data_1xy6_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 1xy6 _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 . . . . . . . . . . . . . 95.1 m . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 108.316 -0.994 . . . . 0.0 108.316 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.91 129.2 37.4 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.422 1.076 . . . . 0.0 109.347 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 7.8 t80 51.96 81.13 0.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.631 1.207 . . . . 0.0 110.992 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . 1.308 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 6.6 pt-20 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 0.0 110.296 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' THR . . . . . 0.535 HG21 ' CD1' ' A' ' 9' ' ' PHE . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.33 -0.248 . . . . 0.0 110.33 . . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.535 ' CD1' HG21 ' A' ' 8' ' ' THR . 7.6 p90 -38.87 96.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.413 1.071 . . . . 0.0 110.926 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 1.308 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 8.9 pttm -152.16 154.07 35.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 109.328 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.967 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 108.377 -0.971 . . . . 0.0 108.377 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . 0.444 ' O ' ' CB ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER 179.11 113.59 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.43 1.081 . . . . 0.0 109.333 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.444 ' CB ' ' O ' ' A' ' 3' ' ' LYS . 0.1 OUTLIER 72.16 94.43 0.08 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.092 . . . . 0.0 111.085 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . 1.18 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 5.1 pt-20 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 0.0 110.291 -179.897 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 9' ' ' PHE . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.375 -0.232 . . . . 0.0 110.375 . . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.401 ' C ' ' O ' ' A' ' 8' ' ' THR . 4.0 t80 -37.49 100.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.578 1.174 . . . . 0.0 110.959 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 1.18 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 0.8 OUTLIER -142.28 112.21 6.89 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.293 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.406 ' C ' ' O ' ' A' ' 10' ' ' LYS . 11.7 p . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.406 1.066 . . . . 0.0 109.987 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 34.9 m . . . . . 0 N--CA 1.454 -0.228 0 N-CA-C 108.26 -1.015 . . . . 0.0 108.26 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . 0.577 ' O ' ' CD2' ' A' ' 4' ' ' PHE . 2.3 mmpt? 70.4 50.29 0.4 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 -179.931 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.577 ' CD2' ' O ' ' A' ' 3' ' ' LYS . 0.5 OUTLIER 162.97 99.43 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.088 . . . . 0.0 110.929 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . 1.047 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 6.5 pt-20 . . . . . 0 C--N 1.324 -0.539 0 O-C-N 124.459 1.099 . . . . 0.0 110.357 179.916 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' THR . . . . . 0.507 HG21 ' CG ' ' A' ' 9' ' ' PHE . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.457 -0.201 . . . . 0.0 110.457 . . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.507 ' CG ' HG21 ' A' ' 8' ' ' THR . 1.7 p90 -37.05 107.09 0.05 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 110.962 -179.94 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 1.047 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 0.2 OUTLIER -150.61 85.85 1.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.156 . . . . 0.0 109.28 179.998 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.967 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.403 ' C ' ' CB ' ' A' ' 11' ' ' SER . 2.4 p . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 108.339 -0.986 . . . . 0.0 108.339 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.96 162.06 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 109.283 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.6 t80 64.77 89.93 0.09 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.439 1.087 . . . . 0.0 111.028 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . 1.098 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 7.0 pt-20 . . . . . 0 C--N 1.327 -0.398 0 O-C-N 124.402 1.064 . . . . 0.0 110.28 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' THR . . . . . 0.479 ' CG2' ' N ' ' A' ' 9' ' ' PHE . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 110.385 -0.228 . . . . 0.0 110.385 . . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.479 ' N ' ' CG2' ' A' ' 8' ' ' THR . 46.6 m-85 -45.27 97.88 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.386 0 O-C-N 124.444 1.09 . . . . 0.0 110.945 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 1.098 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 0.8 OUTLIER -161.91 102.27 1.15 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.481 1.113 . . . . 0.0 109.212 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.403 ' CB ' ' C ' ' A' ' 2' ' ' CYS . 1.3 t . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.6 1.188 . . . . 0.0 110.01 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.355 0 N-CA-C 108.319 -0.993 . . . . 0.0 108.319 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . 0.564 ' HG3' ' CE2' ' A' ' 9' ' ' PHE . 38.0 mmtm -79.83 -171.12 2.72 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.504 1.127 . . . . 0.0 109.27 -179.931 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 8.7 m-85 54.45 82.82 0.09 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.46 1.1 . . . . 0.0 110.98 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . 1.233 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 4.3 mt-10 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 110.28 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' THR . . . . . 0.485 ' CG2' ' N ' ' A' ' 9' ' ' PHE . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.564 ' CE2' ' HG3' ' A' ' 3' ' ' LYS . 0.9 OUTLIER -67.51 90.21 0.25 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 111.029 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 1.233 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 9.5 pttp -138.8 150.18 45.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 109.339 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 12.7 p . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.436 1.085 . . . . 0.0 110.035 179.974 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . 0.597 ' O ' ' CZ ' ' A' ' 4' ' ' PHE . 1.3 m . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 108.354 -0.98 . . . . 0.0 108.354 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . 0.568 ' C ' ' CD1' ' A' ' 4' ' ' PHE . 3.1 mtpt 58.33 164.38 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.109 . . . . 0.0 109.229 179.907 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.597 ' CZ ' ' O ' ' A' ' 2' ' ' CYS . 11.0 p90 40.6 74.36 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.441 1.088 . . . . 0.0 110.912 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . 1.332 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 2.7 mt-10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.599 1.187 . . . . 0.0 110.286 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.406 -0.22 . . . . 0.0 110.406 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 15.8 m-85 -65.86 74.8 0.07 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 111.082 179.893 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 1.332 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 1.0 OUTLIER -111.23 125.01 53.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 -179.913 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 69.1 p . . . . . 0 C--N 1.323 -0.56 0 O-C-N 124.541 1.151 . . . . 0.0 110.012 179.938 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 2.8 p . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 108.211 -1.033 . . . . 0.0 108.211 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . 0.566 ' HG3' ' CD1' ' A' ' 9' ' ' PHE . 0.0 OUTLIER 41.57 46.45 3.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.538 1.149 . . . . 0.0 109.335 -179.948 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.529 ' CD2' ' O ' ' A' ' 3' ' ' LYS . 0.2 OUTLIER 166.47 97.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.107 . . . . 0.0 111.053 -179.94 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . 1.049 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 9.6 pt-20 . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.462 1.101 . . . . 0.0 110.309 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' THR . . . . . 0.499 ' CG2' ' N ' ' A' ' 9' ' ' PHE . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.406 -0.22 . . . . 0.0 110.406 . . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.602 ' CD1' ' C ' ' A' ' 9' ' ' PHE . 0.1 OUTLIER -49.4 90.76 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.452 1.095 . . . . 0.0 110.998 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 1.049 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 0.1 OUTLIER -166.39 85.02 0.3 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.571 1.17 . . . . 0.0 109.256 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 109.975 179.926 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 99.2 m . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 108.237 -1.023 . . . . 0.0 108.237 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . 0.411 ' HD3' ' N ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER 62.33 139.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.361 1.038 . . . . 0.0 109.186 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.411 ' N ' ' HD3' ' A' ' 3' ' ' LYS . 1.8 m-30 56.31 84.08 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.954 179.94 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . 1.256 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 8.1 mt-10 . . . . . 0 C--N 1.326 -0.425 0 O-C-N 124.52 1.137 . . . . 0.0 110.289 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' THR . . . . . 0.447 ' O ' ' N ' ' A' ' 10' ' ' LYS . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.4 -0.222 . . . . 0.0 110.4 . . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.534 ' O ' ' CG ' ' A' ' 9' ' ' PHE . 19.9 t80 -61.39 79.55 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.481 1.113 . . . . 0.0 111.049 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 1.256 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 17.6 pttm -114.84 120.93 41.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.401 1.063 . . . . 0.0 109.249 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 85.6 p . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.568 1.167 . . . . 0.0 110.051 179.902 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.365 0 N-CA-C 108.325 -0.991 . . . . 0.0 108.325 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . 0.473 ' O ' ' CE ' ' A' ' 3' ' ' LYS . 0.0 OUTLIER -129.07 157.63 41.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 0.0 109.34 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 41.4 t80 57.89 84.83 0.09 Allowed 'General case' 0 C--N 1.323 -0.574 0 O-C-N 124.527 1.142 . . . . 0.0 111.008 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . 1.123 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 16.0 pt-20 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.488 1.118 . . . . 0.0 110.272 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' THR . . . . . 0.455 ' CG2' ' N ' ' A' ' 9' ' ' PHE . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 CA-C-O 120.545 0.212 . . . . 0.0 110.471 . . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.49 ' N ' ' CD1' ' A' ' 9' ' ' PHE . 5.1 m-30 -46.05 103.34 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.404 1.065 . . . . 0.0 110.996 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 1.123 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 0.0 OUTLIER -159.55 105.87 1.67 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.554 1.159 . . . . 0.0 109.329 -179.971 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 t . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.57 1.169 . . . . 0.0 109.914 179.998 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 108.355 -0.979 . . . . 0.0 108.355 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 77.99 154.76 0.15 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.392 1.057 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 30.2 m-85 61.98 88.03 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 111.08 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . 1.237 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 3.3 pt-20 . . . . . 0 C--N 1.327 -0.403 0 O-C-N 124.455 1.097 . . . . 0.0 110.3 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' THR . . . . . 0.565 HG21 ' CD1' ' A' ' 9' ' ' PHE . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 110.359 -0.237 . . . . 0.0 110.359 . . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.565 ' CD1' HG21 ' A' ' 8' ' ' THR . 3.4 p90 -37.39 97.53 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.12 . . . . 0.0 110.999 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 1.237 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 4.7 mtpm? -134.23 61.75 1.67 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.433 1.083 . . . . 0.0 109.415 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 34.8 p . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 110.045 -179.891 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . 0.503 ' N ' ' CD1' ' A' ' 1' ' ' TYR . 1.8 p90 . . . . . 0 N--CA 1.453 -0.285 0 CA-C-O 120.45 0.167 . . . . 0.0 111.054 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 95.1 m 58.78 -100.08 0.1 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 108.316 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.91 129.2 37.4 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.422 1.076 . . . . 0.0 109.347 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 7.8 t80 51.96 81.13 0.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.631 1.207 . . . . 0.0 110.992 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 1.308 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 6.6 pt-20 -93.34 2.06 56.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 0.0 110.296 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . 0.547 ' CE3' ' O ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . 0.462 ' CE1' ' HI ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.535 HG21 ' CD1' ' A' ' 9' ' ' PHE . 0.5 OUTLIER -174.85 170.88 3.23 Favored 'General case' 0 C--N 1.327 -0.388 0 O-C-N 124.518 1.136 . . . . 0.0 110.33 179.903 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.535 ' CD1' HG21 ' A' ' 8' ' ' THR . 7.6 p90 -38.87 96.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.413 1.071 . . . . 0.0 110.926 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 1.308 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 8.9 pttm -152.16 154.07 35.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 109.328 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 65.26 140.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.967 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 108.278 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 CA-C-O 120.498 0.189 . . . . 0.0 110.947 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER 49.04 -171.75 0.02 OUTLIER 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.581 1.175 . . . . 0.0 108.377 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.444 ' O ' ' CB ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER 179.11 113.59 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.43 1.081 . . . . 0.0 109.333 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.444 ' CB ' ' O ' ' A' ' 3' ' ' LYS . 0.1 OUTLIER 72.16 94.43 0.08 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.092 . . . . 0.0 111.085 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 1.18 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 5.1 pt-20 -99.22 -10.11 22.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 0.0 110.291 -179.897 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . 0.55 ' CE3' ' O ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . 0.571 ' CD2' ' N ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 9' ' ' PHE . 0.6 OUTLIER -172.1 168.37 5.81 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.433 1.083 . . . . 0.0 110.375 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.401 ' C ' ' O ' ' A' ' 8' ' ' THR . 4.0 t80 -37.49 100.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.578 1.174 . . . . 0.0 110.959 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 1.18 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 0.8 OUTLIER -142.28 112.21 6.89 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.293 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.406 ' C ' ' O ' ' A' ' 10' ' ' LYS . 11.7 p -39.18 120.02 0.97 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.406 1.066 . . . . 0.0 109.987 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 3.9 m . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 108.335 179.974 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.246 0 CA-C-O 120.534 0.207 . . . . 0.0 110.995 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 34.9 m -154.97 166.04 34.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 108.26 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.577 ' O ' ' CD2' ' A' ' 4' ' ' PHE . 2.3 mmpt? 70.4 50.29 0.4 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 -179.931 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.577 ' CD2' ' O ' ' A' ' 3' ' ' LYS . 0.5 OUTLIER 162.97 99.43 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.088 . . . . 0.0 110.929 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 1.047 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 6.5 pt-20 -114.75 -11.21 12.32 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.459 1.099 . . . . 0.0 110.357 179.916 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . 0.551 ' CE3' ' O ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . 0.51 ' CD2' ' N ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.507 HG21 ' CG ' ' A' ' 9' ' ' PHE . 0.5 OUTLIER -173.05 173.37 3.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 110.457 179.95 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.507 ' CG ' HG21 ' A' ' 8' ' ' THR . 1.7 p90 -37.05 107.09 0.05 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 110.962 -179.94 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 1.047 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 0.2 OUTLIER -150.61 85.85 1.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.156 . . . . 0.0 109.28 179.998 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 176.53 -72.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.967 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 108.28 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 CA-C-O 120.509 0.195 . . . . 0.0 110.946 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.403 ' C ' ' CB ' ' A' ' 11' ' ' SER . 2.4 p -48.91 -58.62 4.56 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.486 1.116 . . . . 0.0 108.339 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.96 162.06 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 109.283 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.6 t80 64.77 89.93 0.09 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.439 1.087 . . . . 0.0 111.028 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 1.098 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 7.0 pt-20 -111.51 5.9 19.81 Favored 'General case' 0 C--N 1.327 -0.398 0 O-C-N 124.402 1.064 . . . . 0.0 110.28 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . 0.555 ' CE3' ' O ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . 0.475 ' CD2' ' N ' ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.479 ' CG2' ' N ' ' A' ' 9' ' ' PHE . 0.5 OUTLIER -175.35 -179.32 1.28 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.598 1.186 . . . . 0.0 110.385 -179.928 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.479 ' N ' ' CG2' ' A' ' 8' ' ' THR . 46.6 m-85 -45.27 97.88 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.386 0 O-C-N 124.444 1.09 . . . . 0.0 110.945 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 1.098 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 0.8 OUTLIER -161.91 102.27 1.15 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.481 1.113 . . . . 0.0 109.212 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.403 ' CB ' ' C ' ' A' ' 2' ' ' CYS . 1.3 t -173.67 -179.18 1.75 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.6 1.188 . . . . 0.0 110.01 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.53 0 O-C-N 124.481 1.113 . . . . 0.0 108.255 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.351 0 CA-C-O 120.458 0.171 . . . . 0.0 111.02 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -179.32 125.79 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.388 1.055 . . . . 0.0 108.319 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.564 ' HG3' ' CE2' ' A' ' 9' ' ' PHE . 38.0 mmtm -79.83 -171.12 2.72 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.504 1.127 . . . . 0.0 109.27 -179.931 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 8.7 m-85 54.45 82.82 0.09 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.46 1.1 . . . . 0.0 110.98 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 1.233 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 4.3 mt-10 -107.8 -14.87 14.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 110.28 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . 0.506 ' CD2' ' HB ' ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.506 ' HB ' ' CD2' ' A' ' 7' ' ' IAM . 0.4 OUTLIER -174.34 -178.79 1.47 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.456 1.098 . . . . 0.0 110.377 -179.977 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.564 ' CE2' ' HG3' ' A' ' 3' ' ' LYS . 0.9 OUTLIER -67.51 90.21 0.25 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 111.029 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 1.233 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 9.5 pttp -138.8 150.18 45.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 109.339 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 12.7 p -70.77 134.08 47.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.436 1.085 . . . . 0.0 110.035 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 92.5 m . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 108.253 -179.991 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.589 0.233 . . . . 0.0 110.981 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.597 ' O ' ' CZ ' ' A' ' 4' ' ' PHE . 1.3 m -47.22 -86.83 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 108.354 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.568 ' C ' ' CD1' ' A' ' 4' ' ' PHE . 3.1 mtpt 58.33 164.38 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.109 . . . . 0.0 109.229 179.907 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.597 ' CZ ' ' O ' ' A' ' 2' ' ' CYS . 11.0 p90 40.6 74.36 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.441 1.088 . . . . 0.0 110.912 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 1.332 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 2.7 mt-10 -104.89 -14.89 15.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.599 1.187 . . . . 0.0 110.286 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . 0.432 ' HE1' ' CG2' ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.432 ' CG2' ' HE1' ' A' ' 7' ' ' IAM . 0.6 OUTLIER -168.8 166.61 11.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.569 1.168 . . . . 0.0 110.406 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 15.8 m-85 -65.86 74.8 0.07 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 111.082 179.893 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 1.332 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 1.0 OUTLIER -111.23 125.01 53.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 -179.913 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 69.1 p -77.15 168.61 19.78 Favored 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.541 1.151 . . . . 0.0 110.012 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.376 1.048 . . . . 0.0 108.299 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 1.1 m-85 . . . . . 0 N--CA 1.453 -0.288 0 CA-C-O 120.46 0.172 . . . . 0.0 110.913 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 2.8 p -97.52 -58.27 2.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 108.211 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.566 ' HG3' ' CD1' ' A' ' 9' ' ' PHE . 0.0 OUTLIER 41.57 46.45 3.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.538 1.149 . . . . 0.0 109.335 -179.948 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.529 ' CD2' ' O ' ' A' ' 3' ' ' LYS . 0.2 OUTLIER 166.47 97.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.107 . . . . 0.0 111.053 -179.94 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 1.049 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 9.6 pt-20 -115.09 12.73 16.72 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.462 1.101 . . . . 0.0 110.309 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . 0.554 ' CE3' ' O ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.499 ' CG2' ' N ' ' A' ' 9' ' ' PHE . 0.5 OUTLIER -174.27 -177.39 1.26 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.436 1.085 . . . . 0.0 110.406 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.602 ' CD1' ' C ' ' A' ' 9' ' ' PHE . 0.1 OUTLIER -49.4 90.76 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.452 1.095 . . . . 0.0 110.998 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 1.049 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 0.1 OUTLIER -166.39 85.02 0.3 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.571 1.17 . . . . 0.0 109.256 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -168.82 -47.24 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 109.975 179.926 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.44 ' O ' ' NZ ' ' A' ' 3' ' ' LYS . 28.6 p . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 108.349 179.904 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 48.6 p90 . . . . . 0 N--CA 1.454 -0.265 0 CA-C-O 120.591 0.234 . . . . 0.0 111.037 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 99.2 m -99.68 -62.22 1.27 Allowed 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.451 1.094 . . . . 0.0 108.237 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.411 ' HD3' ' N ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER 62.33 139.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.361 1.038 . . . . 0.0 109.186 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.411 ' N ' ' HD3' ' A' ' 3' ' ' LYS . 1.8 m-30 56.31 84.08 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.954 179.94 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 1.256 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 8.1 mt-10 -106.17 -13.89 15.3 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.52 1.137 . . . . 0.0 110.289 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . 0.401 ' CE3' ' O ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.447 ' O ' ' N ' ' A' ' 10' ' ' LYS . 0.6 OUTLIER -168.59 166.85 11.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 110.4 -179.974 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.534 ' O ' ' CG ' ' A' ' 9' ' ' PHE . 19.9 t80 -61.39 79.55 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.481 1.113 . . . . 0.0 111.049 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 1.256 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 17.6 pttm -114.84 120.93 41.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.401 1.063 . . . . 0.0 109.249 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 85.6 p -76.45 166.36 23.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.568 1.167 . . . . 0.0 110.051 179.902 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 99.2 m . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 108.304 179.952 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . 0.582 ' CD1' ' N ' ' A' ' 2' ' ' CYS . 47.5 p90 . . . . . 0 N--CA 1.452 -0.361 0 CA-C-O 120.529 0.204 . . . . 0.0 111.024 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.582 ' N ' ' CD1' ' A' ' 1' ' ' TYR . 0.0 OUTLIER -46.24 -40.15 11.01 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.515 1.135 . . . . 0.0 108.325 179.958 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.473 ' O ' ' CE ' ' A' ' 3' ' ' LYS . 0.0 OUTLIER -129.07 157.63 41.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 0.0 109.34 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.411 ' CE2' ' HD1' ' A' ' 6' ' ' DTR . 41.4 t80 57.89 84.83 0.09 Allowed 'General case' 0 C--N 1.323 -0.574 0 O-C-N 124.527 1.142 . . . . 0.0 111.008 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 1.123 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 16.0 pt-20 -115.17 8.67 15.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.488 1.118 . . . . 0.0 110.272 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . 0.539 ' CE3' ' O ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . 0.553 ' C ' ' CD1' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.455 ' CG2' ' N ' ' A' ' 9' ' ' PHE . 0.4 OUTLIER -174.29 179.47 1.83 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.426 1.079 . . . . 0.0 110.471 179.933 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.49 ' N ' ' CD1' ' A' ' 9' ' ' PHE . 5.1 m-30 -46.05 103.34 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.404 1.065 . . . . 0.0 110.996 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 1.123 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 0.0 OUTLIER -159.55 105.87 1.67 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.554 1.159 . . . . 0.0 109.329 -179.971 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 t -179.46 -70.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.57 1.169 . . . . 0.0 109.914 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 3.6 p . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.548 1.155 . . . . 0.0 108.363 179.91 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 15.8 p90 . . . . . 0 N--CA 1.452 -0.37 0 CA-C-O 120.516 0.198 . . . . 0.0 111.066 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -142.06 -52.28 0.41 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.536 1.147 . . . . 0.0 108.355 179.923 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 77.99 154.76 0.15 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.392 1.057 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 30.2 m-85 61.98 88.03 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 111.08 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . 1.237 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 3.3 pt-20 -111.43 -6.76 14.42 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.455 1.097 . . . . 0.0 110.3 -179.938 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . 0.502 ' CD2' ' O ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . 0.823 ' HD1' ' NZ ' ' A' ' 10' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.565 HG21 ' CD1' ' A' ' 9' ' ' PHE . 0.5 OUTLIER -176.61 173.83 1.95 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.503 1.127 . . . . 0.0 110.359 179.927 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.565 ' CD1' HG21 ' A' ' 8' ' ' THR . 3.4 p90 -37.39 97.53 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.12 . . . . 0.0 110.999 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 1.237 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 4.7 mtpm? -134.23 61.75 1.67 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.433 1.083 . . . . 0.0 109.415 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 34.8 p 39.24 67.71 0.42 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 110.045 -179.891 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 108.285 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 95.1 m . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 108.316 -0.994 . . . . 0.0 108.316 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.91 129.2 37.4 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.422 1.076 . . . . 0.0 109.347 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 7.8 t80 51.96 81.13 0.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.631 1.207 . . . . 0.0 110.992 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' GLU . . . . . 1.308 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 6.6 pt-20 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 0.0 110.296 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.453 HG23 ' CD1' ' A' ' 9' ' ' PHE . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.33 -0.248 . . . . 0.0 110.33 . . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.453 ' CD1' HG23 ' A' ' 8' ' ' THR . 7.6 p90 -38.87 96.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.413 1.071 . . . . 0.0 110.926 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 1.308 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 8.9 pttm -152.16 154.07 35.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 109.328 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.967 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 108.377 -0.971 . . . . 0.0 108.377 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' LYS . . . . . 0.444 ' O ' ' CB ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER 179.11 113.59 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.43 1.081 . . . . 0.0 109.333 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.444 ' CB ' ' O ' ' A' ' 3' ' ' LYS . 0.1 OUTLIER 72.16 94.43 0.08 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.092 . . . . 0.0 111.085 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 5' ' ' GLU . . . . . 1.35 ' CD ' ' HZ3' ' A' ' 10' ' ' LYS . 5.1 pt-20 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 0.0 110.291 -179.897 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 9' ' ' PHE . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.375 -0.232 . . . . 0.0 110.375 . . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.401 ' C ' ' O ' ' A' ' 8' ' ' THR . 4.0 t80 -37.49 100.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.578 1.174 . . . . 0.0 110.959 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 1.35 ' HZ3' ' CD ' ' A' ' 5' ' ' GLU . 0.8 OUTLIER -142.28 112.21 6.89 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.293 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.406 ' C ' ' O ' ' A' ' 10' ' ' LYS . 11.7 p . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.406 1.066 . . . . 0.0 109.987 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 34.9 m . . . . . 0 N--CA 1.454 -0.228 0 N-CA-C 108.26 -1.015 . . . . 0.0 108.26 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 3' ' ' LYS . . . . . 0.577 ' O ' ' CD2' ' A' ' 4' ' ' PHE . 2.3 mmpt? 70.4 50.29 0.4 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 -179.931 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.577 ' CD2' ' O ' ' A' ' 3' ' ' LYS . 0.5 OUTLIER 162.97 99.43 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.088 . . . . 0.0 110.929 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 5' ' ' GLU . . . . . 1.047 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 6.5 pt-20 . . . . . 0 C--N 1.324 -0.539 0 O-C-N 124.459 1.099 . . . . 0.0 110.357 179.916 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.499 HG23 ' CG ' ' A' ' 9' ' ' PHE . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.457 -0.201 . . . . 0.0 110.457 . . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.499 ' CG ' HG23 ' A' ' 8' ' ' THR . 1.7 p90 -37.05 107.09 0.05 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 110.962 -179.94 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 1.047 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 0.2 OUTLIER -150.61 85.85 1.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.156 . . . . 0.0 109.28 179.998 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.967 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 2' ' ' CYS . . . . . 0.403 ' C ' ' CB ' ' A' ' 11' ' ' SER . 2.4 p . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 108.339 -0.986 . . . . 0.0 108.339 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.96 162.06 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 109.283 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.6 t80 64.77 89.93 0.09 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.439 1.087 . . . . 0.0 111.028 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' GLU . . . . . 1.098 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 7.0 pt-20 . . . . . 0 C--N 1.327 -0.398 0 O-C-N 124.402 1.064 . . . . 0.0 110.28 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.646 HG23 ' N ' ' A' ' 9' ' ' PHE . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 110.385 -0.228 . . . . 0.0 110.385 . . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.646 ' N ' HG23 ' A' ' 8' ' ' THR . 46.6 m-85 -45.27 97.88 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.386 0 O-C-N 124.444 1.09 . . . . 0.0 110.945 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 1.098 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 0.8 OUTLIER -161.91 102.27 1.15 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.481 1.113 . . . . 0.0 109.212 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.403 ' CB ' ' C ' ' A' ' 2' ' ' CYS . 1.3 t . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.6 1.188 . . . . 0.0 110.01 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.355 0 N-CA-C 108.319 -0.993 . . . . 0.0 108.319 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' LYS . . . . . 0.564 ' HG3' ' CE2' ' A' ' 9' ' ' PHE . 38.0 mmtm -79.83 -171.12 2.72 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.504 1.127 . . . . 0.0 109.27 -179.931 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 8.7 m-85 54.45 82.82 0.09 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.46 1.1 . . . . 0.0 110.98 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' GLU . . . . . 1.233 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 4.3 mt-10 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 110.28 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.655 HG23 ' N ' ' A' ' 9' ' ' PHE . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.655 ' N ' HG23 ' A' ' 8' ' ' THR . 0.9 OUTLIER -67.51 90.21 0.25 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 111.029 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 1.233 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 9.5 pttp -138.8 150.18 45.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 109.339 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 12.7 p . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.436 1.085 . . . . 0.0 110.035 179.974 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 2' ' ' CYS . . . . . 0.597 ' O ' ' CZ ' ' A' ' 4' ' ' PHE . 1.3 m . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 108.354 -0.98 . . . . 0.0 108.354 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' LYS . . . . . 0.568 ' C ' ' CD1' ' A' ' 4' ' ' PHE . 3.1 mtpt 58.33 164.38 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.109 . . . . 0.0 109.229 179.907 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.597 ' CZ ' ' O ' ' A' ' 2' ' ' CYS . 11.0 p90 40.6 74.36 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.441 1.088 . . . . 0.0 110.912 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 5' ' ' GLU . . . . . 1.341 ' CD ' ' HZ2' ' A' ' 10' ' ' LYS . 2.7 mt-10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.599 1.187 . . . . 0.0 110.286 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.406 -0.22 . . . . 0.0 110.406 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 15.8 m-85 -65.86 74.8 0.07 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 111.082 179.893 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 1.341 ' HZ2' ' CD ' ' A' ' 5' ' ' GLU . 1.0 OUTLIER -111.23 125.01 53.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 -179.913 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 69.1 p . . . . . 0 C--N 1.323 -0.56 0 O-C-N 124.541 1.151 . . . . 0.0 110.012 179.938 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 2.8 p . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 108.211 -1.033 . . . . 0.0 108.211 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 3' ' ' LYS . . . . . 0.565 ' HG3' ' CD1' ' A' ' 9' ' ' PHE . 0.0 OUTLIER 41.57 46.45 3.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.538 1.149 . . . . 0.0 109.335 -179.948 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.529 ' CD2' ' O ' ' A' ' 3' ' ' LYS . 0.2 OUTLIER 166.47 97.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.107 . . . . 0.0 111.053 -179.94 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 5' ' ' GLU . . . . . 1.049 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 9.6 pt-20 . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.462 1.101 . . . . 0.0 110.309 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.68 HG23 ' N ' ' A' ' 9' ' ' PHE . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.406 -0.22 . . . . 0.0 110.406 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.68 ' N ' HG23 ' A' ' 8' ' ' THR . 0.1 OUTLIER -49.4 90.76 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.452 1.095 . . . . 0.0 110.998 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 1.049 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 0.1 OUTLIER -166.39 85.02 0.3 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.571 1.17 . . . . 0.0 109.256 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 109.975 179.926 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 99.2 m . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 108.237 -1.023 . . . . 0.0 108.237 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 3' ' ' LYS . . . . . 0.411 ' HD3' ' N ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER 62.33 139.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.361 1.038 . . . . 0.0 109.186 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.411 ' N ' ' HD3' ' A' ' 3' ' ' LYS . 1.8 m-30 56.31 84.08 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.954 179.94 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 5' ' ' GLU . . . . . 1.26 ' CD ' ' HZ3' ' A' ' 10' ' ' LYS . 8.1 mt-10 . . . . . 0 C--N 1.326 -0.425 0 O-C-N 124.52 1.137 . . . . 0.0 110.289 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.447 ' O ' ' N ' ' A' ' 10' ' ' LYS . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.4 -0.222 . . . . 0.0 110.4 . . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.534 ' CG ' ' O ' ' A' ' 9' ' ' PHE . 19.9 t80 -61.39 79.55 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.481 1.113 . . . . 0.0 111.049 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 1.26 ' HZ3' ' CD ' ' A' ' 5' ' ' GLU . 17.6 pttm -114.84 120.93 41.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.401 1.063 . . . . 0.0 109.249 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 85.6 p . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.568 1.167 . . . . 0.0 110.051 179.902 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.365 0 N-CA-C 108.325 -0.991 . . . . 0.0 108.325 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 3' ' ' LYS . . . . . 0.559 ' HB2' ' CD1' ' A' ' 9' ' ' PHE . 0.0 OUTLIER -129.07 157.63 41.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 0.0 109.34 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 41.4 t80 57.89 84.83 0.09 Allowed 'General case' 0 C--N 1.323 -0.574 0 O-C-N 124.527 1.142 . . . . 0.0 111.008 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' GLU . . . . . 1.244 ' CD ' ' HZ2' ' A' ' 10' ' ' LYS . 16.0 pt-20 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.488 1.118 . . . . 0.0 110.272 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.618 HG23 ' N ' ' A' ' 9' ' ' PHE . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 CA-C-O 120.545 0.212 . . . . 0.0 110.471 . . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.618 ' N ' HG23 ' A' ' 8' ' ' THR . 5.1 m-30 -46.05 103.34 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.404 1.065 . . . . 0.0 110.996 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 1.244 ' HZ2' ' CD ' ' A' ' 5' ' ' GLU . 0.0 OUTLIER -159.55 105.87 1.67 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.554 1.159 . . . . 0.0 109.329 -179.971 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 t . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.57 1.169 . . . . 0.0 109.914 179.998 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 108.355 -0.979 . . . . 0.0 108.355 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 77.99 154.76 0.15 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.392 1.057 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 30.2 m-85 61.98 88.03 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 111.08 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' GLU . . . . . 1.237 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 3.3 pt-20 . . . . . 0 C--N 1.327 -0.403 0 O-C-N 124.455 1.097 . . . . 0.0 110.3 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.521 HG23 ' CG ' ' A' ' 9' ' ' PHE . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 110.359 -0.237 . . . . 0.0 110.359 . . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.521 ' CG ' HG23 ' A' ' 8' ' ' THR . 3.4 p90 -37.39 97.53 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.12 . . . . 0.0 110.999 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 1.237 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 4.7 mtpm? -134.23 61.75 1.67 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.433 1.083 . . . . 0.0 109.415 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 34.8 p . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 110.045 -179.891 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' TYR . . . . . 0.503 ' N ' ' CD1' ' A' ' 1' ' ' TYR . 1.8 p90 . . . . . 0 N--CA 1.453 -0.285 0 CA-C-O 120.45 0.167 . . . . 0.0 111.054 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 95.1 m 58.78 -100.08 0.1 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 108.316 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.91 129.2 37.4 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.422 1.076 . . . . 0.0 109.347 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 7.8 t80 51.96 81.13 0.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.631 1.207 . . . . 0.0 110.992 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 1.308 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 6.6 pt-20 -93.34 2.06 56.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 0.0 110.296 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' DTR . . . . . 0.547 ' CE3' ' O ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.52 ' HE1' HG22 ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.52 HG22 ' HE1' ' A' ' 7' ' ' IAM . 0.5 OUTLIER -174.85 170.88 3.23 Favored 'General case' 0 C--N 1.327 -0.388 0 O-C-N 124.518 1.136 . . . . 0.0 110.33 179.903 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.453 ' CD1' HG23 ' A' ' 8' ' ' THR . 7.6 p90 -38.87 96.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.413 1.071 . . . . 0.0 110.926 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 1.308 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 8.9 pttm -152.16 154.07 35.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 109.328 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 65.26 140.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.967 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 108.278 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 CA-C-O 120.498 0.189 . . . . 0.0 110.947 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER 49.04 -171.75 0.02 OUTLIER 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.581 1.175 . . . . 0.0 108.377 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.444 ' O ' ' CB ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER 179.11 113.59 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.43 1.081 . . . . 0.0 109.333 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.444 ' CB ' ' O ' ' A' ' 3' ' ' LYS . 0.1 OUTLIER 72.16 94.43 0.08 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.092 . . . . 0.0 111.085 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 1.35 ' CD ' ' HZ3' ' A' ' 10' ' ' LYS . 5.1 pt-20 -99.22 -10.11 22.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 0.0 110.291 -179.897 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' DTR . . . . . 0.55 ' CE3' ' O ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.571 ' CD2' ' N ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 9' ' ' PHE . 0.6 OUTLIER -172.1 168.37 5.81 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.433 1.083 . . . . 0.0 110.375 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.401 ' C ' ' O ' ' A' ' 8' ' ' THR . 4.0 t80 -37.49 100.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.578 1.174 . . . . 0.0 110.959 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 1.35 ' HZ3' ' CD ' ' A' ' 5' ' ' GLU . 0.8 OUTLIER -142.28 112.21 6.89 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.293 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.406 ' C ' ' O ' ' A' ' 10' ' ' LYS . 11.7 p -39.18 120.02 0.97 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.406 1.066 . . . . 0.0 109.987 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 3.9 m . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 108.335 179.974 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.246 0 CA-C-O 120.534 0.207 . . . . 0.0 110.995 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 34.9 m -154.97 166.04 34.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 108.26 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.577 ' O ' ' CD2' ' A' ' 4' ' ' PHE . 2.3 mmpt? 70.4 50.29 0.4 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 -179.931 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.577 ' CD2' ' O ' ' A' ' 3' ' ' LYS . 0.5 OUTLIER 162.97 99.43 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.088 . . . . 0.0 110.929 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 1.301 ' CD ' ' HZ3' ' A' ' 10' ' ' LYS . 6.5 pt-20 -114.75 -11.21 12.32 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.459 1.099 . . . . 0.0 110.357 179.916 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' DTR . . . . . 0.551 ' CE3' ' O ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.691 ' CD1' ' HZ1' ' A' ' 10' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.499 HG23 ' CG ' ' A' ' 9' ' ' PHE . 0.5 OUTLIER -173.05 173.37 3.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 110.457 179.95 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.499 ' CG ' HG23 ' A' ' 8' ' ' THR . 1.7 p90 -37.05 107.09 0.05 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 110.962 -179.94 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 1.301 ' HZ3' ' CD ' ' A' ' 5' ' ' GLU . 0.2 OUTLIER -150.61 85.85 1.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.156 . . . . 0.0 109.28 179.998 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 176.53 -72.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.967 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 108.28 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 CA-C-O 120.509 0.195 . . . . 0.0 110.946 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.403 ' C ' ' CB ' ' A' ' 11' ' ' SER . 2.4 p -48.91 -58.62 4.56 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.486 1.116 . . . . 0.0 108.339 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.96 162.06 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 109.283 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.6 t80 64.77 89.93 0.09 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.439 1.087 . . . . 0.0 111.028 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 1.098 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 7.0 pt-20 -111.51 5.9 19.81 Favored 'General case' 0 C--N 1.327 -0.398 0 O-C-N 124.402 1.064 . . . . 0.0 110.28 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' DTR . . . . . 0.555 ' CE3' ' O ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.585 ' HE2' HG22 ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.646 HG23 ' N ' ' A' ' 9' ' ' PHE . 0.5 OUTLIER -175.35 -179.32 1.28 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.598 1.186 . . . . 0.0 110.385 -179.928 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.646 ' N ' HG23 ' A' ' 8' ' ' THR . 46.6 m-85 -45.27 97.88 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.386 0 O-C-N 124.444 1.09 . . . . 0.0 110.945 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 1.098 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 0.8 OUTLIER -161.91 102.27 1.15 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.481 1.113 . . . . 0.0 109.212 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.403 ' CB ' ' C ' ' A' ' 2' ' ' CYS . 1.3 t -173.67 -179.18 1.75 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.6 1.188 . . . . 0.0 110.01 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.53 0 O-C-N 124.481 1.113 . . . . 0.0 108.255 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.351 0 CA-C-O 120.458 0.171 . . . . 0.0 111.02 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -179.32 125.79 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.388 1.055 . . . . 0.0 108.319 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.564 ' HG3' ' CE2' ' A' ' 9' ' ' PHE . 38.0 mmtm -79.83 -171.12 2.72 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.504 1.127 . . . . 0.0 109.27 -179.931 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 8.7 m-85 54.45 82.82 0.09 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.46 1.1 . . . . 0.0 110.98 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 1.233 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 4.3 mt-10 -107.8 -14.87 14.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 110.28 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.548 ' CD2' ' HB ' ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.655 HG23 ' N ' ' A' ' 9' ' ' PHE . 0.4 OUTLIER -174.34 -178.79 1.47 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.456 1.098 . . . . 0.0 110.377 -179.977 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.655 ' N ' HG23 ' A' ' 8' ' ' THR . 0.9 OUTLIER -67.51 90.21 0.25 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 111.029 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 1.233 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 9.5 pttp -138.8 150.18 45.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 109.339 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 12.7 p -70.77 134.08 47.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.436 1.085 . . . . 0.0 110.035 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 92.5 m . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 108.253 -179.991 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.589 0.233 . . . . 0.0 110.981 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.597 ' O ' ' CZ ' ' A' ' 4' ' ' PHE . 1.3 m -47.22 -86.83 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 108.354 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.568 ' C ' ' CD1' ' A' ' 4' ' ' PHE . 3.1 mtpt 58.33 164.38 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.109 . . . . 0.0 109.229 179.907 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.597 ' CZ ' ' O ' ' A' ' 2' ' ' CYS . 11.0 p90 40.6 74.36 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.441 1.088 . . . . 0.0 110.912 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 1.341 ' CD ' ' HZ2' ' A' ' 10' ' ' LYS . 2.7 mt-10 -104.89 -14.89 15.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.599 1.187 . . . . 0.0 110.286 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.432 ' HE1' ' CG2' ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.432 ' CG2' ' HE1' ' A' ' 7' ' ' IAM . 0.6 OUTLIER -168.8 166.61 11.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.569 1.168 . . . . 0.0 110.406 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 15.8 m-85 -65.86 74.8 0.07 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 111.082 179.893 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 1.341 ' HZ2' ' CD ' ' A' ' 5' ' ' GLU . 1.0 OUTLIER -111.23 125.01 53.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 -179.913 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 69.1 p -77.15 168.61 19.78 Favored 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.541 1.151 . . . . 0.0 110.012 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.376 1.048 . . . . 0.0 108.299 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 1.1 m-85 . . . . . 0 N--CA 1.453 -0.288 0 CA-C-O 120.46 0.172 . . . . 0.0 110.913 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 2.8 p -97.52 -58.27 2.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 108.211 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.565 ' HG3' ' CD1' ' A' ' 9' ' ' PHE . 0.0 OUTLIER 41.57 46.45 3.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.538 1.149 . . . . 0.0 109.335 -179.948 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.529 ' CD2' ' O ' ' A' ' 3' ' ' LYS . 0.2 OUTLIER 166.47 97.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.107 . . . . 0.0 111.053 -179.94 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 1.049 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 9.6 pt-20 -115.09 12.73 16.72 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.462 1.101 . . . . 0.0 110.309 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' DTR . . . . . 0.554 ' CE3' ' O ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.68 HG23 ' N ' ' A' ' 9' ' ' PHE . 0.5 OUTLIER -174.27 -177.39 1.26 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.436 1.085 . . . . 0.0 110.406 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.68 ' N ' HG23 ' A' ' 8' ' ' THR . 0.1 OUTLIER -49.4 90.76 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.452 1.095 . . . . 0.0 110.998 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 1.049 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 0.1 OUTLIER -166.39 85.02 0.3 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.571 1.17 . . . . 0.0 109.256 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -168.82 -47.24 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 109.975 179.926 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.437 ' O ' ' NZ ' ' A' ' 3' ' ' LYS . 28.6 p . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 108.349 179.904 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 48.6 p90 . . . . . 0 N--CA 1.454 -0.265 0 CA-C-O 120.591 0.234 . . . . 0.0 111.037 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 99.2 m -99.68 -62.22 1.27 Allowed 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.451 1.094 . . . . 0.0 108.237 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.411 ' HD3' ' N ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER 62.33 139.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.361 1.038 . . . . 0.0 109.186 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.411 ' N ' ' HD3' ' A' ' 3' ' ' LYS . 1.8 m-30 56.31 84.08 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.954 179.94 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 1.26 ' CD ' ' HZ3' ' A' ' 10' ' ' LYS . 8.1 mt-10 -106.17 -13.89 15.3 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.52 1.137 . . . . 0.0 110.289 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' DTR . . . . . 0.401 ' CE3' ' O ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.447 ' O ' ' N ' ' A' ' 10' ' ' LYS . 0.6 OUTLIER -168.59 166.85 11.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 110.4 -179.974 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.534 ' CG ' ' O ' ' A' ' 9' ' ' PHE . 19.9 t80 -61.39 79.55 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.481 1.113 . . . . 0.0 111.049 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 1.26 ' HZ3' ' CD ' ' A' ' 5' ' ' GLU . 17.6 pttm -114.84 120.93 41.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.401 1.063 . . . . 0.0 109.249 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 85.6 p -76.45 166.36 23.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.568 1.167 . . . . 0.0 110.051 179.902 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 99.2 m . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 108.304 179.952 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' TYR . . . . . 0.582 ' CD1' ' N ' ' A' ' 2' ' ' CYS . 47.5 p90 . . . . . 0 N--CA 1.452 -0.361 0 CA-C-O 120.529 0.204 . . . . 0.0 111.024 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.582 ' N ' ' CD1' ' A' ' 1' ' ' TYR . 0.0 OUTLIER -46.24 -40.15 11.01 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.515 1.135 . . . . 0.0 108.325 179.958 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.559 ' HB2' ' CD1' ' A' ' 9' ' ' PHE . 0.0 OUTLIER -129.07 157.63 41.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 0.0 109.34 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.411 ' CE2' ' HD1' ' A' ' 6' ' ' DTR . 41.4 t80 57.89 84.83 0.09 Allowed 'General case' 0 C--N 1.323 -0.574 0 O-C-N 124.527 1.142 . . . . 0.0 111.008 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 1.244 ' CD ' ' HZ2' ' A' ' 10' ' ' LYS . 16.0 pt-20 -115.17 8.67 15.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.488 1.118 . . . . 0.0 110.272 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' DTR . . . . . 0.539 ' CE3' ' O ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.553 ' C ' ' CD1' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.618 HG23 ' N ' ' A' ' 9' ' ' PHE . 0.4 OUTLIER -174.29 179.47 1.83 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.426 1.079 . . . . 0.0 110.471 179.933 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.618 ' N ' HG23 ' A' ' 8' ' ' THR . 5.1 m-30 -46.05 103.34 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.404 1.065 . . . . 0.0 110.996 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 1.244 ' HZ2' ' CD ' ' A' ' 5' ' ' GLU . 0.0 OUTLIER -159.55 105.87 1.67 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.554 1.159 . . . . 0.0 109.329 -179.971 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 t -179.46 -70.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.57 1.169 . . . . 0.0 109.914 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 3.6 p . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.548 1.155 . . . . 0.0 108.363 179.91 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 15.8 p90 . . . . . 0 N--CA 1.452 -0.37 0 CA-C-O 120.516 0.198 . . . . 0.0 111.066 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -142.06 -52.28 0.41 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.536 1.147 . . . . 0.0 108.355 179.923 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 77.99 154.76 0.15 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.392 1.057 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 30.2 m-85 61.98 88.03 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 111.08 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 1.351 ' CD ' ' HZ3' ' A' ' 10' ' ' LYS . 3.3 pt-20 -111.43 -6.76 14.42 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.455 1.097 . . . . 0.0 110.3 -179.938 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' DTR . . . . . 0.502 ' CD2' ' O ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.823 ' HD1' ' NZ ' ' A' ' 10' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.521 HG23 ' CG ' ' A' ' 9' ' ' PHE . 0.5 OUTLIER -176.61 173.83 1.95 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.503 1.127 . . . . 0.0 110.359 179.927 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.521 ' CG ' HG23 ' A' ' 8' ' ' THR . 3.4 p90 -37.39 97.53 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.12 . . . . 0.0 110.999 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 1.351 ' HZ3' ' CD ' ' A' ' 5' ' ' GLU . 4.7 mtpm? -134.23 61.75 1.67 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.433 1.083 . . . . 0.0 109.415 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 34.8 p 39.24 67.71 0.42 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 110.045 -179.891 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 108.285 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 95.1 m . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 108.316 -0.994 . . . . 0.0 108.316 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.91 129.2 37.4 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.422 1.076 . . . . 0.0 109.347 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 7.8 t80 51.96 81.13 0.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.631 1.207 . . . . 0.0 110.992 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . 1.308 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 6.6 pt-20 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 0.0 110.296 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.453 HG23 ' CD1' ' A' ' 9' ' ' PHE . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.33 -0.248 . . . . 0.0 110.33 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.453 ' CD1' HG23 ' A' ' 8' ' ' THR . 7.6 p90 -38.87 96.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.413 1.071 . . . . 0.0 110.926 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 1.308 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 8.9 pttm -152.16 154.07 35.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 109.328 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.967 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 108.377 -0.971 . . . . 0.0 108.377 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . 0.444 ' O ' ' CB ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER 179.11 113.59 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.43 1.081 . . . . 0.0 109.333 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.444 ' CB ' ' O ' ' A' ' 3' ' ' LYS . 0.1 OUTLIER 72.16 94.43 0.08 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.092 . . . . 0.0 111.085 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . 1.35 ' CD ' ' HZ3' ' A' ' 10' ' ' LYS . 5.1 pt-20 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 0.0 110.291 -179.897 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 9' ' ' PHE . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.375 -0.232 . . . . 0.0 110.375 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.401 ' C ' ' O ' ' A' ' 8' ' ' THR . 4.0 t80 -37.49 100.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.578 1.174 . . . . 0.0 110.959 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 1.35 ' HZ3' ' CD ' ' A' ' 5' ' ' GLU . 0.8 OUTLIER -142.28 112.21 6.89 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.293 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.406 ' C ' ' O ' ' A' ' 10' ' ' LYS . 11.7 p . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.406 1.066 . . . . 0.0 109.987 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 34.9 m . . . . . 0 N--CA 1.454 -0.228 0 N-CA-C 108.26 -1.015 . . . . 0.0 108.26 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . 0.577 ' O ' ' CD2' ' A' ' 4' ' ' PHE . 2.3 mmpt? 70.4 50.29 0.4 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 -179.931 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.577 ' CD2' ' O ' ' A' ' 3' ' ' LYS . 0.5 OUTLIER 162.97 99.43 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.088 . . . . 0.0 110.929 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . 1.047 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 6.5 pt-20 . . . . . 0 C--N 1.324 -0.539 0 O-C-N 124.459 1.099 . . . . 0.0 110.357 179.916 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.499 HG23 ' CG ' ' A' ' 9' ' ' PHE . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.457 -0.201 . . . . 0.0 110.457 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.499 ' CG ' HG23 ' A' ' 8' ' ' THR . 1.7 p90 -37.05 107.09 0.05 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 110.962 -179.94 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 1.047 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 0.2 OUTLIER -150.61 85.85 1.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.156 . . . . 0.0 109.28 179.998 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.967 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . 0.403 ' C ' ' CB ' ' A' ' 11' ' ' SER . 2.4 p . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 108.339 -0.986 . . . . 0.0 108.339 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.96 162.06 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 109.283 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.6 t80 64.77 89.93 0.09 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.439 1.087 . . . . 0.0 111.028 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . 1.098 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 7.0 pt-20 . . . . . 0 C--N 1.327 -0.398 0 O-C-N 124.402 1.064 . . . . 0.0 110.28 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.646 HG23 ' N ' ' A' ' 9' ' ' PHE . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 110.385 -0.228 . . . . 0.0 110.385 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.646 ' N ' HG23 ' A' ' 8' ' ' THR . 46.6 m-85 -45.27 97.88 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.386 0 O-C-N 124.444 1.09 . . . . 0.0 110.945 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 1.098 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 0.8 OUTLIER -161.91 102.27 1.15 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.481 1.113 . . . . 0.0 109.212 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.403 ' CB ' ' C ' ' A' ' 2' ' ' CYS . 1.3 t . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.6 1.188 . . . . 0.0 110.01 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.355 0 N-CA-C 108.319 -0.993 . . . . 0.0 108.319 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . 0.564 ' HG3' ' CE2' ' A' ' 9' ' ' PHE . 38.0 mmtm -79.83 -171.12 2.72 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.504 1.127 . . . . 0.0 109.27 -179.931 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 8.7 m-85 54.45 82.82 0.09 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.46 1.1 . . . . 0.0 110.98 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . 1.233 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 4.3 mt-10 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 110.28 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.655 HG23 ' N ' ' A' ' 9' ' ' PHE . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.655 ' N ' HG23 ' A' ' 8' ' ' THR . 0.9 OUTLIER -67.51 90.21 0.25 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 111.029 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 1.233 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 9.5 pttp -138.8 150.18 45.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 109.339 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 12.7 p . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.436 1.085 . . . . 0.0 110.035 179.974 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . 0.597 ' O ' ' CZ ' ' A' ' 4' ' ' PHE . 1.3 m . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 108.354 -0.98 . . . . 0.0 108.354 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . 0.568 ' C ' ' CD1' ' A' ' 4' ' ' PHE . 3.1 mtpt 58.33 164.38 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.109 . . . . 0.0 109.229 179.907 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.597 ' CZ ' ' O ' ' A' ' 2' ' ' CYS . 11.0 p90 40.6 74.36 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.441 1.088 . . . . 0.0 110.912 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . 1.341 ' CD ' ' HZ2' ' A' ' 10' ' ' LYS . 2.7 mt-10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.599 1.187 . . . . 0.0 110.286 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.406 -0.22 . . . . 0.0 110.406 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 15.8 m-85 -65.86 74.8 0.07 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 111.082 179.893 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 1.341 ' HZ2' ' CD ' ' A' ' 5' ' ' GLU . 1.0 OUTLIER -111.23 125.01 53.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 -179.913 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 69.1 p . . . . . 0 C--N 1.323 -0.56 0 O-C-N 124.541 1.151 . . . . 0.0 110.012 179.938 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 2.8 p . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 108.211 -1.033 . . . . 0.0 108.211 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . 0.565 ' HG3' ' CD1' ' A' ' 9' ' ' PHE . 0.0 OUTLIER 41.57 46.45 3.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.538 1.149 . . . . 0.0 109.335 -179.948 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.529 ' CD2' ' O ' ' A' ' 3' ' ' LYS . 0.2 OUTLIER 166.47 97.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.107 . . . . 0.0 111.053 -179.94 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . 1.049 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 9.6 pt-20 . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.462 1.101 . . . . 0.0 110.309 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.68 HG23 ' N ' ' A' ' 9' ' ' PHE . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.406 -0.22 . . . . 0.0 110.406 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.68 ' N ' HG23 ' A' ' 8' ' ' THR . 0.1 OUTLIER -49.4 90.76 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.452 1.095 . . . . 0.0 110.998 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 1.049 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 0.1 OUTLIER -166.39 85.02 0.3 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.571 1.17 . . . . 0.0 109.256 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 109.975 179.926 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 99.2 m . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 108.237 -1.023 . . . . 0.0 108.237 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . 0.411 ' HD3' ' N ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER 62.33 139.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.361 1.038 . . . . 0.0 109.186 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.411 ' N ' ' HD3' ' A' ' 3' ' ' LYS . 1.8 m-30 56.31 84.08 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.954 179.94 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . 1.26 ' CD ' ' HZ3' ' A' ' 10' ' ' LYS . 8.1 mt-10 . . . . . 0 C--N 1.326 -0.425 0 O-C-N 124.52 1.137 . . . . 0.0 110.289 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.447 ' O ' ' N ' ' A' ' 10' ' ' LYS . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.4 -0.222 . . . . 0.0 110.4 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.534 ' CG ' ' O ' ' A' ' 9' ' ' PHE . 19.9 t80 -61.39 79.55 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.481 1.113 . . . . 0.0 111.049 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 1.26 ' HZ3' ' CD ' ' A' ' 5' ' ' GLU . 17.6 pttm -114.84 120.93 41.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.401 1.063 . . . . 0.0 109.249 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 85.6 p . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.568 1.167 . . . . 0.0 110.051 179.902 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.365 0 N-CA-C 108.325 -0.991 . . . . 0.0 108.325 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . 0.559 ' HB2' ' CD1' ' A' ' 9' ' ' PHE . 0.0 OUTLIER -129.07 157.63 41.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 0.0 109.34 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 41.4 t80 57.89 84.83 0.09 Allowed 'General case' 0 C--N 1.323 -0.574 0 O-C-N 124.527 1.142 . . . . 0.0 111.008 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . 1.244 ' CD ' ' HZ2' ' A' ' 10' ' ' LYS . 16.0 pt-20 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.488 1.118 . . . . 0.0 110.272 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.618 HG23 ' N ' ' A' ' 9' ' ' PHE . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 CA-C-O 120.545 0.212 . . . . 0.0 110.471 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.618 ' N ' HG23 ' A' ' 8' ' ' THR . 5.1 m-30 -46.05 103.34 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.404 1.065 . . . . 0.0 110.996 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 1.244 ' HZ2' ' CD ' ' A' ' 5' ' ' GLU . 0.0 OUTLIER -159.55 105.87 1.67 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.554 1.159 . . . . 0.0 109.329 -179.971 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 t . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.57 1.169 . . . . 0.0 109.914 179.998 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 108.355 -0.979 . . . . 0.0 108.355 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 77.99 154.76 0.15 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.392 1.057 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 30.2 m-85 61.98 88.03 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 111.08 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . 1.237 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 3.3 pt-20 . . . . . 0 C--N 1.327 -0.403 0 O-C-N 124.455 1.097 . . . . 0.0 110.3 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.521 HG23 ' CG ' ' A' ' 9' ' ' PHE . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 110.359 -0.237 . . . . 0.0 110.359 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.521 ' CG ' HG23 ' A' ' 8' ' ' THR . 3.4 p90 -37.39 97.53 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.12 . . . . 0.0 110.999 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 1.237 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 4.7 mtpm? -134.23 61.75 1.67 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.433 1.083 . . . . 0.0 109.415 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 34.8 p . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 110.045 -179.891 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . 0.503 ' N ' ' CD1' ' A' ' 1' ' ' TYR . 1.8 p90 . . . . . 0 N--CA 1.453 -0.285 0 CA-C-O 120.45 0.167 . . . . 0.0 111.054 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 95.1 m 58.78 -100.08 0.1 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 108.316 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.91 129.2 37.4 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.422 1.076 . . . . 0.0 109.347 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 7.8 t80 51.96 81.13 0.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.631 1.207 . . . . 0.0 110.992 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 1.308 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 6.6 pt-20 -93.34 2.06 56.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 0.0 110.296 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . 0.547 ' CE3' ' O ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.52 ' HE1' HG22 ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.52 HG22 ' HE1' ' A' ' 7' ' ' IAM . 0.5 OUTLIER -174.85 170.88 3.23 Favored 'General case' 0 C--N 1.327 -0.388 0 O-C-N 124.518 1.136 . . . . 0.0 110.33 179.903 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.453 ' CD1' HG23 ' A' ' 8' ' ' THR . 7.6 p90 -38.87 96.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.413 1.071 . . . . 0.0 110.926 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 1.308 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 8.9 pttm -152.16 154.07 35.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 109.328 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 65.26 140.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.967 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 108.278 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 CA-C-O 120.498 0.189 . . . . 0.0 110.947 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER 49.04 -171.75 0.02 OUTLIER 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.581 1.175 . . . . 0.0 108.377 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.444 ' O ' ' CB ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER 179.11 113.59 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.43 1.081 . . . . 0.0 109.333 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.444 ' CB ' ' O ' ' A' ' 3' ' ' LYS . 0.1 OUTLIER 72.16 94.43 0.08 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.092 . . . . 0.0 111.085 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 1.35 ' CD ' ' HZ3' ' A' ' 10' ' ' LYS . 5.1 pt-20 -99.22 -10.11 22.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 0.0 110.291 -179.897 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . 0.55 ' CE3' ' O ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.571 ' CD2' ' N ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.401 ' O ' ' C ' ' A' ' 9' ' ' PHE . 0.6 OUTLIER -172.1 168.37 5.81 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.433 1.083 . . . . 0.0 110.375 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.401 ' C ' ' O ' ' A' ' 8' ' ' THR . 4.0 t80 -37.49 100.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.578 1.174 . . . . 0.0 110.959 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 1.35 ' HZ3' ' CD ' ' A' ' 5' ' ' GLU . 0.8 OUTLIER -142.28 112.21 6.89 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.293 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.406 ' C ' ' O ' ' A' ' 10' ' ' LYS . 11.7 p -39.18 120.02 0.97 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.406 1.066 . . . . 0.0 109.987 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 3.9 m . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 108.335 179.974 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.246 0 CA-C-O 120.534 0.207 . . . . 0.0 110.995 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 34.9 m -154.97 166.04 34.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 108.26 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.577 ' O ' ' CD2' ' A' ' 4' ' ' PHE . 2.3 mmpt? 70.4 50.29 0.4 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 -179.931 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.577 ' CD2' ' O ' ' A' ' 3' ' ' LYS . 0.5 OUTLIER 162.97 99.43 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.088 . . . . 0.0 110.929 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 1.301 ' CD ' ' HZ3' ' A' ' 10' ' ' LYS . 6.5 pt-20 -114.75 -11.21 12.32 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.459 1.099 . . . . 0.0 110.357 179.916 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . 0.551 ' CE3' ' O ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.691 ' CD1' ' HZ1' ' A' ' 10' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.499 HG23 ' CG ' ' A' ' 9' ' ' PHE . 0.5 OUTLIER -173.05 173.37 3.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 110.457 179.95 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.499 ' CG ' HG23 ' A' ' 8' ' ' THR . 1.7 p90 -37.05 107.09 0.05 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 110.962 -179.94 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 1.301 ' HZ3' ' CD ' ' A' ' 5' ' ' GLU . 0.2 OUTLIER -150.61 85.85 1.38 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.156 . . . . 0.0 109.28 179.998 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 176.53 -72.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.967 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 108.28 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 CA-C-O 120.509 0.195 . . . . 0.0 110.946 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.403 ' C ' ' CB ' ' A' ' 11' ' ' SER . 2.4 p -48.91 -58.62 4.56 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.486 1.116 . . . . 0.0 108.339 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.96 162.06 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 109.283 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.6 t80 64.77 89.93 0.09 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.439 1.087 . . . . 0.0 111.028 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 1.098 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 7.0 pt-20 -111.51 5.9 19.81 Favored 'General case' 0 C--N 1.327 -0.398 0 O-C-N 124.402 1.064 . . . . 0.0 110.28 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . 0.555 ' CE3' ' O ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.585 ' HE2' HG22 ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.646 HG23 ' N ' ' A' ' 9' ' ' PHE . 0.5 OUTLIER -175.35 -179.32 1.28 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.598 1.186 . . . . 0.0 110.385 -179.928 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.646 ' N ' HG23 ' A' ' 8' ' ' THR . 46.6 m-85 -45.27 97.88 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.386 0 O-C-N 124.444 1.09 . . . . 0.0 110.945 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 1.098 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 0.8 OUTLIER -161.91 102.27 1.15 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.481 1.113 . . . . 0.0 109.212 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.403 ' CB ' ' C ' ' A' ' 2' ' ' CYS . 1.3 t -173.67 -179.18 1.75 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.6 1.188 . . . . 0.0 110.01 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.53 0 O-C-N 124.481 1.113 . . . . 0.0 108.255 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.351 0 CA-C-O 120.458 0.171 . . . . 0.0 111.02 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -179.32 125.79 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.388 1.055 . . . . 0.0 108.319 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.564 ' HG3' ' CE2' ' A' ' 9' ' ' PHE . 38.0 mmtm -79.83 -171.12 2.72 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.504 1.127 . . . . 0.0 109.27 -179.931 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 8.7 m-85 54.45 82.82 0.09 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.46 1.1 . . . . 0.0 110.98 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 1.233 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 4.3 mt-10 -107.8 -14.87 14.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 110.28 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.548 ' CD2' ' HB ' ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.655 HG23 ' N ' ' A' ' 9' ' ' PHE . 0.4 OUTLIER -174.34 -178.79 1.47 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.456 1.098 . . . . 0.0 110.377 -179.977 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.655 ' N ' HG23 ' A' ' 8' ' ' THR . 0.9 OUTLIER -67.51 90.21 0.25 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 111.029 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 1.233 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 9.5 pttp -138.8 150.18 45.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 109.339 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 12.7 p -70.77 134.08 47.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.436 1.085 . . . . 0.0 110.035 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 92.5 m . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 108.253 -179.991 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.589 0.233 . . . . 0.0 110.981 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.597 ' O ' ' CZ ' ' A' ' 4' ' ' PHE . 1.3 m -47.22 -86.83 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 108.354 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.568 ' C ' ' CD1' ' A' ' 4' ' ' PHE . 3.1 mtpt 58.33 164.38 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.109 . . . . 0.0 109.229 179.907 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.597 ' CZ ' ' O ' ' A' ' 2' ' ' CYS . 11.0 p90 40.6 74.36 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.441 1.088 . . . . 0.0 110.912 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 1.341 ' CD ' ' HZ2' ' A' ' 10' ' ' LYS . 2.7 mt-10 -104.89 -14.89 15.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.599 1.187 . . . . 0.0 110.286 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.432 ' HE1' ' CG2' ' A' ' 8' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.432 ' CG2' ' HE1' ' A' ' 7' ' ' IAM . 0.6 OUTLIER -168.8 166.61 11.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.569 1.168 . . . . 0.0 110.406 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 15.8 m-85 -65.86 74.8 0.07 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 111.082 179.893 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 1.341 ' HZ2' ' CD ' ' A' ' 5' ' ' GLU . 1.0 OUTLIER -111.23 125.01 53.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 -179.913 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 69.1 p -77.15 168.61 19.78 Favored 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.541 1.151 . . . . 0.0 110.012 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.376 1.048 . . . . 0.0 108.299 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 1.1 m-85 . . . . . 0 N--CA 1.453 -0.288 0 CA-C-O 120.46 0.172 . . . . 0.0 110.913 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 2.8 p -97.52 -58.27 2.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 108.211 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.565 ' HG3' ' CD1' ' A' ' 9' ' ' PHE . 0.0 OUTLIER 41.57 46.45 3.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.538 1.149 . . . . 0.0 109.335 -179.948 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.529 ' CD2' ' O ' ' A' ' 3' ' ' LYS . 0.2 OUTLIER 166.47 97.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.107 . . . . 0.0 111.053 -179.94 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 1.049 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 9.6 pt-20 -115.09 12.73 16.72 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.462 1.101 . . . . 0.0 110.309 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . 0.554 ' CE3' ' O ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.68 HG23 ' N ' ' A' ' 9' ' ' PHE . 0.5 OUTLIER -174.27 -177.39 1.26 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.436 1.085 . . . . 0.0 110.406 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.68 ' N ' HG23 ' A' ' 8' ' ' THR . 0.1 OUTLIER -49.4 90.76 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.452 1.095 . . . . 0.0 110.998 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 1.049 ' NZ ' ' CD ' ' A' ' 5' ' ' GLU . 0.1 OUTLIER -166.39 85.02 0.3 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.571 1.17 . . . . 0.0 109.256 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -168.82 -47.24 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 109.975 179.926 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.437 ' O ' ' NZ ' ' A' ' 3' ' ' LYS . 28.6 p . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 108.349 179.904 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 48.6 p90 . . . . . 0 N--CA 1.454 -0.265 0 CA-C-O 120.591 0.234 . . . . 0.0 111.037 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 99.2 m -99.68 -62.22 1.27 Allowed 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.451 1.094 . . . . 0.0 108.237 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.411 ' HD3' ' N ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER 62.33 139.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.361 1.038 . . . . 0.0 109.186 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.411 ' N ' ' HD3' ' A' ' 3' ' ' LYS . 1.8 m-30 56.31 84.08 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.954 179.94 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 1.26 ' CD ' ' HZ3' ' A' ' 10' ' ' LYS . 8.1 mt-10 -106.17 -13.89 15.3 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.52 1.137 . . . . 0.0 110.289 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . 0.401 ' CE3' ' O ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.447 ' O ' ' N ' ' A' ' 10' ' ' LYS . 0.6 OUTLIER -168.59 166.85 11.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 110.4 -179.974 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.534 ' CG ' ' O ' ' A' ' 9' ' ' PHE . 19.9 t80 -61.39 79.55 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.481 1.113 . . . . 0.0 111.049 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 1.26 ' HZ3' ' CD ' ' A' ' 5' ' ' GLU . 17.6 pttm -114.84 120.93 41.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.401 1.063 . . . . 0.0 109.249 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 85.6 p -76.45 166.36 23.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.568 1.167 . . . . 0.0 110.051 179.902 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 99.2 m . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 108.304 179.952 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . 0.582 ' CD1' ' N ' ' A' ' 2' ' ' CYS . 47.5 p90 . . . . . 0 N--CA 1.452 -0.361 0 CA-C-O 120.529 0.204 . . . . 0.0 111.024 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.582 ' N ' ' CD1' ' A' ' 1' ' ' TYR . 0.0 OUTLIER -46.24 -40.15 11.01 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.515 1.135 . . . . 0.0 108.325 179.958 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.559 ' HB2' ' CD1' ' A' ' 9' ' ' PHE . 0.0 OUTLIER -129.07 157.63 41.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 0.0 109.34 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.411 ' CE2' ' HD1' ' A' ' 6' ' ' DTR . 41.4 t80 57.89 84.83 0.09 Allowed 'General case' 0 C--N 1.323 -0.574 0 O-C-N 124.527 1.142 . . . . 0.0 111.008 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 1.244 ' CD ' ' HZ2' ' A' ' 10' ' ' LYS . 16.0 pt-20 -115.17 8.67 15.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.488 1.118 . . . . 0.0 110.272 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . 0.539 ' CE3' ' O ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.553 ' C ' ' CD1' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.618 HG23 ' N ' ' A' ' 9' ' ' PHE . 0.4 OUTLIER -174.29 179.47 1.83 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.426 1.079 . . . . 0.0 110.471 179.933 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.618 ' N ' HG23 ' A' ' 8' ' ' THR . 5.1 m-30 -46.05 103.34 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.404 1.065 . . . . 0.0 110.996 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 1.244 ' HZ2' ' CD ' ' A' ' 5' ' ' GLU . 0.0 OUTLIER -159.55 105.87 1.67 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.554 1.159 . . . . 0.0 109.329 -179.971 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.0 t -179.46 -70.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.57 1.169 . . . . 0.0 109.914 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 3.6 p . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.548 1.155 . . . . 0.0 108.363 179.91 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 15.8 p90 . . . . . 0 N--CA 1.452 -0.37 0 CA-C-O 120.516 0.198 . . . . 0.0 111.066 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -142.06 -52.28 0.41 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.536 1.147 . . . . 0.0 108.355 179.923 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 77.99 154.76 0.15 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.392 1.057 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 30.2 m-85 61.98 88.03 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 111.08 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 1.351 ' CD ' ' HZ3' ' A' ' 10' ' ' LYS . 3.3 pt-20 -111.43 -6.76 14.42 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.455 1.097 . . . . 0.0 110.3 -179.938 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . 0.502 ' CD2' ' O ' ' A' ' 5' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.823 ' HD1' ' NZ ' ' A' ' 10' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.521 HG23 ' CG ' ' A' ' 9' ' ' PHE . 0.5 OUTLIER -176.61 173.83 1.95 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.503 1.127 . . . . 0.0 110.359 179.927 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.521 ' CG ' HG23 ' A' ' 8' ' ' THR . 3.4 p90 -37.39 97.53 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.12 . . . . 0.0 110.999 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 1.351 ' HZ3' ' CD ' ' A' ' 5' ' ' GLU . 4.7 mtpm? -134.23 61.75 1.67 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.433 1.083 . . . . 0.0 109.415 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 34.8 p 39.24 67.71 0.42 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 110.045 -179.891 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 108.285 179.988 . . . . . . . . 1 1 . 1 stop_ save_