data_1xy4_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 1xy4 _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.274 0 CA-C-O 120.46 0.171 . . . . 0.0 110.972 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.466 ' CB ' ' HA ' ' A' ' 12' ' ' CYS . 12.4 m -83.49 161.03 21.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.594 1.184 . . . . 0.0 108.363 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 2.4 ptpt -158.04 126.95 5.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.266 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . 1.235 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 7.4 mt-10 -101.3 19.45 17.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 110.272 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.568 ' CZ ' ' HB2' ' A' ' 11' ' ' SER . 4.8 m-85 37.73 -151.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.608 1.192 . . . . 0.0 110.936 179.887 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . 0.486 ' O ' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . 0.486 ' C ' ' O ' ' A' ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.88 ' HG1' ' H ' ' A' ' 9' ' ' PHE . 10.1 t -132.08 -135.54 0.19 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 110.392 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.88 ' H ' ' HG1' ' A' ' 8' ' ' THR . 54.6 t80 -44.08 170.06 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 0.0 111.002 -179.908 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 1.235 ' NZ ' ' CD ' ' A' ' 4' ' ' GLU . 4.3 mmtt -125.05 137.12 54.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.542 1.151 . . . . 0.0 109.225 -179.938 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.568 ' HB2' ' CZ ' ' A' ' 5' ' ' PHE . 0.1 OUTLIER -123.65 36.62 4.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 110.053 179.899 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.466 ' HA ' ' CB ' ' A' ' 2' ' ' CYS . 7.4 t . . . . . 1 C--O 1.32 4.81 0 O-C-N 124.446 1.091 . . . . 0.0 108.294 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 CA-C-O 120.547 0.213 . . . . 0.0 111.005 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.2 OUTLIER -60.29 132.51 54.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 108.304 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.38 112.89 4.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.609 1.193 . . . . 0.0 109.238 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . 1.408 ' CD ' ' HZ3' ' A' ' 10' ' ' LYS . 7.7 mt-10 -97.13 29.96 2.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.41 1.069 . . . . 0.0 110.281 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.536 ' N ' ' CD1' ' A' ' 5' ' ' PHE . 2.1 m-85 35.44 -148.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 0.0 110.982 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . 0.525 ' O ' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . 0.525 ' C ' ' O ' ' A' ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.89 ' HG1' ' H ' ' A' ' 9' ' ' PHE . 10.1 t -129.73 -135.91 0.22 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.515 1.135 . . . . 0.0 110.381 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.89 ' H ' ' HG1' ' A' ' 8' ' ' THR . 57.8 t80 -45.05 171.87 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.514 1.133 . . . . 0.0 111.042 -179.907 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 1.408 ' HZ3' ' CD ' ' A' ' 4' ' ' GLU . 1.5 mptp? -129.65 147.47 51.45 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.468 1.105 . . . . 0.0 109.306 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.51 ' HB2' ' CE1' ' A' ' 5' ' ' PHE . 0.5 OUTLIER -141.51 61.11 1.48 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 110.001 -179.948 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 1 C--O 1.319 4.742 0 O-C-N 124.382 1.051 . . . . 0.0 108.305 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . 0.577 ' CE1' ' HE3' ' A' ' 3' ' ' LYS . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.574 0.226 . . . . 0.0 110.919 . . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.412 ' HA ' ' CA ' ' A' ' 12' ' ' CYS . 31.2 m -92.76 110.07 21.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.11 . . . . 0.0 108.279 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.577 ' HE3' ' CE1' ' A' ' 1' ' ' TYR . 1.8 mttt -105.89 128.75 53.97 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.257 -179.907 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . 1.401 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 1.0 OUTLIER -105.67 12.22 31.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.578 1.174 . . . . 0.0 110.291 179.998 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.467 ' O ' ' N ' ' A' ' 7' ' ' IAM . 39.0 m-85 40.94 -162.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 111.119 -179.924 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . 0.562 ' O ' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . 0.562 ' C ' ' O ' ' A' ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.893 ' HG1' ' N ' ' A' ' 9' ' ' PHE . 9.2 t -135.56 -150.26 0.37 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.401 1.063 . . . . 0.0 110.317 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.893 ' N ' ' HG1' ' A' ' 8' ' ' THR . 1.7 p90 -43.45 156.97 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.428 1.08 . . . . 0.0 111.015 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 1.401 ' NZ ' ' CD ' ' A' ' 4' ' ' GLU . 4.2 mmmt -110.46 151.35 27.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.295 -179.946 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -107.69 -81.53 0.56 Allowed 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.542 1.151 . . . . 0.0 110.001 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.412 ' CA ' ' HA ' ' A' ' 2' ' ' CYS . 6.3 t . . . . . 1 C--O 1.319 4.756 0 O-C-N 124.476 1.11 . . . . 0.0 108.337 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 CA-C-O 120.385 0.136 . . . . 0.0 111.095 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -62.56 126.52 27.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.62 1.2 . . . . 0.0 108.269 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.436 ' HD2' ' CZ ' ' A' ' 5' ' ' PHE . 0.0 OUTLIER -141.69 111.06 6.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.403 1.064 . . . . 0.0 109.262 179.963 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . 1.31 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 6.7 mt-10 -86.77 11.31 13.46 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.387 1.054 . . . . 0.0 110.353 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.671 ' CD2' ' CE1' ' A' ' 9' ' ' PHE . 77.5 m-85 42.38 -160.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 111.047 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . 0.574 ' O ' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . 0.574 ' C ' ' O ' ' A' ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.915 ' HG1' ' N ' ' A' ' 9' ' ' PHE . 10.2 t -133.59 -142.57 0.2 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.44 1.087 . . . . 0.0 110.325 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.915 ' N ' ' HG1' ' A' ' 8' ' ' THR . 4.7 p90 -51.32 173.77 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.446 1.091 . . . . 0.0 111.01 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 1.31 ' NZ ' ' CD ' ' A' ' 4' ' ' GLU . 6.3 mmtt -121.3 138.84 54.06 Favored 'General case' 0 C--N 1.323 -0.568 0 O-C-N 124.507 1.129 . . . . 0.0 109.249 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.629 ' HB2' ' CE2' ' A' ' 5' ' ' PHE . 11.0 m -132.18 67.67 1.52 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.438 1.086 . . . . 0.0 110.034 179.927 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 1 C--O 1.32 4.81 0 O-C-N 124.456 1.097 . . . . 0.0 108.307 179.931 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.252 0 CA-C-O 120.592 0.234 . . . . 0.0 110.942 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 9.2 m -85.73 97.11 9.96 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.36 1.037 . . . . 0.0 108.363 179.911 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.601 ' O ' ' CE1' ' A' ' 5' ' ' PHE . 9.9 mtmm -99.06 105.56 17.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 0.0 109.244 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . 1.268 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 4.6 mt-10 -85.72 9.27 16.86 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.45 1.094 . . . . 0.0 110.318 179.939 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.601 ' CE1' ' O ' ' A' ' 3' ' ' LYS . 13.4 m-85 39.77 -155.15 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.423 1.077 . . . . 0.0 110.97 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . 0.564 ' O ' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . 0.564 ' C ' ' O ' ' A' ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.853 ' HG1' ' N ' ' A' ' 9' ' ' PHE . 9.1 t -131.21 -136.99 0.2 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.414 1.071 . . . . 0.0 110.354 -179.859 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.853 ' N ' ' HG1' ' A' ' 8' ' ' THR . 6.9 p90 -59.81 160.43 7.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 111.086 179.934 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 1.268 ' NZ ' ' CD ' ' A' ' 4' ' ' GLU . 6.1 mmtt -108.79 137.53 46.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.556 1.16 . . . . 0.0 109.334 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 36.4 t -121.5 41.9 3.23 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.412 1.07 . . . . 0.0 109.964 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 21.6 t . . . . . 1 C--O 1.319 4.72 0 O-C-N 124.553 1.158 . . . . 0.0 108.284 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 CA-C-O 120.493 0.187 . . . . 0.0 111.032 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -61.92 134.66 56.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.43 1.081 . . . . 0.0 108.284 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.03 111.83 3.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.261 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . 1.462 ' CD ' ' HZ3' ' A' ' 10' ' ' LYS . 10.9 mt-10 -89.81 19.82 4.52 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.334 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.509 ' O ' ' N ' ' A' ' 7' ' ' IAM . 4.2 m-85 39.78 -161.02 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.517 1.136 . . . . 0.0 111.002 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . 0.622 ' O ' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . 0.622 ' C ' ' O ' ' A' ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.88 ' HG1' ' N ' ' A' ' 9' ' ' PHE . 9.8 t -134.14 -139.59 0.18 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.505 1.128 . . . . 0.0 110.393 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.88 ' N ' ' HG1' ' A' ' 8' ' ' THR . 10.5 p90 -58.26 162.02 3.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 111.055 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 1.462 ' HZ3' ' CD ' ' A' ' 4' ' ' GLU . 1.5 mptp? -110.05 151.39 27.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.222 -179.933 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.41 ' HB3' ' CZ ' ' A' ' 5' ' ' PHE . 9.1 t -147.72 68.36 1.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.524 1.14 . . . . 0.0 109.993 179.909 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 1 C--O 1.321 4.865 0 O-C-N 124.566 1.166 . . . . 0.0 108.371 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.387 0.137 . . . . 0.0 110.964 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . 0.486 ' CB ' ' HA ' ' A' ' 12' ' ' CYS . 7.0 m -92.44 166.64 12.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.538 1.149 . . . . 0.0 108.243 -179.932 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 2.4 pttt -149.9 138.37 20.66 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 109.386 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . 1.255 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 9.0 mt-10 -104.76 13.62 31.06 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.426 1.079 . . . . 0.0 110.353 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.513 ' C ' ' CG ' ' A' ' 6' ' ' DTR . 9.4 m-85 44.39 -153.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 111.029 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . 0.513 ' CG ' ' C ' ' A' ' 5' ' ' PHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . 0.453 ' N ' ' O ' ' A' ' 5' ' ' PHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.876 ' HG1' ' N ' ' A' ' 9' ' ' PHE . 10.2 t -129.57 -138.84 0.22 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.445 1.091 . . . . 0.0 110.383 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.876 ' N ' ' HG1' ' A' ' 8' ' ' THR . 5.4 p90 -57.73 154.14 12.32 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.409 1.068 . . . . 0.0 110.948 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 1.255 ' NZ ' ' CD ' ' A' ' 4' ' ' GLU . 4.2 mmtt -103.07 140.91 36.69 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 109.245 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.645 ' O ' ' O ' ' A' ' 12' ' ' CYS . 0.1 OUTLIER -99.38 -57.94 2.04 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.448 1.092 . . . . 0.0 109.996 179.947 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.645 ' O ' ' O ' ' A' ' 11' ' ' SER . 1.2 t . . . . . 1 C--O 1.321 4.827 0 O-C-N 124.465 1.103 . . . . 0.0 108.324 -179.903 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . 0.418 ' CD1' ' N ' ' A' ' 1' ' ' TYR . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.565 0.221 . . . . 0.0 110.916 . . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -65.29 128.95 37.95 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.508 1.13 . . . . 0.0 108.303 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -154.43 113.03 3.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.576 1.172 . . . . 0.0 109.31 179.895 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . 1.31 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 13.6 mt-10 -89.27 17.32 6.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.595 1.185 . . . . 0.0 110.278 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.544 ' CE1' ' HB2' ' A' ' 11' ' ' SER . 51.2 m-85 43.34 -159.1 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.515 1.135 . . . . 0.0 111.073 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . 0.602 ' O ' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . 0.602 ' C ' ' O ' ' A' ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.897 ' HG1' ' N ' ' A' ' 9' ' ' PHE . 9.7 t -134.66 -141.11 0.18 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.449 1.093 . . . . 0.0 110.401 179.9 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.897 ' N ' ' HG1' ' A' ' 8' ' ' THR . 6.2 p90 -53.84 175.3 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.473 1.108 . . . . 0.0 111.006 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 1.31 ' NZ ' ' CD ' ' A' ' 4' ' ' GLU . 2.4 mptp? -123.22 148.24 46.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.576 1.172 . . . . 0.0 109.258 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.544 ' HB2' ' CE1' ' A' ' 5' ' ' PHE . 19.7 m -138.36 53.02 1.81 Allowed 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.442 1.089 . . . . 0.0 110.012 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 1.1 t . . . . . 1 C--O 1.32 4.767 0 O-C-N 124.51 1.131 . . . . 0.0 108.271 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.451 -0.396 0 CA-C-O 120.412 0.149 . . . . 0.0 111.019 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 1.3 m -57.96 129.4 41.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.59 1.181 . . . . 0.0 108.291 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 3.2 pttt -153.35 129.46 10.39 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . 1.484 ' CD ' ' HZ3' ' A' ' 10' ' ' LYS . 17.1 mt-10 -102.72 16.9 25.16 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.202 -179.883 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.516 ' C ' ' CG ' ' A' ' 6' ' ' DTR . 4.2 m-85 44.18 -152.72 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 111.028 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . 0.516 ' CG ' ' C ' ' A' ' 5' ' ' PHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . 0.485 ' N ' ' O ' ' A' ' 5' ' ' PHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.879 ' HG1' ' N ' ' A' ' 9' ' ' PHE . 9.8 t -130.31 -140.3 0.22 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.424 1.077 . . . . 0.0 110.348 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.879 ' N ' ' HG1' ' A' ' 8' ' ' THR . 5.4 p90 -56.72 152.56 12.05 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.406 1.066 . . . . 0.0 111.016 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 1.484 ' HZ3' ' CD ' ' A' ' 4' ' ' GLU . 1.5 mptp? -101.89 146.62 27.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.234 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 39.2 t -133.67 54.51 1.95 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.431 1.082 . . . . 0.0 109.966 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 54.0 m . . . . . 1 C--O 1.32 4.765 0 O-C-N 124.53 1.144 . . . . 0.0 108.279 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.438 0.161 . . . . 0.0 111.054 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -146.47 121.48 10.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 108.365 179.884 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.487 ' O ' ' CE1' ' A' ' 5' ' ' PHE . 4.3 mtmt -123.4 97.39 5.38 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.562 1.163 . . . . 0.0 109.368 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . 1.451 ' CD ' ' HZ3' ' A' ' 10' ' ' LYS . 7.6 mt-10 -91.99 15.2 13.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 110.242 -179.933 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.537 ' O ' ' N ' ' A' ' 7' ' ' IAM . 4.1 m-85 37.28 -157.59 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.645 1.216 . . . . 0.0 110.941 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' DTR . . . . . 0.57 ' O ' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' IAM . . . . . 0.698 ' CZ ' HK22 ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.84 ' HG1' ' H ' ' A' ' 9' ' ' PHE . 11.3 t -137.48 -138.64 0.14 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.493 1.121 . . . . 0.0 110.354 -179.944 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.84 ' H ' ' HG1' ' A' ' 8' ' ' THR . 51.2 t80 -43.9 169.28 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 111.059 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 1.451 ' HZ3' ' CD ' ' A' ' 4' ' ' GLU . 1.1 mptp? -124.33 149.71 46.3 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.483 1.114 . . . . 0.0 109.355 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 29.0 t -142.48 53.47 1.43 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 110.008 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 13.9 m . . . . . 1 C--O 1.319 4.746 0 O-C-N 124.552 1.158 . . . . 0.0 108.276 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.274 0 CA-C-O 120.46 0.171 . . . . 0.0 110.972 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.468 ' CB ' ' HA ' ' A' ' 12' ' ' CYS . 12.4 m -83.49 161.03 21.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.594 1.184 . . . . 0.0 108.363 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 2.4 ptpt -158.04 126.95 5.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.266 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLU . . . . . 1.235 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 7.4 mt-10 -101.3 19.45 17.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 110.272 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.695 ' HB2' HG22 ' A' ' 8' ' ' THR . 4.8 m-85 37.73 -151.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.608 1.192 . . . . 0.0 110.936 179.887 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' DTR . . . . . 0.486 ' O ' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.486 ' C ' ' O ' ' A' ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.695 HG22 ' HB2' ' A' ' 5' ' ' PHE . 10.1 t -132.08 -135.54 0.19 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 110.392 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.618 ' N ' HG23 ' A' ' 8' ' ' THR . 54.6 t80 -44.08 170.06 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 0.0 111.002 -179.908 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 1.235 ' NZ ' ' CD ' ' A' ' 4' ' ' GLU . 4.3 mmtt -125.05 137.12 54.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.542 1.151 . . . . 0.0 109.225 -179.938 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.544 ' HB2' ' CE1' ' A' ' 5' ' ' PHE . 0.1 OUTLIER -123.65 36.62 4.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 110.053 179.899 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.468 ' HA ' ' CB ' ' A' ' 2' ' ' CYS . 7.4 t . . . . . 1 C--O 1.32 4.81 0 O-C-N 124.446 1.091 . . . . 0.0 108.294 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 CA-C-O 120.547 0.213 . . . . 0.0 111.005 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.2 OUTLIER -60.29 132.51 54.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 108.304 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.38 112.89 4.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.609 1.193 . . . . 0.0 109.238 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' GLU . . . . . 1.391 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 7.7 mt-10 -97.13 29.96 2.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.41 1.069 . . . . 0.0 110.281 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.562 ' HB2' HG22 ' A' ' 8' ' ' THR . 2.1 m-85 35.44 -148.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 0.0 110.982 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' DTR . . . . . 0.525 ' O ' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.525 ' C ' ' O ' ' A' ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.599 HG23 ' N ' ' A' ' 9' ' ' PHE . 10.1 t -129.73 -135.91 0.22 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.515 1.135 . . . . 0.0 110.381 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.6 ' CZ ' ' O ' ' A' ' 10' ' ' LYS . 57.8 t80 -45.05 171.87 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.514 1.133 . . . . 0.0 111.042 -179.907 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 1.391 ' NZ ' ' CD ' ' A' ' 4' ' ' GLU . 1.5 mptp? -129.65 147.47 51.45 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.468 1.105 . . . . 0.0 109.306 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.489 ' HB2' ' CE1' ' A' ' 5' ' ' PHE . 0.5 OUTLIER -141.51 61.11 1.48 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 110.001 -179.948 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 1 C--O 1.319 4.742 0 O-C-N 124.382 1.051 . . . . 0.0 108.305 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 1' ' ' TYR . . . . . 0.576 ' CE1' ' HE3' ' A' ' 3' ' ' LYS . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.574 0.226 . . . . 0.0 110.919 . . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.412 ' HA ' ' CB ' ' A' ' 12' ' ' CYS . 31.2 m -92.76 110.07 21.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.11 . . . . 0.0 108.279 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.576 ' HE3' ' CE1' ' A' ' 1' ' ' TYR . 1.8 mttt -105.89 128.75 53.97 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.257 -179.907 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' GLU . . . . . 1.401 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 1.0 OUTLIER -105.67 12.22 31.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.578 1.174 . . . . 0.0 110.291 179.998 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.617 ' HB2' HG22 ' A' ' 8' ' ' THR . 39.0 m-85 40.94 -162.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 111.119 -179.924 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' DTR . . . . . 0.562 ' O ' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.562 ' C ' ' O ' ' A' ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.617 HG22 ' HB2' ' A' ' 5' ' ' PHE . 9.2 t -135.56 -150.26 0.37 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.401 1.063 . . . . 0.0 110.317 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.443 ' N ' ' OG1' ' A' ' 8' ' ' THR . 1.7 p90 -43.45 156.97 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.428 1.08 . . . . 0.0 111.015 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 1.401 ' NZ ' ' CD ' ' A' ' 4' ' ' GLU . 4.2 mmmt -110.46 151.35 27.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.295 -179.946 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -107.69 -81.53 0.56 Allowed 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.542 1.151 . . . . 0.0 110.001 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.412 ' CB ' ' HA ' ' A' ' 2' ' ' CYS . 6.3 t . . . . . 1 C--O 1.319 4.756 0 O-C-N 124.476 1.11 . . . . 0.0 108.337 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 CA-C-O 120.385 0.136 . . . . 0.0 111.095 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -62.56 126.52 27.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.62 1.2 . . . . 0.0 108.269 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.438 ' HD2' ' CZ ' ' A' ' 5' ' ' PHE . 0.0 OUTLIER -141.69 111.06 6.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.403 1.064 . . . . 0.0 109.262 179.963 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 4' ' ' GLU . . . . . 1.395 ' CD ' ' HZ2' ' A' ' 10' ' ' LYS . 6.7 mt-10 -86.77 11.31 13.46 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.387 1.054 . . . . 0.0 110.353 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.672 ' HB2' HG22 ' A' ' 8' ' ' THR . 77.5 m-85 42.38 -160.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 111.047 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' DTR . . . . . 0.574 ' O ' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.574 ' C ' ' O ' ' A' ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.672 HG22 ' HB2' ' A' ' 5' ' ' PHE . 10.2 t -133.59 -142.57 0.2 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.44 1.087 . . . . 0.0 110.325 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.671 ' CE1' ' CD2' ' A' ' 5' ' ' PHE . 4.7 p90 -51.32 173.77 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.446 1.091 . . . . 0.0 111.01 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 1.395 ' HZ2' ' CD ' ' A' ' 4' ' ' GLU . 6.3 mmtt -121.3 138.84 54.06 Favored 'General case' 0 C--N 1.323 -0.568 0 O-C-N 124.507 1.129 . . . . 0.0 109.249 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.607 ' HB2' ' CE2' ' A' ' 5' ' ' PHE . 11.0 m -132.18 67.67 1.52 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.438 1.086 . . . . 0.0 110.034 179.927 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 1 C--O 1.32 4.81 0 O-C-N 124.456 1.097 . . . . 0.0 108.307 179.931 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 1' ' ' TYR . . . . . 0.545 ' CD1' ' N ' ' A' ' 1' ' ' TYR . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.252 0 CA-C-O 120.592 0.234 . . . . 0.0 110.942 . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 9.2 m -85.73 97.11 9.96 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.36 1.037 . . . . 0.0 108.363 179.911 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.601 ' O ' ' CE1' ' A' ' 5' ' ' PHE . 9.9 mtmm -99.06 105.56 17.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 0.0 109.244 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' GLU . . . . . 1.268 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 4.6 mt-10 -85.72 9.27 16.86 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.45 1.094 . . . . 0.0 110.318 179.939 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.747 ' HB2' HG22 ' A' ' 8' ' ' THR . 13.4 m-85 39.77 -155.15 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.423 1.077 . . . . 0.0 110.97 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' DTR . . . . . 0.564 ' O ' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.564 ' C ' ' O ' ' A' ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.747 HG22 ' HB2' ' A' ' 5' ' ' PHE . 9.1 t -131.21 -136.99 0.2 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.414 1.071 . . . . 0.0 110.354 -179.859 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.614 ' N ' HG23 ' A' ' 8' ' ' THR . 6.9 p90 -59.81 160.43 7.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 111.086 179.934 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 1.268 ' NZ ' ' CD ' ' A' ' 4' ' ' GLU . 6.1 mmtt -108.79 137.53 46.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.556 1.16 . . . . 0.0 109.334 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 36.4 t -121.5 41.9 3.23 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.412 1.07 . . . . 0.0 109.964 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 21.6 t . . . . . 1 C--O 1.319 4.72 0 O-C-N 124.553 1.158 . . . . 0.0 108.284 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 CA-C-O 120.493 0.187 . . . . 0.0 111.032 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -61.92 134.66 56.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.43 1.081 . . . . 0.0 108.284 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.03 111.83 3.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.261 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' GLU . . . . . 1.076 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 10.9 mt-10 -89.81 19.82 4.52 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.334 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.643 ' HB2' HG22 ' A' ' 8' ' ' THR . 4.2 m-85 39.78 -161.02 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.517 1.136 . . . . 0.0 111.002 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' DTR . . . . . 0.622 ' O ' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.622 ' C ' ' O ' ' A' ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.643 HG22 ' HB2' ' A' ' 5' ' ' PHE . 9.8 t -134.14 -139.59 0.18 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.505 1.128 . . . . 0.0 110.393 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.57 ' N ' HG23 ' A' ' 8' ' ' THR . 10.5 p90 -58.26 162.02 3.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 111.055 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 1.076 ' NZ ' ' CD ' ' A' ' 4' ' ' GLU . 1.5 mptp? -110.05 151.39 27.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.222 -179.933 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 9.1 t -147.72 68.36 1.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.524 1.14 . . . . 0.0 109.993 179.909 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 1 C--O 1.321 4.865 0 O-C-N 124.566 1.166 . . . . 0.0 108.371 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.387 0.137 . . . . 0.0 110.964 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' CYS . . . . . 0.48 ' CB ' ' HA ' ' A' ' 12' ' ' CYS . 7.0 m -92.44 166.64 12.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.538 1.149 . . . . 0.0 108.243 -179.932 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 2.4 pttt -149.9 138.37 20.66 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 109.386 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' GLU . . . . . 1.255 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 9.0 mt-10 -104.76 13.62 31.06 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.426 1.079 . . . . 0.0 110.353 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.762 ' HB2' HG22 ' A' ' 8' ' ' THR . 9.4 m-85 44.39 -153.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 111.029 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' DTR . . . . . 0.513 ' CG ' ' C ' ' A' ' 5' ' ' PHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.483 ' N ' ' O ' ' A' ' 5' ' ' PHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.762 HG22 ' HB2' ' A' ' 5' ' ' PHE . 10.2 t -129.57 -138.84 0.22 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.445 1.091 . . . . 0.0 110.383 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.567 ' N ' HG23 ' A' ' 8' ' ' THR . 5.4 p90 -57.73 154.14 12.32 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.409 1.068 . . . . 0.0 110.948 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 1.255 ' NZ ' ' CD ' ' A' ' 4' ' ' GLU . 4.2 mmtt -103.07 140.91 36.69 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 109.245 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.645 ' O ' ' O ' ' A' ' 12' ' ' CYS . 0.1 OUTLIER -99.38 -57.94 2.04 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.448 1.092 . . . . 0.0 109.996 179.947 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.645 ' O ' ' O ' ' A' ' 11' ' ' SER . 1.2 t . . . . . 1 C--O 1.321 4.827 0 O-C-N 124.465 1.103 . . . . 0.0 108.324 -179.903 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.565 0.221 . . . . 0.0 110.916 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -65.29 128.95 37.95 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.508 1.13 . . . . 0.0 108.303 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -154.43 113.03 3.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.576 1.172 . . . . 0.0 109.31 179.895 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' GLU . . . . . 1.393 ' CD ' ' HZ3' ' A' ' 10' ' ' LYS . 13.6 mt-10 -89.27 17.32 6.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.595 1.185 . . . . 0.0 110.278 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.653 ' HB2' HG22 ' A' ' 8' ' ' THR . 51.2 m-85 43.34 -159.1 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.515 1.135 . . . . 0.0 111.073 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' DTR . . . . . 0.602 ' O ' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.602 ' C ' ' O ' ' A' ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.653 HG22 ' HB2' ' A' ' 5' ' ' PHE . 9.7 t -134.66 -141.11 0.18 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.449 1.093 . . . . 0.0 110.401 179.9 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.54 ' N ' HG23 ' A' ' 8' ' ' THR . 6.2 p90 -53.84 175.3 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.473 1.108 . . . . 0.0 111.006 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 1.393 ' HZ3' ' CD ' ' A' ' 4' ' ' GLU . 2.4 mptp? -123.22 148.24 46.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.576 1.172 . . . . 0.0 109.258 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.521 ' HB2' ' CE1' ' A' ' 5' ' ' PHE . 19.7 m -138.36 53.02 1.81 Allowed 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.442 1.089 . . . . 0.0 110.012 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 1.1 t . . . . . 1 C--O 1.32 4.767 0 O-C-N 124.51 1.131 . . . . 0.0 108.271 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.451 -0.396 0 CA-C-O 120.412 0.149 . . . . 0.0 111.019 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 1.3 m -57.96 129.4 41.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.59 1.181 . . . . 0.0 108.291 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 3.2 pttt -153.35 129.46 10.39 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' GLU . . . . . 1.274 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 17.1 mt-10 -102.72 16.9 25.16 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.202 -179.883 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.723 ' HB2' HG22 ' A' ' 8' ' ' THR . 4.2 m-85 44.18 -152.72 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 111.028 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' DTR . . . . . 0.516 ' CG ' ' C ' ' A' ' 5' ' ' PHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.503 ' N ' ' O ' ' A' ' 5' ' ' PHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.723 HG22 ' HB2' ' A' ' 5' ' ' PHE . 9.8 t -130.31 -140.3 0.22 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.424 1.077 . . . . 0.0 110.348 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.554 ' N ' HG23 ' A' ' 8' ' ' THR . 5.4 p90 -56.72 152.56 12.05 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.406 1.066 . . . . 0.0 111.016 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 1.274 ' NZ ' ' CD ' ' A' ' 4' ' ' GLU . 1.5 mptp? -101.89 146.62 27.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.234 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 39.2 t -133.67 54.51 1.95 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.431 1.082 . . . . 0.0 109.966 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 54.0 m . . . . . 1 C--O 1.32 4.765 0 O-C-N 124.53 1.144 . . . . 0.0 108.279 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.438 0.161 . . . . 0.0 111.054 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -146.47 121.48 10.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 108.365 179.884 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.487 ' O ' ' CE1' ' A' ' 5' ' ' PHE . 4.3 mtmt -123.4 97.39 5.38 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.562 1.163 . . . . 0.0 109.368 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' GLU . . . . . 1.315 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 7.6 mt-10 -91.99 15.2 13.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 110.242 -179.933 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.621 ' HB2' HG22 ' A' ' 8' ' ' THR . 4.1 m-85 37.28 -157.59 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.645 1.216 . . . . 0.0 110.941 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' DTR . . . . . 0.57 ' O ' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' IAM . . . . . 0.709 ' CZ ' HK22 ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.656 HG23 ' N ' ' A' ' 9' ' ' PHE . 11.3 t -137.48 -138.64 0.14 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.493 1.121 . . . . 0.0 110.354 -179.944 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.656 ' N ' HG23 ' A' ' 8' ' ' THR . 51.2 t80 -43.9 169.28 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 111.059 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 1.315 ' NZ ' ' CD ' ' A' ' 4' ' ' GLU . 1.1 mptp? -124.33 149.71 46.3 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.483 1.114 . . . . 0.0 109.355 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 29.0 t -142.48 53.47 1.43 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 110.008 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 13.9 m . . . . . 1 C--O 1.319 4.746 0 O-C-N 124.552 1.158 . . . . 0.0 108.276 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.274 0 CA-C-O 120.46 0.171 . . . . 0.0 110.972 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.468 ' CB ' ' HA ' ' A' ' 12' ' ' CYS . 12.4 m -83.49 161.03 21.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.594 1.184 . . . . 0.0 108.363 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 2.4 ptpt -158.04 126.95 5.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.266 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . 1.235 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 7.4 mt-10 -101.3 19.45 17.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 110.272 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.695 ' HB2' HG22 ' A' ' 8' ' ' THR . 4.8 m-85 37.73 -151.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.608 1.192 . . . . 0.0 110.936 179.887 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . 0.486 ' O ' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.486 ' C ' ' O ' ' A' ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.695 HG22 ' HB2' ' A' ' 5' ' ' PHE . 10.1 t -132.08 -135.54 0.19 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 110.392 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.618 ' N ' HG23 ' A' ' 8' ' ' THR . 54.6 t80 -44.08 170.06 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 0.0 111.002 -179.908 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 1.235 ' NZ ' ' CD ' ' A' ' 4' ' ' GLU . 4.3 mmtt -125.05 137.12 54.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.542 1.151 . . . . 0.0 109.225 -179.938 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.544 ' HB2' ' CE1' ' A' ' 5' ' ' PHE . 0.1 OUTLIER -123.65 36.62 4.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 110.053 179.899 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.468 ' HA ' ' CB ' ' A' ' 2' ' ' CYS . 7.4 t . . . . . 1 C--O 1.32 4.81 0 O-C-N 124.446 1.091 . . . . 0.0 108.294 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 CA-C-O 120.547 0.213 . . . . 0.0 111.005 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.2 OUTLIER -60.29 132.51 54.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 108.304 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.38 112.89 4.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.609 1.193 . . . . 0.0 109.238 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . 1.391 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 7.7 mt-10 -97.13 29.96 2.94 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.41 1.069 . . . . 0.0 110.281 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.562 ' HB2' HG22 ' A' ' 8' ' ' THR . 2.1 m-85 35.44 -148.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 0.0 110.982 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . 0.525 ' O ' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.525 ' C ' ' O ' ' A' ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.599 HG23 ' N ' ' A' ' 9' ' ' PHE . 10.1 t -129.73 -135.91 0.22 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.515 1.135 . . . . 0.0 110.381 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.6 ' CZ ' ' O ' ' A' ' 10' ' ' LYS . 57.8 t80 -45.05 171.87 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.514 1.133 . . . . 0.0 111.042 -179.907 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 1.391 ' NZ ' ' CD ' ' A' ' 4' ' ' GLU . 1.5 mptp? -129.65 147.47 51.45 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.468 1.105 . . . . 0.0 109.306 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.489 ' HB2' ' CE1' ' A' ' 5' ' ' PHE . 0.5 OUTLIER -141.51 61.11 1.48 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 110.001 -179.948 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 1 C--O 1.319 4.742 0 O-C-N 124.382 1.051 . . . . 0.0 108.305 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . 0.576 ' CE1' ' HE3' ' A' ' 3' ' ' LYS . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.574 0.226 . . . . 0.0 110.919 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.412 ' HA ' ' CB ' ' A' ' 12' ' ' CYS . 31.2 m -92.76 110.07 21.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.11 . . . . 0.0 108.279 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.576 ' HE3' ' CE1' ' A' ' 1' ' ' TYR . 1.8 mttt -105.89 128.75 53.97 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.257 -179.907 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . 1.401 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 1.0 OUTLIER -105.67 12.22 31.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.578 1.174 . . . . 0.0 110.291 179.998 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.617 ' HB2' HG22 ' A' ' 8' ' ' THR . 39.0 m-85 40.94 -162.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 111.119 -179.924 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . 0.562 ' O ' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.562 ' C ' ' O ' ' A' ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.617 HG22 ' HB2' ' A' ' 5' ' ' PHE . 9.2 t -135.56 -150.26 0.37 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.401 1.063 . . . . 0.0 110.317 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.443 ' N ' ' OG1' ' A' ' 8' ' ' THR . 1.7 p90 -43.45 156.97 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.428 1.08 . . . . 0.0 111.015 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 1.401 ' NZ ' ' CD ' ' A' ' 4' ' ' GLU . 4.2 mmmt -110.46 151.35 27.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.295 -179.946 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -107.69 -81.53 0.56 Allowed 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.542 1.151 . . . . 0.0 110.001 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.412 ' CB ' ' HA ' ' A' ' 2' ' ' CYS . 6.3 t . . . . . 1 C--O 1.319 4.756 0 O-C-N 124.476 1.11 . . . . 0.0 108.337 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 CA-C-O 120.385 0.136 . . . . 0.0 111.095 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -62.56 126.52 27.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.62 1.2 . . . . 0.0 108.269 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.438 ' HD2' ' CZ ' ' A' ' 5' ' ' PHE . 0.0 OUTLIER -141.69 111.06 6.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.403 1.064 . . . . 0.0 109.262 179.963 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . 1.395 ' CD ' ' HZ2' ' A' ' 10' ' ' LYS . 6.7 mt-10 -86.77 11.31 13.46 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.387 1.054 . . . . 0.0 110.353 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.672 ' HB2' HG22 ' A' ' 8' ' ' THR . 77.5 m-85 42.38 -160.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 111.047 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . 0.574 ' O ' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.574 ' C ' ' O ' ' A' ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.672 HG22 ' HB2' ' A' ' 5' ' ' PHE . 10.2 t -133.59 -142.57 0.2 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.44 1.087 . . . . 0.0 110.325 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.671 ' CE1' ' CD2' ' A' ' 5' ' ' PHE . 4.7 p90 -51.32 173.77 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.446 1.091 . . . . 0.0 111.01 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 1.395 ' HZ2' ' CD ' ' A' ' 4' ' ' GLU . 6.3 mmtt -121.3 138.84 54.06 Favored 'General case' 0 C--N 1.323 -0.568 0 O-C-N 124.507 1.129 . . . . 0.0 109.249 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.607 ' HB2' ' CE2' ' A' ' 5' ' ' PHE . 11.0 m -132.18 67.67 1.52 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.438 1.086 . . . . 0.0 110.034 179.927 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 1 C--O 1.32 4.81 0 O-C-N 124.456 1.097 . . . . 0.0 108.307 179.931 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . 0.545 ' CD1' ' N ' ' A' ' 1' ' ' TYR . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.252 0 CA-C-O 120.592 0.234 . . . . 0.0 110.942 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 9.2 m -85.73 97.11 9.96 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.36 1.037 . . . . 0.0 108.363 179.911 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.601 ' O ' ' CE1' ' A' ' 5' ' ' PHE . 9.9 mtmm -99.06 105.56 17.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 0.0 109.244 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . 1.268 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 4.6 mt-10 -85.72 9.27 16.86 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.45 1.094 . . . . 0.0 110.318 179.939 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.747 ' HB2' HG22 ' A' ' 8' ' ' THR . 13.4 m-85 39.77 -155.15 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.423 1.077 . . . . 0.0 110.97 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . 0.564 ' O ' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.564 ' C ' ' O ' ' A' ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.747 HG22 ' HB2' ' A' ' 5' ' ' PHE . 9.1 t -131.21 -136.99 0.2 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.414 1.071 . . . . 0.0 110.354 -179.859 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.614 ' N ' HG23 ' A' ' 8' ' ' THR . 6.9 p90 -59.81 160.43 7.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 111.086 179.934 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 1.268 ' NZ ' ' CD ' ' A' ' 4' ' ' GLU . 6.1 mmtt -108.79 137.53 46.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.556 1.16 . . . . 0.0 109.334 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 36.4 t -121.5 41.9 3.23 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.412 1.07 . . . . 0.0 109.964 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 21.6 t . . . . . 1 C--O 1.319 4.72 0 O-C-N 124.553 1.158 . . . . 0.0 108.284 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 CA-C-O 120.493 0.187 . . . . 0.0 111.032 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -61.92 134.66 56.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.43 1.081 . . . . 0.0 108.284 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.03 111.83 3.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 109.261 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . 1.076 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 10.9 mt-10 -89.81 19.82 4.52 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.334 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.643 ' HB2' HG22 ' A' ' 8' ' ' THR . 4.2 m-85 39.78 -161.02 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.517 1.136 . . . . 0.0 111.002 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . 0.622 ' O ' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.622 ' C ' ' O ' ' A' ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.643 HG22 ' HB2' ' A' ' 5' ' ' PHE . 9.8 t -134.14 -139.59 0.18 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.505 1.128 . . . . 0.0 110.393 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.57 ' N ' HG23 ' A' ' 8' ' ' THR . 10.5 p90 -58.26 162.02 3.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 111.055 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 1.076 ' NZ ' ' CD ' ' A' ' 4' ' ' GLU . 1.5 mptp? -110.05 151.39 27.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.222 -179.933 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 9.1 t -147.72 68.36 1.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.524 1.14 . . . . 0.0 109.993 179.909 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 1 C--O 1.321 4.865 0 O-C-N 124.566 1.166 . . . . 0.0 108.371 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.387 0.137 . . . . 0.0 110.964 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . 0.48 ' CB ' ' HA ' ' A' ' 12' ' ' CYS . 7.0 m -92.44 166.64 12.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.538 1.149 . . . . 0.0 108.243 -179.932 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 2.4 pttt -149.9 138.37 20.66 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 109.386 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . 1.255 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 9.0 mt-10 -104.76 13.62 31.06 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.426 1.079 . . . . 0.0 110.353 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.762 ' HB2' HG22 ' A' ' 8' ' ' THR . 9.4 m-85 44.39 -153.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 111.029 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . 0.513 ' CG ' ' C ' ' A' ' 5' ' ' PHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.483 ' N ' ' O ' ' A' ' 5' ' ' PHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.762 HG22 ' HB2' ' A' ' 5' ' ' PHE . 10.2 t -129.57 -138.84 0.22 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.445 1.091 . . . . 0.0 110.383 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.567 ' N ' HG23 ' A' ' 8' ' ' THR . 5.4 p90 -57.73 154.14 12.32 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.409 1.068 . . . . 0.0 110.948 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 1.255 ' NZ ' ' CD ' ' A' ' 4' ' ' GLU . 4.2 mmtt -103.07 140.91 36.69 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 109.245 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.645 ' O ' ' O ' ' A' ' 12' ' ' CYS . 0.1 OUTLIER -99.38 -57.94 2.04 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.448 1.092 . . . . 0.0 109.996 179.947 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.645 ' O ' ' O ' ' A' ' 11' ' ' SER . 1.2 t . . . . . 1 C--O 1.321 4.827 0 O-C-N 124.465 1.103 . . . . 0.0 108.324 -179.903 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.565 0.221 . . . . 0.0 110.916 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -65.29 128.95 37.95 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.508 1.13 . . . . 0.0 108.303 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -154.43 113.03 3.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.576 1.172 . . . . 0.0 109.31 179.895 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . 1.393 ' CD ' ' HZ3' ' A' ' 10' ' ' LYS . 13.6 mt-10 -89.27 17.32 6.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.595 1.185 . . . . 0.0 110.278 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.653 ' HB2' HG22 ' A' ' 8' ' ' THR . 51.2 m-85 43.34 -159.1 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.515 1.135 . . . . 0.0 111.073 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . 0.602 ' O ' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.602 ' C ' ' O ' ' A' ' 6' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.653 HG22 ' HB2' ' A' ' 5' ' ' PHE . 9.7 t -134.66 -141.11 0.18 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.449 1.093 . . . . 0.0 110.401 179.9 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.54 ' N ' HG23 ' A' ' 8' ' ' THR . 6.2 p90 -53.84 175.3 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.473 1.108 . . . . 0.0 111.006 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 1.393 ' HZ3' ' CD ' ' A' ' 4' ' ' GLU . 2.4 mptp? -123.22 148.24 46.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.576 1.172 . . . . 0.0 109.258 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.521 ' HB2' ' CE1' ' A' ' 5' ' ' PHE . 19.7 m -138.36 53.02 1.81 Allowed 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.442 1.089 . . . . 0.0 110.012 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 1.1 t . . . . . 1 C--O 1.32 4.767 0 O-C-N 124.51 1.131 . . . . 0.0 108.271 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.451 -0.396 0 CA-C-O 120.412 0.149 . . . . 0.0 111.019 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 1.3 m -57.96 129.4 41.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.59 1.181 . . . . 0.0 108.291 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 3.2 pttt -153.35 129.46 10.39 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . 1.274 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 17.1 mt-10 -102.72 16.9 25.16 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.202 -179.883 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.723 ' HB2' HG22 ' A' ' 8' ' ' THR . 4.2 m-85 44.18 -152.72 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 111.028 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . 0.516 ' CG ' ' C ' ' A' ' 5' ' ' PHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.503 ' N ' ' O ' ' A' ' 5' ' ' PHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.723 HG22 ' HB2' ' A' ' 5' ' ' PHE . 9.8 t -130.31 -140.3 0.22 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.424 1.077 . . . . 0.0 110.348 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.554 ' N ' HG23 ' A' ' 8' ' ' THR . 5.4 p90 -56.72 152.56 12.05 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.406 1.066 . . . . 0.0 111.016 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 1.274 ' NZ ' ' CD ' ' A' ' 4' ' ' GLU . 1.5 mptp? -101.89 146.62 27.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.234 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 39.2 t -133.67 54.51 1.95 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.431 1.082 . . . . 0.0 109.966 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 54.0 m . . . . . 1 C--O 1.32 4.765 0 O-C-N 124.53 1.144 . . . . 0.0 108.279 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.438 0.161 . . . . 0.0 111.054 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -146.47 121.48 10.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 108.365 179.884 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.487 ' O ' ' CE1' ' A' ' 5' ' ' PHE . 4.3 mtmt -123.4 97.39 5.38 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.562 1.163 . . . . 0.0 109.368 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . 1.315 ' CD ' ' NZ ' ' A' ' 10' ' ' LYS . 7.6 mt-10 -91.99 15.2 13.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 110.242 -179.933 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.621 ' HB2' HG22 ' A' ' 8' ' ' THR . 4.1 m-85 37.28 -157.59 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.645 1.216 . . . . 0.0 110.941 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' DTR . . . . . 0.57 ' O ' ' C ' ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' IAM . . . . . 0.709 ' CZ ' HK22 ' A' ' 7' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.656 HG23 ' N ' ' A' ' 9' ' ' PHE . 11.3 t -137.48 -138.64 0.14 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.493 1.121 . . . . 0.0 110.354 -179.944 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.656 ' N ' HG23 ' A' ' 8' ' ' THR . 51.2 t80 -43.9 169.28 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 111.059 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 1.315 ' NZ ' ' CD ' ' A' ' 4' ' ' GLU . 1.1 mptp? -124.33 149.71 46.3 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.483 1.114 . . . . 0.0 109.355 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 29.0 t -142.48 53.47 1.43 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 110.008 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 13.9 m . . . . . 1 C--O 1.319 4.746 0 O-C-N 124.552 1.158 . . . . 0.0 108.276 -179.996 . . . . . . . . 1 1 . 1 stop_ save_