47 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.09 . . . . 0.0 109.36 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.785 ' CZ ' ' CE2' ' A' ' 9' ' ' PHE . 15.5 m-85 -58.04 -87.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.916 -179.883 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 1.013 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.4 OUTLIER 163.17 175.64 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.57 1.169 . . . . 0.0 110.206 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.655 ' HN2' ' CD2' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.486 ' CB ' ' HZ3' ' A' ' 10' ' ' HHK . 0.1 OUTLIER -93.96 172.54 8.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 110.414 179.907 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.785 ' CE2' ' CZ ' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -143.03 35.06 1.36 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.975 -179.962 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 10' ' ' HHK . . . . . 1.013 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.442 ' N ' ' O ' ' A' ' 9' ' ' PHE . 10.1 t -63.43 138.75 58.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 109.985 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 16.4 p . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.13 . . . . 0.0 108.319 179.976 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 13.3 p90 . . . . . 0 N--CA 1.452 -0.339 0 CA-C-O 120.547 0.213 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 1.4 m -108.04 -97.21 0.37 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.447 1.092 . . . . 0.0 108.201 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 5.2 ptpt 170.6 44.6 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.338 -179.931 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.569 ' CE1' ' HB3' ' A' ' 11' ' ' SER . 3.2 m-85 -67.27 -71.27 0.21 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.466 1.104 . . . . 0.0 110.95 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 1.013 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.3 OUTLIER 69.85 163.73 0.25 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 110.352 -179.961 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 6' ' ' DTR . . . . . 0.418 ' CD1' ' C ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.559 ' HD1' HG23 ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.559 HG23 ' HD1' ' A' ' 7' ' ' IAM . 0.3 OUTLIER -89.42 179.79 6.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 110.352 -179.949 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -174.4 33.33 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.491 1.119 . . . . 0.0 111.048 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' HHK . . . . . 1.013 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.569 ' HB3' ' CE1' ' A' ' 4' ' ' PHE . 4.2 p -44.72 115.53 0.89 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.522 1.139 . . . . 0.0 110.002 -179.92 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 88.8 m . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.138 . . . . 0.0 108.299 -179.947 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 12.1 p90 . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.492 0.187 . . . . 0.0 110.937 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.417 ' CA ' ' HB3' ' A' ' 12' ' ' CYS . 0.1 OUTLIER -108.63 -86.39 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.563 1.164 . . . . 0.0 108.219 -179.965 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.407 ' CB ' ' O ' ' A' ' 2' ' ' CYS . 13.0 mttt 170.53 45.31 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.254 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -51.17 -27.59 9.1 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.44 1.087 . . . . 0.0 111.005 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 1.012 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.6 OUTLIER 56.67 161.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.275 179.957 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 6' ' ' DTR . . . . . 0.415 ' CD1' ' C ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.523 ' CE1' HG23 ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.523 HG23 ' CE1' ' A' ' 7' ' ' IAM . 0.0 OUTLIER -89.19 -174.27 4.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 110.364 179.961 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.496 ' O ' ' C ' ' A' ' 10' ' ' HHK . 0.2 OUTLIER -165.31 35.06 0.06 Allowed 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.429 1.08 . . . . 0.0 111.043 179.936 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 10' ' ' HHK . . . . . 1.012 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.403 ' O ' ' O ' ' A' ' 10' ' ' HHK . 3.0 m 56.16 108.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 109.999 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.417 ' HB3' ' CA ' ' A' ' 2' ' ' CYS . 1.8 p . . . . . 0 C--N 1.324 -0.536 0 O-C-N 124.567 1.167 . . . . 0.0 108.36 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 1.9 m . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 108.336 -0.987 . . . . 0.0 108.336 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 42.3 mttt 63.64 148.61 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.599 1.187 . . . . 0.0 109.217 179.895 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.799 ' CE1' ' CE2' ' A' ' 9' ' ' PHE . 12.1 m-85 -71.62 -80.47 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 110.972 179.902 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . 0.572 ' OE1' ' OG1' ' A' ' 8' ' ' THR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.434 1.083 . . . . 0.0 110.354 -179.924 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.572 ' OG1' ' OE1' ' A' ' 5' ' ' GLU . 0.8 OUTLIER . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 110.342 -0.244 . . . . 0.0 110.342 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.799 ' CE2' ' CE1' ' A' ' 4' ' ' PHE . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.503 1.127 . . . . 0.0 111.012 -179.922 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 9' ' ' PHE . 14.9 p . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.046 -0.353 . . . . 0.0 110.046 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.387 1.054 . . . . 0.0 108.287 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . 0.421 ' SG ' ' N ' ' A' ' 12' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 108.348 -0.982 . . . . 0.0 108.348 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER 70.31 112.76 0.05 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 0.0 109.32 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.796 ' CE1' ' CD2' ' A' ' 9' ' ' PHE . 19.7 m-85 -66.39 -87.45 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.437 1.086 . . . . 0.0 110.954 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . 0.471 ' CB ' ' O ' ' A' ' 4' ' ' PHE . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 110.351 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.257 0 N-CA-C 110.332 -0.247 . . . . 0.0 110.332 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.796 ' CD2' ' CE1' ' A' ' 4' ' ' PHE . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.12 . . . . 0.0 110.991 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.4 t . . . . . 0 N--CA 1.455 -0.21 0 N-CA-C 109.998 -0.371 . . . . 0.0 109.998 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.421 ' N ' ' SG ' ' A' ' 2' ' ' CYS . 19.6 p . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.446 1.091 . . . . 0.0 108.329 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 12.2 m . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 108.337 -0.986 . . . . 0.0 108.337 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 3.8 ptpt 43.07 91.3 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.577 1.173 . . . . 0.0 109.328 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.798 ' CD1' ' CD2' ' A' ' 9' ' ' PHE . 33.2 m-85 -57.55 -86.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 0.0 111.086 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . 0.684 ' CD ' ' O ' ' A' ' 4' ' ' PHE . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.503 1.127 . . . . 0.0 110.293 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.798 ' CD2' ' CD1' ' A' ' 4' ' ' PHE . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.14 . . . . 0.0 110.985 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.522 ' OG ' ' CD1' ' A' ' 4' ' ' PHE . 3.4 m . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.979 -0.378 . . . . 0.0 109.979 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.3 m . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.412 1.07 . . . . 0.0 108.282 -179.956 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 7.1 m . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 79.46 146.6 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.099 . . . . 0.0 109.337 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.788 ' CE1' ' CE2' ' A' ' 9' ' ' PHE . 10.3 m-85 -74.31 -87.54 0.03 OUTLIER 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.488 1.118 . . . . 0.0 111.025 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . 0.485 ' CB ' ' O ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.556 1.16 . . . . 0.0 110.301 179.924 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 1.4 p . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.334 -0.247 . . . . 0.0 110.334 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.788 ' CE2' ' CE1' ' A' ' 4' ' ' PHE . 0.8 OUTLIER . . . . . 0 C--N 1.326 -0.414 0 O-C-N 124.482 1.114 . . . . 0.0 111.014 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.455 ' N ' ' O ' ' A' ' 9' ' ' PHE . 2.7 p . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.001 -0.37 . . . . 0.0 110.001 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 1.1 m . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.473 1.108 . . . . 0.0 108.186 179.994 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . 0.402 ' O ' ' O ' ' A' ' 3' ' ' LYS . 1.8 m . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 108.344 -0.984 . . . . 0.0 108.344 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . 0.402 ' O ' ' O ' ' A' ' 2' ' ' CYS . 0.2 OUTLIER 56.82 163.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.327 -179.939 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.79 ' CE2' ' CE2' ' A' ' 9' ' ' PHE . 18.8 m-85 -101.26 -87.72 0.38 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.595 1.185 . . . . 0.0 110.958 -179.917 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . 0.713 ' CD ' ' O ' ' A' ' 4' ' ' PHE . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.419 0 O-C-N 124.558 1.162 . . . . 0.0 110.243 -179.938 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 CA-C-O 120.562 0.22 . . . . 0.0 110.421 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.79 ' CE2' ' CE2' ' A' ' 4' ' ' PHE . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.379 1.05 . . . . 0.0 111.06 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.507 ' OG ' ' CD1' ' A' ' 4' ' ' PHE . 1.4 m . . . . . 0 N--CA 1.452 -0.348 0 N-CA-C 109.994 -0.373 . . . . 0.0 109.994 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.581 1.176 . . . . 0.0 108.259 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 108.239 -1.023 . . . . 0.0 108.239 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 9.5 tptt -175.27 48.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.581 1.176 . . . . 0.0 109.266 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.55 ' CE2' ' CZ ' ' A' ' 9' ' ' PHE . 2.2 m-85 -45.11 -32.86 1.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.98 -179.887 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 0.0 110.299 179.85 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 7.9 p . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.309 -0.256 . . . . 0.0 110.309 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.55 ' CZ ' ' CE2' ' A' ' 4' ' ' PHE . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.143 . . . . 0.0 110.992 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.028 -0.36 . . . . 0.0 110.028 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 11.6 p . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 108.342 179.93 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . 0.444 ' O ' ' CB ' ' A' ' 3' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.365 0 N-CA-C 108.373 -0.973 . . . . 0.0 108.373 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . 0.444 ' CB ' ' O ' ' A' ' 2' ' ' CYS . 0.1 OUTLIER 84.1 117.34 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.416 1.073 . . . . 0.0 109.312 179.947 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.808 ' CZ ' ' CZ ' ' A' ' 9' ' ' PHE . 27.8 m-85 -74.66 -87.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.458 1.099 . . . . 0.0 111.012 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . 0.772 ' CD ' ' O ' ' A' ' 4' ' ' PHE . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.474 1.109 . . . . 0.0 110.308 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.444 -0.206 . . . . 0.0 110.444 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.808 ' CZ ' ' CZ ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.576 1.173 . . . . 0.0 110.912 -179.867 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.6 ' OG ' ' CE1' ' A' ' 4' ' ' PHE . 3.5 m . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 110.039 -0.356 . . . . 0.0 110.039 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.432 ' N ' ' SG ' ' A' ' 2' ' ' CYS . 31.4 p . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 108.366 179.938 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 108.256 -1.016 . . . . 0.0 108.256 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 11.3 mptt 68.17 110.47 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.09 . . . . 0.0 109.36 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.785 ' CZ ' ' CE2' ' A' ' 9' ' ' PHE . 15.5 m-85 -58.04 -87.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.916 -179.883 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . 0.453 ' CB ' ' O ' ' A' ' 4' ' ' PHE . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.57 1.169 . . . . 0.0 110.206 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.414 -0.217 . . . . 0.0 110.414 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.785 ' CE2' ' CZ ' ' A' ' 4' ' ' PHE . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.975 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.442 ' N ' ' O ' ' A' ' 9' ' ' PHE . 10.1 t . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.985 -0.376 . . . . 0.0 109.985 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 16.4 p . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.13 . . . . 0.0 108.319 179.976 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 1.4 m . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 108.201 -1.037 . . . . 0.0 108.201 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 5.2 ptpt 170.6 44.6 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.338 -179.931 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.569 ' CE1' ' HB3' ' A' ' 11' ' ' SER . 3.2 m-85 -67.27 -71.27 0.21 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.466 1.104 . . . . 0.0 110.95 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . 0.4 ' O ' ' O ' ' A' ' 8' ' ' THR . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 110.352 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.403 ' C ' ' O ' ' A' ' 4' ' ' PHE . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.235 0 N-CA-C 110.352 -0.24 . . . . 0.0 110.352 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.491 1.119 . . . . 0.0 111.048 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.569 ' HB3' ' CE1' ' A' ' 4' ' ' PHE . 4.2 p . . . . . 0 N--CA 1.455 -0.221 0 N-CA-C 110.002 -0.37 . . . . 0.0 110.002 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 88.8 m . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.138 . . . . 0.0 108.299 -179.947 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . 0.417 ' CA ' ' HB3' ' A' ' 12' ' ' CYS . 0.1 OUTLIER . . . . . 0 N--CA 1.455 -0.216 0 N-CA-C 108.219 -1.03 . . . . 0.0 108.219 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . 0.407 ' CB ' ' O ' ' A' ' 2' ' ' CYS . 13.0 mttt 170.53 45.31 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.254 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -51.17 -27.59 9.1 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.44 1.087 . . . . 0.0 111.005 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.275 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.364 -0.235 . . . . 0.0 110.364 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.327 -0.4 0 O-C-N 124.429 1.08 . . . . 0.0 111.043 179.936 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 m . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.999 -0.371 . . . . 0.0 109.999 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.417 ' HB3' ' CA ' ' A' ' 2' ' ' CYS . 1.8 p . . . . . 0 C--N 1.324 -0.536 0 O-C-N 124.567 1.167 . . . . 0.0 108.36 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 25.1 m-85 . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.579 0.228 . . . . 0.0 110.909 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 1.9 m -93.12 -93.97 0.16 Allowed 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.533 1.145 . . . . 0.0 108.336 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 42.3 mttt 63.64 148.61 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.599 1.187 . . . . 0.0 109.217 179.895 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.799 ' CE1' ' CE2' ' A' ' 9' ' ' PHE . 12.1 m-85 -71.62 -80.47 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 110.972 179.902 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 1.014 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.0 OUTLIER 162.8 168.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.434 1.083 . . . . 0.0 110.354 -179.924 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.812 ' HD1' HG23 ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.812 HG23 ' HD1' ' A' ' 7' ' ' IAM . 0.8 OUTLIER -73.99 -172.72 1.4 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.415 1.072 . . . . 0.0 110.342 -179.941 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.799 ' CE2' ' CE1' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -139.77 31.54 2.04 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.503 1.127 . . . . 0.0 111.012 -179.922 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' HHK . . . . . 1.014 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.42 ' N ' ' O ' ' A' ' 9' ' ' PHE . 14.9 p -64.62 99.02 0.29 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.509 1.131 . . . . 0.0 110.046 179.914 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.387 1.054 . . . . 0.0 108.287 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 24.5 m-85 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.552 0.215 . . . . 0.0 110.964 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.421 ' SG ' ' N ' ' A' ' 12' ' ' CYS . 0.9 OUTLIER -72.68 -84.93 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.454 1.096 . . . . 0.0 108.348 179.931 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER 70.31 112.76 0.05 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 0.0 109.32 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.796 ' CE1' ' CD2' ' A' ' 9' ' ' PHE . 19.7 m-85 -66.39 -87.45 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.437 1.086 . . . . 0.0 110.954 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 1.006 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 1.0 OUTLIER 163.02 -170.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 110.351 179.968 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.442 ' CD2' HG23 ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.442 HG23 ' CD2' ' A' ' 7' ' ' IAM . 0.9 OUTLIER -71.52 169.69 14.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 110.332 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.796 ' CD2' ' CE1' ' A' ' 4' ' ' PHE . 0.2 OUTLIER -144.65 31.98 1.17 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.12 . . . . 0.0 110.991 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' HHK . . . . . 1.006 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.4 t 61.48 141.04 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.629 1.206 . . . . 0.0 109.998 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.421 ' N ' ' SG ' ' A' ' 2' ' ' CYS . 19.6 p . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.446 1.091 . . . . 0.0 108.329 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 52.9 m-85 . . . . . 0 N--CA 1.455 -0.208 0 CA-C-O 120.559 0.219 . . . . 0.0 110.933 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 12.2 m -74.87 -34.85 62.3 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 108.337 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 3.8 ptpt 43.07 91.3 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.577 1.173 . . . . 0.0 109.328 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.798 ' CD1' ' CD2' ' A' ' 9' ' ' PHE . 33.2 m-85 -57.55 -86.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.128 . . . . 0.0 111.086 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 1.01 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.2 OUTLIER 163.6 176.11 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.503 1.127 . . . . 0.0 110.293 179.979 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.54 ' CD1' HG23 ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.54 HG23 ' CD1' ' A' ' 7' ' ' IAM . 0.8 OUTLIER -79.53 163.78 24.42 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.429 1.081 . . . . 0.0 110.377 179.995 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.798 ' CD2' ' CD1' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -140.89 31.33 1.81 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.14 . . . . 0.0 110.985 -179.993 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' HHK . . . . . 1.01 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.522 ' OG ' ' CD1' ' A' ' 4' ' ' PHE . 3.4 m 56.23 -174.8 0.06 Allowed 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.363 1.039 . . . . 0.0 109.979 -179.946 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.3 m . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.412 1.07 . . . . 0.0 108.282 -179.956 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 16.7 m-85 . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.494 0.188 . . . . 0.0 111.077 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 7.1 m -79.04 -88.37 0.06 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 0.0 108.297 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 79.46 146.6 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.099 . . . . 0.0 109.337 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.788 ' CE1' ' CE2' ' A' ' 9' ' ' PHE . 10.3 m-85 -74.31 -87.54 0.03 OUTLIER 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.488 1.118 . . . . 0.0 111.025 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 1.015 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.0 OUTLIER 162.22 -178.25 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.556 1.16 . . . . 0.0 110.301 179.924 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.779 ' HD1' HG23 ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.779 HG23 ' HD1' ' A' ' 7' ' ' IAM . 1.4 p -64.48 -177.3 0.29 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 110.334 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.788 ' CE2' ' CE1' ' A' ' 4' ' ' PHE . 0.8 OUTLIER -137.19 31.53 2.65 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.482 1.114 . . . . 0.0 111.014 179.977 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' HHK . . . . . 1.015 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.405 ' N ' ' O ' ' A' ' 9' ' ' PHE . 2.7 p -72.44 127.03 31.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 110.001 -179.936 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 1.1 m . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.473 1.108 . . . . 0.0 108.186 179.994 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 1.4 m-85 . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.483 0.182 . . . . 0.0 111.067 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.402 ' O ' ' O ' ' A' ' 3' ' ' LYS . 1.8 m -87.59 -39.27 15.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 108.344 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.402 ' O ' ' O ' ' A' ' 2' ' ' CYS . 0.2 OUTLIER 56.82 163.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.327 -179.939 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.79 ' CE2' ' CE2' ' A' ' 9' ' ' PHE . 18.8 m-85 -101.26 -87.72 0.38 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.595 1.185 . . . . 0.0 110.958 -179.917 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 1.013 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.2 OUTLIER 164.06 179.7 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.558 1.162 . . . . 0.0 110.243 -179.938 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.524 ' CD1' HG23 ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.524 HG23 ' CD1' ' A' ' 7' ' ' IAM . 0.8 OUTLIER -82.19 157.33 24.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.421 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.79 ' CE2' ' CE2' ' A' ' 4' ' ' PHE . 0.4 OUTLIER -136.77 31.73 2.75 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.379 1.05 . . . . 0.0 111.06 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' HHK . . . . . 1.013 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.507 ' OG ' ' CD1' ' A' ' 4' ' ' PHE . 1.4 m 75.32 118.83 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 109.994 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.581 1.176 . . . . 0.0 108.259 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 7.2 m-85 . . . . . 0 N--CA 1.452 -0.354 0 CA-C-O 120.44 0.162 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -142.87 -75.2 0.27 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.582 1.176 . . . . 0.0 108.239 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 9.5 tptt -175.27 48.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.581 1.176 . . . . 0.0 109.266 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.55 ' CE2' ' CZ ' ' A' ' 9' ' ' PHE . 2.2 m-85 -45.11 -32.86 1.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 110.98 -179.887 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 1.006 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.0 OUTLIER 76.01 -178.19 0.14 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 0.0 110.299 179.85 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.916 ' CE1' HG23 ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.916 HG23 ' CE1' ' A' ' 7' ' ' IAM . 7.9 p -54.89 -167.52 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.565 1.166 . . . . 0.0 110.309 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.55 ' CZ ' ' CE2' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -153.98 34.02 0.43 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.143 . . . . 0.0 110.992 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' HHK . . . . . 1.006 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 61.04 144.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.532 1.145 . . . . 0.0 110.028 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 11.6 p . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 108.342 179.93 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 51.5 m-85 . . . . . 0 N--CA 1.452 -0.358 0 CA-C-O 120.456 0.17 . . . . 0.0 111.046 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.444 ' O ' ' CB ' ' A' ' 3' ' ' LYS . 0.5 OUTLIER -89.76 -86.97 0.18 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 108.373 179.974 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.444 ' CB ' ' O ' ' A' ' 2' ' ' CYS . 0.1 OUTLIER 84.1 117.34 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.416 1.073 . . . . 0.0 109.312 179.947 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.808 ' CZ ' ' CZ ' ' A' ' 9' ' ' PHE . 27.8 m-85 -74.66 -87.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.458 1.099 . . . . 0.0 111.012 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 1.011 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.3 OUTLIER 165.36 -174.39 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.474 1.109 . . . . 0.0 110.308 -179.947 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.514 ' CD2' HG23 ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.514 HG23 ' CD2' ' A' ' 7' ' ' IAM . 1.0 OUTLIER -60.64 -171.48 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.475 1.109 . . . . 0.0 110.444 179.921 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.808 ' CZ ' ' CZ ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -148.68 30.35 0.82 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.576 1.173 . . . . 0.0 110.912 -179.867 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' HHK . . . . . 1.011 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.6 ' OG ' ' CE1' ' A' ' 4' ' ' PHE . 3.5 m -81.6 150.79 27.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.573 1.171 . . . . 0.0 110.039 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.432 ' N ' ' SG ' ' A' ' 2' ' ' CYS . 31.4 p . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 108.366 179.938 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 51.3 m-85 . . . . . 0 N--CA 1.453 -0.279 0 CA-C-O 120.502 0.191 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -81.74 -89.71 0.07 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.58 1.175 . . . . 0.0 108.256 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 11.3 mptt 68.17 110.47 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.09 . . . . 0.0 109.36 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.785 ' CZ ' ' CE2' ' A' ' 9' ' ' PHE . 15.5 m-85 -58.04 -87.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.916 -179.883 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 1.013 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.4 OUTLIER 163.17 175.64 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.57 1.169 . . . . 0.0 110.206 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.655 ' HN2' ' CD2' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.486 ' CB ' ' HZ3' ' A' ' 10' ' ' HHK . 0.1 OUTLIER -93.96 172.54 8.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 110.414 179.907 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.785 ' CE2' ' CZ ' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -143.03 35.06 1.36 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.975 -179.962 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' HHK . . . . . 1.013 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.442 ' N ' ' O ' ' A' ' 9' ' ' PHE . 10.1 t -63.43 138.75 58.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 109.985 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 16.4 p . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.13 . . . . 0.0 108.319 179.976 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 13.3 p90 . . . . . 0 N--CA 1.452 -0.339 0 CA-C-O 120.547 0.213 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 1.4 m -108.04 -97.21 0.37 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.447 1.092 . . . . 0.0 108.201 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 5.2 ptpt 170.6 44.6 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.338 -179.931 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.569 ' CE1' ' HB3' ' A' ' 11' ' ' SER . 3.2 m-85 -67.27 -71.27 0.21 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.466 1.104 . . . . 0.0 110.95 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 1.013 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.3 OUTLIER 69.85 163.73 0.25 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 110.352 -179.961 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . 0.418 ' CD1' ' C ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.559 ' HD1' HG23 ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.559 HG23 ' HD1' ' A' ' 7' ' ' IAM . 0.3 OUTLIER -89.42 179.79 6.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 110.352 -179.949 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -174.4 33.33 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.491 1.119 . . . . 0.0 111.048 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' HHK . . . . . 1.013 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.569 ' HB3' ' CE1' ' A' ' 4' ' ' PHE . 4.2 p -44.72 115.53 0.89 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.522 1.139 . . . . 0.0 110.002 -179.92 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 88.8 m . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.138 . . . . 0.0 108.299 -179.947 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 12.1 p90 . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.492 0.187 . . . . 0.0 110.937 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.417 ' CA ' ' HB3' ' A' ' 12' ' ' CYS . 0.1 OUTLIER -108.63 -86.39 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.563 1.164 . . . . 0.0 108.219 -179.965 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.407 ' CB ' ' O ' ' A' ' 2' ' ' CYS . 13.0 mttt 170.53 45.31 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.254 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 1.5 m-85 -51.17 -27.59 9.1 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.44 1.087 . . . . 0.0 111.005 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 1.012 ' CD ' ' NH ' ' A' ' 10' ' ' HHK . 0.6 OUTLIER 56.67 161.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 110.275 179.957 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . 0.415 ' CD1' ' C ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.523 ' CE1' HG23 ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.523 HG23 ' CE1' ' A' ' 7' ' ' IAM . 0.0 OUTLIER -89.19 -174.27 4.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 110.364 179.961 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.496 ' O ' ' C ' ' A' ' 10' ' ' HHK . 0.2 OUTLIER -165.31 35.06 0.06 Allowed 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.429 1.08 . . . . 0.0 111.043 179.936 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' HHK . . . . . 1.012 ' NH ' ' CD ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.403 ' O ' ' O ' ' A' ' 10' ' ' HHK . 3.0 m 56.16 108.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 109.999 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.417 ' HB3' ' CA ' ' A' ' 2' ' ' CYS . 1.8 p . . . . . 0 C--N 1.324 -0.536 0 O-C-N 124.567 1.167 . . . . 0.0 108.36 179.96 . . . . . . . . 1 1 . 1 stop_ save_