data_1xy9_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 1xy9 _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 ' 1' ' ' CYS . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.455 -0.193 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.594 ' HE3' HG22 ' A' ' 9' ' ' THR . 2.1 mmmt 75.77 168.85 0.27 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.445 1.091 . . . . 0.0 109.281 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . 0.683 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -38.01 -73.02 0.05 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.426 1.079 . . . . 0.0 111.028 179.894 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . 0.683 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.503 1.127 . . . . 0.0 109.228 179.919 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.594 HG22 ' HE3' ' A' ' 2' ' ' LYS . 7.4 p . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 110.405 -0.22 . . . . 0.0 110.405 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.8 t -112.86 -65.74 1.15 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.564 1.165 . . . . 0.0 110.036 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 1 C--O 1.321 4.85 0 O-C-N 124.49 1.119 . . . . 0.0 108.293 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 2.2 t . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 108.345 -0.983 . . . . 0.0 108.345 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.8 mmmt 73.7 170.64 0.3 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.412 1.07 . . . . 0.0 109.398 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . 0.69 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.1 OUTLIER -40.3 -73.61 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.478 1.111 . . . . 0.0 110.989 -179.945 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . 0.69 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.56 1.162 . . . . 0.0 109.34 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.47 ' H ' ' HG1' ' A' ' 9' ' ' THR . 24.6 p . . . . . 0 CA--C 1.531 0.223 0 N-CA-C 110.356 -0.238 . . . . 0.0 110.356 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 7.1 t -67.08 -55.0 16.14 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.59 1.182 . . . . 0.0 109.952 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 1 C--O 1.321 4.829 0 O-C-N 124.542 1.151 . . . . 0.0 108.288 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 3.3 t . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 108.326 -0.99 . . . . 0.0 108.326 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 177.43 134.81 0.07 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.585 1.178 . . . . 0.0 109.27 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -101.96 -55.88 2.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.134 . . . . 0.0 111.034 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.432 0 O-C-N 124.481 1.113 . . . . 0.0 109.266 -179.996 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 72.4 p . . . . . 0 N--CA 1.452 -0.366 0 N-CA-C 110.399 -0.223 . . . . 0.0 110.399 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 37.9 t -51.14 -62.04 1.86 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.594 1.184 . . . . 0.0 110.073 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 1.5 p . . . . . 1 C--O 1.319 4.729 0 O-C-N 124.557 1.161 . . . . 0.0 108.236 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 2.7 t . . . . . 0 N--CA 1.454 -0.246 0 N-CA-C 108.24 -1.022 . . . . 0.0 108.24 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 177.71 135.76 0.07 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.436 1.085 . . . . 0.0 109.269 179.927 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -102.47 -63.26 1.18 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.416 1.072 . . . . 0.0 111.03 179.913 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.281 -179.949 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 44.3 p . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 110.409 -0.219 . . . . 0.0 110.409 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.0 t -112.85 -20.06 11.74 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.503 1.127 . . . . 0.0 109.976 -179.923 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 1 C--O 1.32 4.816 0 O-C-N 124.503 1.127 . . . . 0.0 108.372 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . 0.497 ' SG ' ' O ' ' A' ' 11' ' ' CYS . 7.7 t . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 108.246 -1.02 . . . . 0.0 108.246 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 176.81 106.37 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -85.88 -64.53 1.14 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 110.999 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.56 0 O-C-N 124.435 1.084 . . . . 0.0 109.429 -179.94 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 2.7 p . . . . . 0 N--CA 1.454 -0.238 0 N-CA-C 110.397 -0.223 . . . . 0.0 110.397 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' SER . . . . . 0.42 ' HB3' ' HA ' ' A' ' 1' ' ' CYS . 3.2 t -83.45 -39.54 20.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 110.065 179.921 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . 0.497 ' O ' ' SG ' ' A' ' 1' ' ' CYS . 26.1 p . . . . . 1 C--O 1.32 4.771 0 O-C-N 124.517 1.136 . . . . 0.0 108.284 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 3.0 t . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 108.277 -1.009 . . . . 0.0 108.277 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 178.52 134.65 0.08 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.259 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -101.28 -60.89 1.45 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.14 . . . . 0.0 111.03 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 109.26 -179.924 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 16.5 p . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 110.467 -0.197 . . . . 0.0 110.467 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.5 t -87.57 -50.48 6.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.634 1.209 . . . . 0.0 109.94 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 1 C--O 1.319 4.746 0 O-C-N 124.447 1.092 . . . . 0.0 108.328 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 2.2 t . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 108.312 -0.995 . . . . 0.0 108.312 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.469 ' HG3' ' CB ' ' A' ' 10' ' ' SER . 0.0 OUTLIER 74.46 168.31 0.29 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 -179.981 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . 0.687 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -40.61 -72.63 0.06 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.576 1.173 . . . . 0.0 111.113 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . 0.687 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 109.333 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.533 ' H ' ' HG1' ' A' ' 9' ' ' THR . 25.0 p . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.325 -0.25 . . . . 0.0 110.325 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' SER . . . . . 0.833 ' O ' ' O ' ' A' ' 11' ' ' CYS . 4.8 t -112.58 -50.35 2.9 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.462 1.101 . . . . 0.0 110.022 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . 0.833 ' O ' ' O ' ' A' ' 10' ' ' SER . 0.7 OUTLIER . . . . . 1 C--O 1.32 4.776 0 O-C-N 124.39 1.056 . . . . 0.0 108.298 179.95 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . 0.469 ' O ' ' CB ' ' A' ' 2' ' ' LYS . 35.1 t . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 108.374 -0.973 . . . . 0.0 108.374 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.469 ' CB ' ' O ' ' A' ' 1' ' ' CYS . 0.0 OUTLIER 165.69 171.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 109.271 -179.932 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . 0.709 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -37.65 -63.76 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.648 1.218 . . . . 0.0 111.065 179.924 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . 0.709 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 0.0 109.297 179.902 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 74.4 p . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.344 -0.243 . . . . 0.0 110.344 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 8.6 t -52.17 -61.88 1.99 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.935 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 72.0 m . . . . . 1 C--O 1.32 4.787 0 O-C-N 124.424 1.078 . . . . 0.0 108.251 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 3.2 t . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 108.286 -1.005 . . . . 0.0 108.286 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.2 mmmt 71.22 169.06 0.32 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . 0.703 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -38.13 -71.67 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 110.948 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . 0.703 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.333 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 72.8 p . . . . . 0 N--CA 1.454 -0.229 0 N-CA-C 110.398 -0.223 . . . . 0.0 110.398 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.8 t -102.43 -59.33 1.72 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 0.0 110.085 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 1 C--O 1.319 4.744 0 O-C-N 124.491 1.119 . . . . 0.0 108.329 179.895 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 2.2 t . . . . . 0 N--CA 1.454 -0.243 0 N-CA-C 108.335 -0.987 . . . . 0.0 108.335 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.418 ' NZ ' ' HA ' ' A' ' 9' ' ' THR . 0.0 OUTLIER 75.23 171.76 0.27 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.568 1.168 . . . . 0.0 109.315 -179.988 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' PHE . . . . . 0.7 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -41.07 -73.17 0.05 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.445 1.091 . . . . 0.0 110.941 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . 0.7 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.578 1.174 . . . . 0.0 109.373 -179.839 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.418 ' HA ' ' NZ ' ' A' ' 2' ' ' LYS . 71.9 p . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.35 -0.241 . . . . 0.0 110.35 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.4 t -111.49 -33.88 6.26 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.504 1.127 . . . . 0.0 109.907 -179.904 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 1 C--O 1.32 4.766 0 O-C-N 124.427 1.08 . . . . 0.0 108.262 -179.938 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.455 -0.193 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.594 ' HE3' HG22 ' A' ' 9' ' ' THR . 2.1 mmmt 75.77 168.85 0.27 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.445 1.091 . . . . 0.0 109.281 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . 0.683 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -38.01 -73.02 0.05 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.426 1.079 . . . . 0.0 111.028 179.894 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.832 ' HB1' ' CZ3' ' A' ' 5' ' ' DTR . . . 164.57 121.59 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.503 1.127 . . . . 0.0 109.228 179.919 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.832 ' CZ3' ' HB1' ' A' ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' IAM . . . . . 0.479 ' CG ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.5 ' O ' ' C ' ' A' ' 8' ' ' IYR . 57.0 m -56.2 -104.48 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 110.365 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' IYR . . . . . 0.914 ' HH ' HG23 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.914 HG23 ' HH ' ' A' ' 8' ' ' IYR . 7.4 p -75.67 -167.47 0.69 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.104 . . . . 0.0 110.405 179.939 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.8 t -112.86 -65.74 1.15 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.564 1.165 . . . . 0.0 110.036 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 1 C--O 1.321 4.85 0 O-C-N 124.49 1.119 . . . . 0.0 108.293 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 2.2 t . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 108.345 -0.983 . . . . 0.0 108.345 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.8 mmmt 73.7 170.64 0.3 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.412 1.07 . . . . 0.0 109.398 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . 0.69 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.1 OUTLIER -40.3 -73.61 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.478 1.111 . . . . 0.0 110.989 -179.945 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.69 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . 162.18 128.3 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.56 1.162 . . . . 0.0 109.34 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.675 ' CE3' ' O ' ' A' ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' IAM . . . . . 0.532 ' CD2' ' C ' ' A' ' 5' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.536 ' O ' ' C ' ' A' ' 8' ' ' IYR . 64.3 m -57.02 -105.16 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 110.435 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' IYR . . . . . 1.003 ' HH ' HG23 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 1.003 HG23 ' HH ' ' A' ' 8' ' ' IYR . 24.6 p -63.06 139.69 58.8 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.52 1.137 . . . . 0.0 110.356 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 7.1 t -67.08 -55.0 16.14 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.59 1.182 . . . . 0.0 109.952 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 1 C--O 1.321 4.829 0 O-C-N 124.542 1.151 . . . . 0.0 108.288 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 3.3 t . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 108.326 -0.99 . . . . 0.0 108.326 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 177.43 134.81 0.07 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.585 1.178 . . . . 0.0 109.27 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -101.96 -55.88 2.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.134 . . . . 0.0 111.034 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.697 ' O ' ' CE3' ' A' ' 5' ' ' DTR . . . -171.7 74.46 0.05 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.481 1.113 . . . . 0.0 109.266 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.697 ' CE3' ' O ' ' A' ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' IAM . . . . . 0.704 ' C ' ' HG1' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.519 ' O ' ' C ' ' A' ' 8' ' ' IYR . 1.5 m -66.74 -98.47 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 110.368 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' IYR . . . . . 0.903 ' HH ' HG23 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.903 HG23 ' HH ' ' A' ' 8' ' ' IYR . 72.4 p -56.26 163.8 1.53 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.394 1.059 . . . . 0.0 110.399 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 37.9 t -51.14 -62.04 1.86 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.594 1.184 . . . . 0.0 110.073 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 1.5 p . . . . . 1 C--O 1.319 4.729 0 O-C-N 124.557 1.161 . . . . 0.0 108.236 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 2.7 t . . . . . 0 N--CA 1.454 -0.246 0 N-CA-C 108.24 -1.022 . . . . 0.0 108.24 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.454 ' HE2' ' CZ3' ' A' ' 5' ' ' DTR . 0.0 OUTLIER 177.71 135.76 0.07 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.436 1.085 . . . . 0.0 109.269 179.927 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -102.47 -63.26 1.18 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.416 1.072 . . . . 0.0 111.03 179.913 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -177.24 92.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.281 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.588 ' C ' HG21 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' IAM . . . . . 0.554 ' CE1' ' OG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.554 ' OG1' ' CE1' ' A' ' 6' ' ' IAM . 24.4 m -62.82 -109.9 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 110.322 -179.937 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' IYR . . . . . 0.909 ' HH ' HG23 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.909 HG23 ' HH ' ' A' ' 8' ' ' IYR . 44.3 p 42.7 -166.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.613 1.195 . . . . 0.0 110.409 -179.922 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.0 t -112.85 -20.06 11.74 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.503 1.127 . . . . 0.0 109.976 -179.923 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 1 C--O 1.32 4.816 0 O-C-N 124.503 1.127 . . . . 0.0 108.372 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.497 ' SG ' ' O ' ' A' ' 11' ' ' CYS . 7.7 t . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 108.246 -1.02 . . . . 0.0 108.246 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 176.81 106.37 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -85.88 -64.53 1.14 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 110.999 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.798 ' HB1' ' CZ3' ' A' ' 5' ' ' DTR . . . -176.25 84.92 0.03 OUTLIER 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.435 1.084 . . . . 0.0 109.429 -179.94 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.798 ' CZ3' ' HB1' ' A' ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' IAM . . . . . 0.524 ' C ' HG21 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.535 ' O ' ' C ' ' A' ' 8' ' ' IYR . 37.6 m -55.3 -107.67 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.551 1.157 . . . . 0.0 110.389 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' IYR . . . . . 0.836 ' HH ' HG23 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.836 HG23 ' HH ' ' A' ' 8' ' ' IYR . 2.7 p 49.15 -164.72 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.564 1.165 . . . . 0.0 110.397 179.941 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' SER . . . . . 0.42 ' HB3' ' HA ' ' A' ' 1' ' ' CYS . 3.2 t -83.45 -39.54 20.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 110.065 179.921 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . 0.497 ' O ' ' SG ' ' A' ' 1' ' ' CYS . 26.1 p . . . . . 1 C--O 1.32 4.771 0 O-C-N 124.517 1.136 . . . . 0.0 108.284 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 3.0 t . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 108.277 -1.009 . . . . 0.0 108.277 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.478 ' HE2' ' CE3' ' A' ' 5' ' ' DTR . 0.0 OUTLIER 178.52 134.65 0.08 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.259 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -101.28 -60.89 1.45 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.14 . . . . 0.0 111.03 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -173.95 83.29 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 109.26 -179.924 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.478 ' CE3' ' HE2' ' A' ' 2' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' IAM . . . . . 0.796 HK22 ' OG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.796 ' OG1' HK22 ' A' ' 6' ' ' IAM . 31.7 m -53.38 -107.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 110.342 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' IYR . . . . . 0.999 ' HH ' HG23 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.999 HG23 ' HH ' ' A' ' 8' ' ' IYR . 16.5 p 40.95 -162.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.592 1.183 . . . . 0.0 110.467 -179.918 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.5 t -87.57 -50.48 6.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.634 1.209 . . . . 0.0 109.94 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 1 C--O 1.319 4.746 0 O-C-N 124.447 1.092 . . . . 0.0 108.328 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 2.2 t . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 108.312 -0.995 . . . . 0.0 108.312 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.469 ' HG3' ' CB ' ' A' ' 10' ' ' SER . 0.0 OUTLIER 74.46 168.31 0.29 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 -179.981 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . 0.687 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -40.61 -72.63 0.06 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.576 1.173 . . . . 0.0 111.113 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.687 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . 163.67 119.5 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 109.333 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.626 ' CE2' ' HB1' ' A' ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' IAM . . . . . 0.564 ' CE1' ' OG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.564 ' OG1' ' CE1' ' A' ' 6' ' ' IAM . 3.6 m -71.3 -103.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 110.385 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' IYR . . . . . 0.982 ' HH ' HG23 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.982 HG23 ' HH ' ' A' ' 8' ' ' IYR . 25.0 p -67.08 -168.99 0.08 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.479 1.112 . . . . 0.0 110.325 -179.925 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' SER . . . . . 0.833 ' O ' ' O ' ' A' ' 11' ' ' CYS . 4.8 t -112.58 -50.35 2.9 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.462 1.101 . . . . 0.0 110.022 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . 0.833 ' O ' ' O ' ' A' ' 10' ' ' SER . 0.7 OUTLIER . . . . . 1 C--O 1.32 4.776 0 O-C-N 124.39 1.056 . . . . 0.0 108.298 179.95 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.469 ' O ' ' CB ' ' A' ' 2' ' ' LYS . 35.1 t . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 108.374 -0.973 . . . . 0.0 108.374 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.469 ' CB ' ' O ' ' A' ' 1' ' ' CYS . 0.0 OUTLIER 165.69 171.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 109.271 -179.932 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . 0.709 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -37.65 -63.76 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.648 1.218 . . . . 0.0 111.065 179.924 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.709 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . 163.13 132.16 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 0.0 109.297 179.902 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.531 ' CE2' ' HB1' ' A' ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' IAM . . . . . 0.598 ' C ' ' HG1' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.54 ' OG1' ' CE2' ' A' ' 6' ' ' IAM . 2.7 m -64.44 -101.23 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.496 1.123 . . . . 0.0 110.34 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' IYR . . . . . 1.007 ' HH ' HG23 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 1.007 HG23 ' HH ' ' A' ' 8' ' ' IYR . 74.4 p -58.23 135.57 57.14 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.463 1.102 . . . . 0.0 110.344 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 8.6 t -52.17 -61.88 1.99 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.935 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 72.0 m . . . . . 1 C--O 1.32 4.787 0 O-C-N 124.424 1.078 . . . . 0.0 108.251 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 3.2 t . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 108.286 -1.005 . . . . 0.0 108.286 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.2 mmmt 71.22 169.06 0.32 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . 0.703 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -38.13 -71.67 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 110.948 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.703 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . 163.04 121.68 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.333 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.714 ' CA ' HG21 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' IAM . . . . . 0.571 ' CE1' ' OG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.571 ' OG1' ' CE1' ' A' ' 6' ' ' IAM . 2.4 m -79.08 -101.46 0.02 OUTLIER 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.532 1.145 . . . . 0.0 110.346 -179.917 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' IYR . . . . . 0.778 ' HH ' HG23 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.778 HG23 ' HH ' ' A' ' 8' ' ' IYR . 72.8 p -49.46 179.41 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 110.398 179.928 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.8 t -102.43 -59.33 1.72 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 0.0 110.085 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 1 C--O 1.319 4.744 0 O-C-N 124.491 1.119 . . . . 0.0 108.329 179.895 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 2.2 t . . . . . 0 N--CA 1.454 -0.243 0 N-CA-C 108.335 -0.987 . . . . 0.0 108.335 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.418 ' NZ ' ' HA ' ' A' ' 9' ' ' THR . 0.0 OUTLIER 75.23 171.76 0.27 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.568 1.168 . . . . 0.0 109.315 -179.988 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . 0.7 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -41.07 -73.17 0.05 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.445 1.091 . . . . 0.0 110.941 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.7 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . 162.75 147.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.578 1.174 . . . . 0.0 109.373 -179.839 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.474 ' CE2' ' HB1' ' A' ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' IAM . . . . . 0.444 ' N ' ' HD1' ' A' ' 6' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.55 ' O ' ' C ' ' A' ' 8' ' ' IYR . 1.9 m -68.65 -100.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 110.413 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' IYR . . . . . 0.984 ' HH ' HG23 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.984 HG23 ' HH ' ' A' ' 8' ' ' IYR . 71.9 p -54.45 -175.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 110.35 -179.927 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.4 t -111.49 -33.88 6.26 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.504 1.127 . . . . 0.0 109.907 -179.904 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 1 C--O 1.32 4.766 0 O-C-N 124.427 1.08 . . . . 0.0 108.262 -179.938 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.455 -0.193 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.1 mmmt 75.77 168.85 0.27 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.445 1.091 . . . . 0.0 109.281 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 3' ' ' PHE . . . . . 0.675 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -38.01 -73.02 0.05 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.426 1.079 . . . . 0.0 111.028 179.894 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 4' ' ' ALA . . . . . 0.675 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.503 1.127 . . . . 0.0 109.228 179.919 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 7.4 p . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 110.405 -0.22 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.8 t -112.86 -65.74 1.15 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.564 1.165 . . . . 0.0 110.036 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 1 C--O 1.321 4.85 0 O-C-N 124.49 1.119 . . . . 0.0 108.293 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 2.2 t . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 108.345 -0.983 . . . . 0.0 108.345 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.8 mmmt 73.7 170.64 0.3 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.412 1.07 . . . . 0.0 109.398 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' PHE . . . . . 0.683 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.1 OUTLIER -40.3 -73.61 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.478 1.111 . . . . 0.0 110.989 -179.945 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 4' ' ' ALA . . . . . 0.683 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.56 1.162 . . . . 0.0 109.34 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 24.6 p . . . . . 0 CA--C 1.531 0.223 0 N-CA-C 110.356 -0.238 . . . . 0.0 110.356 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 7.1 t -67.08 -55.0 16.14 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.59 1.182 . . . . 0.0 109.952 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 1 C--O 1.321 4.829 0 O-C-N 124.542 1.151 . . . . 0.0 108.288 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 3.3 t . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 108.326 -0.99 . . . . 0.0 108.326 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 177.43 134.81 0.07 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.585 1.178 . . . . 0.0 109.27 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -101.96 -55.88 2.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.134 . . . . 0.0 111.034 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.432 0 O-C-N 124.481 1.113 . . . . 0.0 109.266 -179.996 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 72.4 p . . . . . 0 N--CA 1.452 -0.366 0 N-CA-C 110.399 -0.223 . . . . 0.0 110.399 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 37.9 t -51.14 -62.04 1.86 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.594 1.184 . . . . 0.0 110.073 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 1.5 p . . . . . 1 C--O 1.319 4.729 0 O-C-N 124.557 1.161 . . . . 0.0 108.236 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 2.7 t . . . . . 0 N--CA 1.454 -0.246 0 N-CA-C 108.24 -1.022 . . . . 0.0 108.24 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 177.71 135.76 0.07 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.436 1.085 . . . . 0.0 109.269 179.927 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -102.47 -63.26 1.18 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.416 1.072 . . . . 0.0 111.03 179.913 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.281 -179.949 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 44.3 p . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 110.409 -0.219 . . . . 0.0 110.409 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.0 t -112.85 -20.06 11.74 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.503 1.127 . . . . 0.0 109.976 -179.923 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 1 C--O 1.32 4.816 0 O-C-N 124.503 1.127 . . . . 0.0 108.372 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 1' ' ' CYS . . . . . 0.497 ' SG ' ' O ' ' A' ' 11' ' ' CYS . 7.7 t . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 108.246 -1.02 . . . . 0.0 108.246 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 176.81 106.37 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -85.88 -64.53 1.14 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 110.999 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.56 0 O-C-N 124.435 1.084 . . . . 0.0 109.429 -179.94 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 2.7 p . . . . . 0 N--CA 1.454 -0.238 0 N-CA-C 110.397 -0.223 . . . . 0.0 110.397 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 10' ' ' SER . . . . . 0.414 ' HB3' ' HA ' ' A' ' 1' ' ' CYS . 3.2 t -83.45 -39.54 20.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 110.065 179.921 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' CYS . . . . . 0.497 ' O ' ' SG ' ' A' ' 1' ' ' CYS . 26.1 p . . . . . 1 C--O 1.32 4.771 0 O-C-N 124.517 1.136 . . . . 0.0 108.284 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 3.0 t . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 108.277 -1.009 . . . . 0.0 108.277 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 178.52 134.65 0.08 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.259 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -101.28 -60.89 1.45 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.14 . . . . 0.0 111.03 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 109.26 -179.924 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 16.5 p . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 110.467 -0.197 . . . . 0.0 110.467 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.5 t -87.57 -50.48 6.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.634 1.209 . . . . 0.0 109.94 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 1 C--O 1.319 4.746 0 O-C-N 124.447 1.092 . . . . 0.0 108.328 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 2.2 t . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 108.312 -0.995 . . . . 0.0 108.312 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.47 ' HG3' ' CB ' ' A' ' 10' ' ' SER . 0.0 OUTLIER 74.46 168.31 0.29 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 -179.981 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 3' ' ' PHE . . . . . 0.681 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -40.61 -72.63 0.06 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.576 1.173 . . . . 0.0 111.113 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 4' ' ' ALA . . . . . 0.681 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 109.333 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.432 ' HA ' ' NZ ' ' A' ' 2' ' ' LYS . 25.0 p . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.325 -0.25 . . . . 0.0 110.325 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' SER . . . . . 0.833 ' O ' ' O ' ' A' ' 11' ' ' CYS . 4.8 t -112.58 -50.35 2.9 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.462 1.101 . . . . 0.0 110.022 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' CYS . . . . . 0.833 ' O ' ' O ' ' A' ' 10' ' ' SER . 0.7 OUTLIER . . . . . 1 C--O 1.32 4.776 0 O-C-N 124.39 1.056 . . . . 0.0 108.298 179.95 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 1' ' ' CYS . . . . . 0.469 ' O ' ' CB ' ' A' ' 2' ' ' LYS . 35.1 t . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 108.374 -0.973 . . . . 0.0 108.374 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.469 ' CB ' ' O ' ' A' ' 1' ' ' CYS . 0.0 OUTLIER 165.69 171.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 109.271 -179.932 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 3' ' ' PHE . . . . . 0.699 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -37.65 -63.76 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.648 1.218 . . . . 0.0 111.065 179.924 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 4' ' ' ALA . . . . . 0.699 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 0.0 109.297 179.902 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 74.4 p . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.344 -0.243 . . . . 0.0 110.344 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 8.6 t -52.17 -61.88 1.99 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.935 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 72.0 m . . . . . 1 C--O 1.32 4.787 0 O-C-N 124.424 1.078 . . . . 0.0 108.251 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 3.2 t . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 108.286 -1.005 . . . . 0.0 108.286 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.2 mmmt 71.22 169.06 0.32 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 3' ' ' PHE . . . . . 0.69 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -38.13 -71.67 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 110.948 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 4' ' ' ALA . . . . . 0.69 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.333 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 72.8 p . . . . . 0 N--CA 1.454 -0.229 0 N-CA-C 110.398 -0.223 . . . . 0.0 110.398 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.8 t -102.43 -59.33 1.72 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 0.0 110.085 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 1 C--O 1.319 4.744 0 O-C-N 124.491 1.119 . . . . 0.0 108.329 179.895 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 2.2 t . . . . . 0 N--CA 1.454 -0.243 0 N-CA-C 108.335 -0.987 . . . . 0.0 108.335 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 75.23 171.76 0.27 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.568 1.168 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 3' ' ' PHE . . . . . 0.687 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -41.07 -73.17 0.05 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.445 1.091 . . . . 0.0 110.941 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 4' ' ' ALA . . . . . 0.687 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.578 1.174 . . . . 0.0 109.373 -179.839 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 71.9 p . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.35 -0.241 . . . . 0.0 110.35 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.4 t -111.49 -33.88 6.26 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.504 1.127 . . . . 0.0 109.907 -179.904 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 1 C--O 1.32 4.766 0 O-C-N 124.427 1.08 . . . . 0.0 108.262 -179.938 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.455 -0.193 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.1 mmmt 75.77 168.85 0.27 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.445 1.091 . . . . 0.0 109.281 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' PHE . . . . . 0.675 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -38.01 -73.02 0.05 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.426 1.079 . . . . 0.0 111.028 179.894 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.834 ' HB1' ' CZ3' ' A' ' 5' ' ' DTR . . . 164.57 121.59 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.503 1.127 . . . . 0.0 109.228 179.919 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.834 ' CZ3' ' HB1' ' A' ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' IAM . . . . . 0.479 ' CG ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.5 ' O ' ' C ' ' A' ' 8' ' ' IYR . 57.0 m -56.2 -104.48 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 110.365 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' IYR . . . . . 0.967 ' HH ' HG23 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.967 HG23 ' HH ' ' A' ' 8' ' ' IYR . 7.4 p -75.67 -167.47 0.69 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.104 . . . . 0.0 110.405 179.939 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.8 t -112.86 -65.74 1.15 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.564 1.165 . . . . 0.0 110.036 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 1 C--O 1.321 4.85 0 O-C-N 124.49 1.119 . . . . 0.0 108.293 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 2.2 t . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 108.345 -0.983 . . . . 0.0 108.345 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.8 mmmt 73.7 170.64 0.3 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.412 1.07 . . . . 0.0 109.398 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' PHE . . . . . 0.683 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.1 OUTLIER -40.3 -73.61 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.478 1.111 . . . . 0.0 110.989 -179.945 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.683 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . 162.18 128.3 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.56 1.162 . . . . 0.0 109.34 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.675 ' CE3' ' O ' ' A' ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' IAM . . . . . 0.532 ' CD2' ' C ' ' A' ' 5' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.536 ' O ' ' C ' ' A' ' 8' ' ' IYR . 64.3 m -57.02 -105.16 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 110.435 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' IYR . . . . . 0.886 ' HH ' HG23 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.886 HG23 ' HH ' ' A' ' 8' ' ' IYR . 24.6 p -63.06 139.69 58.8 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.52 1.137 . . . . 0.0 110.356 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 7.1 t -67.08 -55.0 16.14 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.59 1.182 . . . . 0.0 109.952 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 1 C--O 1.321 4.829 0 O-C-N 124.542 1.151 . . . . 0.0 108.288 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 3.3 t . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 108.326 -0.99 . . . . 0.0 108.326 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 177.43 134.81 0.07 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.585 1.178 . . . . 0.0 109.27 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -101.96 -55.88 2.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.134 . . . . 0.0 111.034 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.697 ' O ' ' CE3' ' A' ' 5' ' ' DTR . . . -171.7 74.46 0.05 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.481 1.113 . . . . 0.0 109.266 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.697 ' CE3' ' O ' ' A' ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' IAM . . . . . 0.553 ' C ' ' OG1' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.743 HG22 ' N ' ' A' ' 8' ' ' IYR . 1.5 m -66.74 -98.47 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 110.368 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' IYR . . . . . 0.743 ' N ' HG22 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.581 HG23 ' CH ' ' A' ' 8' ' ' IYR . 72.4 p -56.26 163.8 1.53 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.394 1.059 . . . . 0.0 110.399 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 37.9 t -51.14 -62.04 1.86 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.594 1.184 . . . . 0.0 110.073 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 1.5 p . . . . . 1 C--O 1.319 4.729 0 O-C-N 124.557 1.161 . . . . 0.0 108.236 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 2.7 t . . . . . 0 N--CA 1.454 -0.246 0 N-CA-C 108.24 -1.022 . . . . 0.0 108.24 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.453 ' HE2' ' CZ3' ' A' ' 5' ' ' DTR . 0.0 OUTLIER 177.71 135.76 0.07 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.436 1.085 . . . . 0.0 109.269 179.927 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -102.47 -63.26 1.18 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.416 1.072 . . . . 0.0 111.03 179.913 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -177.24 92.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.281 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.725 ' C ' HG21 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' IAM . . . . . 0.554 ' CE1' ' OG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.575 HG22 ' N ' ' A' ' 8' ' ' IYR . 24.4 m -62.82 -109.9 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 110.322 -179.937 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' IYR . . . . . 0.816 ' HH ' HG23 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.816 HG23 ' HH ' ' A' ' 8' ' ' IYR . 44.3 p 42.7 -166.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.613 1.195 . . . . 0.0 110.409 -179.922 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.0 t -112.85 -20.06 11.74 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.503 1.127 . . . . 0.0 109.976 -179.923 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 1 C--O 1.32 4.816 0 O-C-N 124.503 1.127 . . . . 0.0 108.372 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.497 ' SG ' ' O ' ' A' ' 11' ' ' CYS . 7.7 t . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 108.246 -1.02 . . . . 0.0 108.246 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 176.81 106.37 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -85.88 -64.53 1.14 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 110.999 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.802 ' HB1' ' CZ3' ' A' ' 5' ' ' DTR . . . -176.25 84.92 0.03 OUTLIER 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.435 1.084 . . . . 0.0 109.429 -179.94 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.802 ' CZ3' ' HB1' ' A' ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' IAM . . . . . 0.462 ' HD1' ' C ' ' A' ' 5' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.535 ' O ' ' C ' ' A' ' 8' ' ' IYR . 37.6 m -55.3 -107.67 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.551 1.157 . . . . 0.0 110.389 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' IYR . . . . . 0.538 ' N ' ' CH ' ' A' ' 8' ' ' IYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.442 HG23 ' HH ' ' A' ' 8' ' ' IYR . 2.7 p 49.15 -164.72 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.564 1.165 . . . . 0.0 110.397 179.941 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' SER . . . . . 0.414 ' HB3' ' HA ' ' A' ' 1' ' ' CYS . 3.2 t -83.45 -39.54 20.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 110.065 179.921 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' CYS . . . . . 0.497 ' O ' ' SG ' ' A' ' 1' ' ' CYS . 26.1 p . . . . . 1 C--O 1.32 4.771 0 O-C-N 124.517 1.136 . . . . 0.0 108.284 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 3.0 t . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 108.277 -1.009 . . . . 0.0 108.277 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.479 ' HE2' ' CE3' ' A' ' 5' ' ' DTR . 0.0 OUTLIER 178.52 134.65 0.08 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.259 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -101.28 -60.89 1.45 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.14 . . . . 0.0 111.03 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -173.95 83.29 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 109.26 -179.924 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.479 ' CE3' ' HE2' ' A' ' 2' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' IAM . . . . . 0.811 HK22 ' OG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.811 ' OG1' HK22 ' A' ' 6' ' ' IAM . 31.7 m -53.38 -107.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 110.342 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' IYR . . . . . 0.761 ' HH ' HG23 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.761 HG23 ' HH ' ' A' ' 8' ' ' IYR . 16.5 p 40.95 -162.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.592 1.183 . . . . 0.0 110.467 -179.918 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.5 t -87.57 -50.48 6.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.634 1.209 . . . . 0.0 109.94 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 1 C--O 1.319 4.746 0 O-C-N 124.447 1.092 . . . . 0.0 108.328 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 2.2 t . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 108.312 -0.995 . . . . 0.0 108.312 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.47 ' HG3' ' CB ' ' A' ' 10' ' ' SER . 0.0 OUTLIER 74.46 168.31 0.29 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 -179.981 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 3' ' ' PHE . . . . . 0.681 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -40.61 -72.63 0.06 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.576 1.173 . . . . 0.0 111.113 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.681 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . 163.67 119.5 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 109.333 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.626 ' CE2' ' HB1' ' A' ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' IAM . . . . . 0.564 ' CE1' ' OG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.671 HG22 ' N ' ' A' ' 8' ' ' IYR . 3.6 m -71.3 -103.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 110.385 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' IYR . . . . . 0.872 ' HH ' HG23 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.872 HG23 ' HH ' ' A' ' 8' ' ' IYR . 25.0 p -67.08 -168.99 0.08 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.479 1.112 . . . . 0.0 110.325 -179.925 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' SER . . . . . 0.833 ' O ' ' O ' ' A' ' 11' ' ' CYS . 4.8 t -112.58 -50.35 2.9 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.462 1.101 . . . . 0.0 110.022 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' CYS . . . . . 0.833 ' O ' ' O ' ' A' ' 10' ' ' SER . 0.7 OUTLIER . . . . . 1 C--O 1.32 4.776 0 O-C-N 124.39 1.056 . . . . 0.0 108.298 179.95 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.469 ' O ' ' CB ' ' A' ' 2' ' ' LYS . 35.1 t . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 108.374 -0.973 . . . . 0.0 108.374 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.469 ' CB ' ' O ' ' A' ' 1' ' ' CYS . 0.0 OUTLIER 165.69 171.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 109.271 -179.932 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 3' ' ' PHE . . . . . 0.699 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -37.65 -63.76 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.648 1.218 . . . . 0.0 111.065 179.924 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.699 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . 163.13 132.16 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 0.0 109.297 179.902 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.539 ' CE2' ' HB1' ' A' ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' IAM . . . . . 0.54 ' CE2' ' OG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.686 HG22 ' N ' ' A' ' 8' ' ' IYR . 2.7 m -64.44 -101.23 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.496 1.123 . . . . 0.0 110.34 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' IYR . . . . . 0.686 ' N ' HG22 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.678 HG23 ' HH ' ' A' ' 8' ' ' IYR . 74.4 p -58.23 135.57 57.14 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.463 1.102 . . . . 0.0 110.344 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 8.6 t -52.17 -61.88 1.99 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.935 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 72.0 m . . . . . 1 C--O 1.32 4.787 0 O-C-N 124.424 1.078 . . . . 0.0 108.251 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 3.2 t . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 108.286 -1.005 . . . . 0.0 108.286 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.2 mmmt 71.22 169.06 0.32 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' PHE . . . . . 0.69 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -38.13 -71.67 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 110.948 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.692 ' HB1' ' CE2' ' A' ' 5' ' ' DTR . . . 163.04 121.68 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.333 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.692 ' CE2' ' HB1' ' A' ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' IAM . . . . . 0.571 ' CE1' ' OG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.696 HG22 ' N ' ' A' ' 8' ' ' IYR . 2.4 m -79.08 -101.46 0.02 OUTLIER 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.532 1.145 . . . . 0.0 110.346 -179.917 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' IYR . . . . . 0.696 ' N ' HG22 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.675 HG21 ' CA ' ' A' ' 5' ' ' DTR . 72.8 p -49.46 179.41 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 110.398 179.928 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.8 t -102.43 -59.33 1.72 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 0.0 110.085 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 1 C--O 1.319 4.744 0 O-C-N 124.491 1.119 . . . . 0.0 108.329 179.895 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 2.2 t . . . . . 0 N--CA 1.454 -0.243 0 N-CA-C 108.335 -0.987 . . . . 0.0 108.335 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 75.23 171.76 0.27 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.568 1.168 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' PHE . . . . . 0.687 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -41.07 -73.17 0.05 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.445 1.091 . . . . 0.0 110.941 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.687 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . 162.75 147.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.578 1.174 . . . . 0.0 109.373 -179.839 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.481 ' CE2' ' HB1' ' A' ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' IAM . . . . . 0.444 ' HD1' ' N ' ' A' ' 6' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.723 HG22 ' N ' ' A' ' 8' ' ' IYR . 1.9 m -68.65 -100.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 110.413 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' IYR . . . . . 0.748 ' HH ' HG23 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.748 HG23 ' HH ' ' A' ' 8' ' ' IYR . 71.9 p -54.45 -175.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 110.35 -179.927 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.4 t -111.49 -33.88 6.26 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.504 1.127 . . . . 0.0 109.907 -179.904 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 1 C--O 1.32 4.766 0 O-C-N 124.427 1.08 . . . . 0.0 108.262 -179.938 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.455 -0.193 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.1 mmmt 75.77 168.85 0.27 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.445 1.091 . . . . 0.0 109.281 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . 0.675 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -38.01 -73.02 0.05 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.426 1.079 . . . . 0.0 111.028 179.894 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . 0.675 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.503 1.127 . . . . 0.0 109.228 179.919 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 7.4 p . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 110.405 -0.22 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.8 t -112.86 -65.74 1.15 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.564 1.165 . . . . 0.0 110.036 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 1 C--O 1.321 4.85 0 O-C-N 124.49 1.119 . . . . 0.0 108.293 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 2.2 t . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 108.345 -0.983 . . . . 0.0 108.345 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.8 mmmt 73.7 170.64 0.3 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.412 1.07 . . . . 0.0 109.398 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . 0.683 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.1 OUTLIER -40.3 -73.61 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.478 1.111 . . . . 0.0 110.989 -179.945 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . 0.683 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.56 1.162 . . . . 0.0 109.34 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 24.6 p . . . . . 0 CA--C 1.531 0.223 0 N-CA-C 110.356 -0.238 . . . . 0.0 110.356 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 7.1 t -67.08 -55.0 16.14 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.59 1.182 . . . . 0.0 109.952 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 1 C--O 1.321 4.829 0 O-C-N 124.542 1.151 . . . . 0.0 108.288 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 3.3 t . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 108.326 -0.99 . . . . 0.0 108.326 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 177.43 134.81 0.07 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.585 1.178 . . . . 0.0 109.27 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -101.96 -55.88 2.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.134 . . . . 0.0 111.034 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.432 0 O-C-N 124.481 1.113 . . . . 0.0 109.266 -179.996 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 72.4 p . . . . . 0 N--CA 1.452 -0.366 0 N-CA-C 110.399 -0.223 . . . . 0.0 110.399 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 37.9 t -51.14 -62.04 1.86 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.594 1.184 . . . . 0.0 110.073 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 1.5 p . . . . . 1 C--O 1.319 4.729 0 O-C-N 124.557 1.161 . . . . 0.0 108.236 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 2.7 t . . . . . 0 N--CA 1.454 -0.246 0 N-CA-C 108.24 -1.022 . . . . 0.0 108.24 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 177.71 135.76 0.07 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.436 1.085 . . . . 0.0 109.269 179.927 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -102.47 -63.26 1.18 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.416 1.072 . . . . 0.0 111.03 179.913 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.281 -179.949 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 44.3 p . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 110.409 -0.219 . . . . 0.0 110.409 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.0 t -112.85 -20.06 11.74 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.503 1.127 . . . . 0.0 109.976 -179.923 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 1 C--O 1.32 4.816 0 O-C-N 124.503 1.127 . . . . 0.0 108.372 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . 0.497 ' SG ' ' O ' ' A' ' 11' ' ' CYS . 7.7 t . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 108.246 -1.02 . . . . 0.0 108.246 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 176.81 106.37 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -85.88 -64.53 1.14 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 110.999 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.56 0 O-C-N 124.435 1.084 . . . . 0.0 109.429 -179.94 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 2.7 p . . . . . 0 N--CA 1.454 -0.238 0 N-CA-C 110.397 -0.223 . . . . 0.0 110.397 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . 0.414 ' HB3' ' HA ' ' A' ' 1' ' ' CYS . 3.2 t -83.45 -39.54 20.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 110.065 179.921 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . 0.497 ' O ' ' SG ' ' A' ' 1' ' ' CYS . 26.1 p . . . . . 1 C--O 1.32 4.771 0 O-C-N 124.517 1.136 . . . . 0.0 108.284 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 3.0 t . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 108.277 -1.009 . . . . 0.0 108.277 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 178.52 134.65 0.08 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.259 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -101.28 -60.89 1.45 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.14 . . . . 0.0 111.03 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 109.26 -179.924 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 16.5 p . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 110.467 -0.197 . . . . 0.0 110.467 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.5 t -87.57 -50.48 6.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.634 1.209 . . . . 0.0 109.94 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 1 C--O 1.319 4.746 0 O-C-N 124.447 1.092 . . . . 0.0 108.328 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 2.2 t . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 108.312 -0.995 . . . . 0.0 108.312 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.47 ' HG3' ' CB ' ' A' ' 10' ' ' SER . 0.0 OUTLIER 74.46 168.31 0.29 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 -179.981 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . 0.681 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -40.61 -72.63 0.06 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.576 1.173 . . . . 0.0 111.113 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . 0.681 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 109.333 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.432 ' HA ' ' NZ ' ' A' ' 2' ' ' LYS . 25.0 p . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.325 -0.25 . . . . 0.0 110.325 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . 0.833 ' O ' ' O ' ' A' ' 11' ' ' CYS . 4.8 t -112.58 -50.35 2.9 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.462 1.101 . . . . 0.0 110.022 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . 0.833 ' O ' ' O ' ' A' ' 10' ' ' SER . 0.7 OUTLIER . . . . . 1 C--O 1.32 4.776 0 O-C-N 124.39 1.056 . . . . 0.0 108.298 179.95 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . 0.469 ' O ' ' CB ' ' A' ' 2' ' ' LYS . 35.1 t . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 108.374 -0.973 . . . . 0.0 108.374 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.469 ' CB ' ' O ' ' A' ' 1' ' ' CYS . 0.0 OUTLIER 165.69 171.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 109.271 -179.932 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . 0.699 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -37.65 -63.76 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.648 1.218 . . . . 0.0 111.065 179.924 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . 0.699 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 0.0 109.297 179.902 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 74.4 p . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.344 -0.243 . . . . 0.0 110.344 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 8.6 t -52.17 -61.88 1.99 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.935 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 72.0 m . . . . . 1 C--O 1.32 4.787 0 O-C-N 124.424 1.078 . . . . 0.0 108.251 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 3.2 t . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 108.286 -1.005 . . . . 0.0 108.286 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.2 mmmt 71.22 169.06 0.32 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . 0.69 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -38.13 -71.67 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 110.948 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . 0.69 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.333 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 72.8 p . . . . . 0 N--CA 1.454 -0.229 0 N-CA-C 110.398 -0.223 . . . . 0.0 110.398 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.8 t -102.43 -59.33 1.72 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 0.0 110.085 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 1 C--O 1.319 4.744 0 O-C-N 124.491 1.119 . . . . 0.0 108.329 179.895 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 2.2 t . . . . . 0 N--CA 1.454 -0.243 0 N-CA-C 108.335 -0.987 . . . . 0.0 108.335 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 75.23 171.76 0.27 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.568 1.168 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' PHE . . . . . 0.687 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -41.07 -73.17 0.05 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.445 1.091 . . . . 0.0 110.941 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . 0.687 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.578 1.174 . . . . 0.0 109.373 -179.839 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 71.9 p . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.35 -0.241 . . . . 0.0 110.35 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.4 t -111.49 -33.88 6.26 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.504 1.127 . . . . 0.0 109.907 -179.904 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 1 C--O 1.32 4.766 0 O-C-N 124.427 1.08 . . . . 0.0 108.262 -179.938 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.455 -0.193 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.1 mmmt 75.77 168.85 0.27 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.445 1.091 . . . . 0.0 109.281 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . 0.675 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -38.01 -73.02 0.05 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.426 1.079 . . . . 0.0 111.028 179.894 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.834 ' HB1' ' CZ3' ' A' ' 5' ' ' DTR . . . 164.57 121.59 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.503 1.127 . . . . 0.0 109.228 179.919 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.834 ' CZ3' ' HB1' ' A' ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' IAM . . . . . 0.479 ' CG ' ' N ' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.5 ' O ' ' C ' ' A' ' 8' ' ' IYR . 57.0 m -56.2 -104.48 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 110.365 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' IYR . . . . . 0.967 ' HH ' HG23 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.967 HG23 ' HH ' ' A' ' 8' ' ' IYR . 7.4 p -75.67 -167.47 0.69 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.104 . . . . 0.0 110.405 179.939 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.8 t -112.86 -65.74 1.15 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.564 1.165 . . . . 0.0 110.036 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 1 C--O 1.321 4.85 0 O-C-N 124.49 1.119 . . . . 0.0 108.293 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 2.2 t . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 108.345 -0.983 . . . . 0.0 108.345 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.8 mmmt 73.7 170.64 0.3 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.412 1.07 . . . . 0.0 109.398 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . 0.683 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.1 OUTLIER -40.3 -73.61 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.478 1.111 . . . . 0.0 110.989 -179.945 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.683 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . 162.18 128.3 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.56 1.162 . . . . 0.0 109.34 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.675 ' CE3' ' O ' ' A' ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' IAM . . . . . 0.532 ' CD2' ' C ' ' A' ' 5' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.536 ' O ' ' C ' ' A' ' 8' ' ' IYR . 64.3 m -57.02 -105.16 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 110.435 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' IYR . . . . . 0.886 ' HH ' HG23 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.886 HG23 ' HH ' ' A' ' 8' ' ' IYR . 24.6 p -63.06 139.69 58.8 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.52 1.137 . . . . 0.0 110.356 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 7.1 t -67.08 -55.0 16.14 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.59 1.182 . . . . 0.0 109.952 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 1 C--O 1.321 4.829 0 O-C-N 124.542 1.151 . . . . 0.0 108.288 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 3.3 t . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 108.326 -0.99 . . . . 0.0 108.326 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 177.43 134.81 0.07 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.585 1.178 . . . . 0.0 109.27 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -101.96 -55.88 2.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.134 . . . . 0.0 111.034 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.697 ' O ' ' CE3' ' A' ' 5' ' ' DTR . . . -171.7 74.46 0.05 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.481 1.113 . . . . 0.0 109.266 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.697 ' CE3' ' O ' ' A' ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' IAM . . . . . 0.553 ' C ' ' OG1' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.743 HG22 ' N ' ' A' ' 8' ' ' IYR . 1.5 m -66.74 -98.47 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 110.368 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' IYR . . . . . 0.743 ' N ' HG22 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.581 HG23 ' CH ' ' A' ' 8' ' ' IYR . 72.4 p -56.26 163.8 1.53 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.394 1.059 . . . . 0.0 110.399 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 37.9 t -51.14 -62.04 1.86 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.594 1.184 . . . . 0.0 110.073 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 1.5 p . . . . . 1 C--O 1.319 4.729 0 O-C-N 124.557 1.161 . . . . 0.0 108.236 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 2.7 t . . . . . 0 N--CA 1.454 -0.246 0 N-CA-C 108.24 -1.022 . . . . 0.0 108.24 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.453 ' HE2' ' CZ3' ' A' ' 5' ' ' DTR . 0.0 OUTLIER 177.71 135.76 0.07 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.436 1.085 . . . . 0.0 109.269 179.927 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -102.47 -63.26 1.18 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.416 1.072 . . . . 0.0 111.03 179.913 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -177.24 92.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.281 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.725 ' C ' HG21 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' IAM . . . . . 0.554 ' CE1' ' OG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.575 HG22 ' N ' ' A' ' 8' ' ' IYR . 24.4 m -62.82 -109.9 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 110.322 -179.937 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' IYR . . . . . 0.816 ' HH ' HG23 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.816 HG23 ' HH ' ' A' ' 8' ' ' IYR . 44.3 p 42.7 -166.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.613 1.195 . . . . 0.0 110.409 -179.922 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.0 t -112.85 -20.06 11.74 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.503 1.127 . . . . 0.0 109.976 -179.923 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 1 C--O 1.32 4.816 0 O-C-N 124.503 1.127 . . . . 0.0 108.372 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.497 ' SG ' ' O ' ' A' ' 11' ' ' CYS . 7.7 t . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 108.246 -1.02 . . . . 0.0 108.246 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 176.81 106.37 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -85.88 -64.53 1.14 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 110.999 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.802 ' HB1' ' CZ3' ' A' ' 5' ' ' DTR . . . -176.25 84.92 0.03 OUTLIER 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.435 1.084 . . . . 0.0 109.429 -179.94 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.802 ' CZ3' ' HB1' ' A' ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' IAM . . . . . 0.462 ' HD1' ' C ' ' A' ' 5' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.535 ' O ' ' C ' ' A' ' 8' ' ' IYR . 37.6 m -55.3 -107.67 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.551 1.157 . . . . 0.0 110.389 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' IYR . . . . . 0.538 ' N ' ' CH ' ' A' ' 8' ' ' IYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.442 HG23 ' HH ' ' A' ' 8' ' ' IYR . 2.7 p 49.15 -164.72 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.564 1.165 . . . . 0.0 110.397 179.941 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . 0.414 ' HB3' ' HA ' ' A' ' 1' ' ' CYS . 3.2 t -83.45 -39.54 20.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 110.065 179.921 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . 0.497 ' O ' ' SG ' ' A' ' 1' ' ' CYS . 26.1 p . . . . . 1 C--O 1.32 4.771 0 O-C-N 124.517 1.136 . . . . 0.0 108.284 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 3.0 t . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 108.277 -1.009 . . . . 0.0 108.277 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.479 ' HE2' ' CE3' ' A' ' 5' ' ' DTR . 0.0 OUTLIER 178.52 134.65 0.08 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.259 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -101.28 -60.89 1.45 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.14 . . . . 0.0 111.03 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -173.95 83.29 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 109.26 -179.924 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.479 ' CE3' ' HE2' ' A' ' 2' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' IAM . . . . . 0.811 HK22 ' OG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.811 ' OG1' HK22 ' A' ' 6' ' ' IAM . 31.7 m -53.38 -107.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 110.342 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' IYR . . . . . 0.761 ' HH ' HG23 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.761 HG23 ' HH ' ' A' ' 8' ' ' IYR . 16.5 p 40.95 -162.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.592 1.183 . . . . 0.0 110.467 -179.918 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.5 t -87.57 -50.48 6.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.634 1.209 . . . . 0.0 109.94 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 1 C--O 1.319 4.746 0 O-C-N 124.447 1.092 . . . . 0.0 108.328 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 2.2 t . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 108.312 -0.995 . . . . 0.0 108.312 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.47 ' HG3' ' CB ' ' A' ' 10' ' ' SER . 0.0 OUTLIER 74.46 168.31 0.29 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 -179.981 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . 0.681 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -40.61 -72.63 0.06 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.576 1.173 . . . . 0.0 111.113 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.681 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . 163.67 119.5 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 109.333 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.626 ' CE2' ' HB1' ' A' ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' IAM . . . . . 0.564 ' CE1' ' OG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.671 HG22 ' N ' ' A' ' 8' ' ' IYR . 3.6 m -71.3 -103.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 110.385 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' IYR . . . . . 0.872 ' HH ' HG23 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.872 HG23 ' HH ' ' A' ' 8' ' ' IYR . 25.0 p -67.08 -168.99 0.08 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.479 1.112 . . . . 0.0 110.325 -179.925 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . 0.833 ' O ' ' O ' ' A' ' 11' ' ' CYS . 4.8 t -112.58 -50.35 2.9 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.462 1.101 . . . . 0.0 110.022 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . 0.833 ' O ' ' O ' ' A' ' 10' ' ' SER . 0.7 OUTLIER . . . . . 1 C--O 1.32 4.776 0 O-C-N 124.39 1.056 . . . . 0.0 108.298 179.95 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.469 ' O ' ' CB ' ' A' ' 2' ' ' LYS . 35.1 t . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 108.374 -0.973 . . . . 0.0 108.374 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.469 ' CB ' ' O ' ' A' ' 1' ' ' CYS . 0.0 OUTLIER 165.69 171.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 109.271 -179.932 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . 0.699 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -37.65 -63.76 0.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.648 1.218 . . . . 0.0 111.065 179.924 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.699 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . 163.13 132.16 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.46 1.1 . . . . 0.0 109.297 179.902 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.539 ' CE2' ' HB1' ' A' ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' IAM . . . . . 0.54 ' CE2' ' OG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.686 HG22 ' N ' ' A' ' 8' ' ' IYR . 2.7 m -64.44 -101.23 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.496 1.123 . . . . 0.0 110.34 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' IYR . . . . . 0.686 ' N ' HG22 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.678 HG23 ' HH ' ' A' ' 8' ' ' IYR . 74.4 p -58.23 135.57 57.14 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.463 1.102 . . . . 0.0 110.344 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 8.6 t -52.17 -61.88 1.99 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 109.935 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 72.0 m . . . . . 1 C--O 1.32 4.787 0 O-C-N 124.424 1.078 . . . . 0.0 108.251 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 3.2 t . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 108.286 -1.005 . . . . 0.0 108.286 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.2 mmmt 71.22 169.06 0.32 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . 0.69 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -38.13 -71.67 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 110.948 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.692 ' HB1' ' CE2' ' A' ' 5' ' ' DTR . . . 163.04 121.68 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.333 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.692 ' CE2' ' HB1' ' A' ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' IAM . . . . . 0.571 ' CE1' ' OG1' ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.696 HG22 ' N ' ' A' ' 8' ' ' IYR . 2.4 m -79.08 -101.46 0.02 OUTLIER 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.532 1.145 . . . . 0.0 110.346 -179.917 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' IYR . . . . . 0.696 ' N ' HG22 ' A' ' 7' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.675 HG21 ' CA ' ' A' ' 5' ' ' DTR . 72.8 p -49.46 179.41 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 110.398 179.928 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.8 t -102.43 -59.33 1.72 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 0.0 110.085 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 1 C--O 1.319 4.744 0 O-C-N 124.491 1.119 . . . . 0.0 108.329 179.895 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 2.2 t . . . . . 0 N--CA 1.454 -0.243 0 N-CA-C 108.335 -0.987 . . . . 0.0 108.335 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 75.23 171.76 0.27 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.568 1.168 . . . . 0.0 109.315 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . 0.687 ' O ' ' HB2' ' A' ' 4' ' ' ALA . 0.2 OUTLIER -41.07 -73.17 0.05 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.445 1.091 . . . . 0.0 110.941 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.687 ' HB2' ' O ' ' A' ' 3' ' ' PHE . . . 162.75 147.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.578 1.174 . . . . 0.0 109.373 -179.839 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.481 ' CE2' ' HB1' ' A' ' 4' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' IAM . . . . . 0.444 ' HD1' ' N ' ' A' ' 6' ' ' IAM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.723 HG22 ' N ' ' A' ' 8' ' ' IYR . 1.9 m -68.65 -100.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 110.413 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' IYR . . . . . 0.748 ' HH ' HG23 ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.748 HG23 ' HH ' ' A' ' 8' ' ' IYR . 71.9 p -54.45 -175.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 110.35 -179.927 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.4 t -111.49 -33.88 6.26 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.504 1.127 . . . . 0.0 109.907 -179.904 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 1 C--O 1.32 4.766 0 O-C-N 124.427 1.08 . . . . 0.0 108.262 -179.938 . . . . . . . . 2 2 . 1 stop_ save_