data_2m7j_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 2m7j _Structure_validation_residue.Date_analyzed 2016-10-08 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' ' ' THR . . . . . 0.404 ' O ' ' O ' ' A' ' 2' ' ' TRP . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.405 -0.221 . . . . 0.0 110.405 . . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.531 ' CG ' ' N ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -52.8 -177.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.947 -1.131 . . . . 0.0 107.947 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.531 ' N ' ' CG ' ' A' ' 2' ' ' TRP . 1.2 tp 176.54 -56.59 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.512 1.132 . . . . 0.0 109.318 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 10.9 ttpt 61.33 103.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.552 1.157 . . . . 0.0 109.345 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.5 ttpt -155.44 -55.12 0.09 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.451 1.095 . . . . 0.0 109.298 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . 0.495 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 0.2 OUTLIER -139.33 93.48 2.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.132 . . . . 0.0 110.257 -179.952 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.495 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.18 -17.46 0.47 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.555 1.16 . . . . 0.0 110.279 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 2.3 m-90 -80.13 150.05 30.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.504 1.127 . . . . 0.0 107.989 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.402 ' O ' ' O ' ' A' ' 10' ' ' LYS . 0.0 OUTLIER -136.39 -146.29 0.23 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 0.405 ' O ' ' C ' ' A' ' 11' ' ' ALA . 0.7 OUTLIER -50.56 179.96 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.541 1.151 . . . . 0.0 109.382 179.949 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.438 ' HA ' ' CB ' ' A' ' 2' ' ' TRP . . . -40.05 125.75 2.01 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.502 1.126 . . . . 0.0 109.315 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 5.6 tmtt? . . . . . 0 C--N 1.325 -0.48 0 CA-C-O 123.765 1.745 . . . . 0.0 109.317 179.998 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 54.3 m . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.407 -0.22 . . . . 0.0 110.407 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.528 ' CH2' ' HB3' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -71.55 -47.87 52.27 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.481 1.113 . . . . 0.0 108.024 179.961 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.504 ' CD1' ' O ' ' A' ' 3' ' ' LEU . 1.4 pp 37.66 85.09 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 109.276 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -133.3 122.51 23.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 0.0 109.255 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 25.4 tttt -129.2 -77.88 0.55 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.488 1.118 . . . . 0.0 109.252 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . 0.541 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 5.5 ptm180 -156.82 67.84 0.56 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.146 . . . . 0.0 110.335 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.541 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.6 OUTLIER 155.66 -22.6 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 110.276 -179.956 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.488 ' CD1' HD12 ' A' ' 3' ' ' LEU . 10.3 m-90 -89.22 -92.07 0.12 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 107.997 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.455 ' O ' ' CG ' ' A' ' 9' ' ' LYS . 0.9 OUTLIER 40.57 33.49 0.19 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.62 -25.71 16.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 109.335 179.95 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.533 ' O ' ' CG ' ' A' ' 12' ' ' LYS . . . 62.45 -142.94 0.4 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 109.3 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.533 ' CG ' ' O ' ' A' ' 11' ' ' ALA . 4.6 pttt . . . . . 0 C--N 1.324 -0.503 0 CA-C-O 123.74 1.733 . . . . 0.0 109.285 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 8.8 t . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.444 -0.206 . . . . 0.0 110.444 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.605 ' CD1' ' C ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -52.93 -177.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 107.991 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.589 ' N ' ' CG ' ' A' ' 2' ' ' TRP . 0.2 OUTLIER -177.68 157.93 1.28 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.547 1.155 . . . . 0.0 109.306 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.403 ' CB ' ' O ' ' A' ' 8' ' ' TRP . 4.0 pttt -167.66 177.54 5.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.334 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -162.81 -80.45 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.529 1.143 . . . . 0.0 109.365 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . 0.521 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 37.6 ttt180 -145.33 37.53 1.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 110.207 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.521 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 5.9 mmt180 156.23 -22.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 0.0 110.275 179.933 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.403 ' O ' ' CB ' ' A' ' 4' ' ' LYS . 15.0 m-90 -81.7 134.92 35.51 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 107.992 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.8 tttm -152.53 23.5 0.61 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 0.507 ' O ' ' CB ' ' A' ' 11' ' ' ALA . 0.7 OUTLIER -79.99 -83.62 0.1 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.1 . . . . 0.0 109.299 179.991 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.507 ' CB ' ' O ' ' A' ' 10' ' ' LYS . . . 162.38 -81.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 0.0 109.3 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.498 ' CB ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 CA-C-O 123.775 1.75 . . . . 0.0 109.28 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.452 -0.353 0 CA-C-O 120.583 0.23 . . . . 0.0 110.464 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 19.9 p-90 -60.56 -62.98 1.46 Allowed 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.022 -1.103 . . . . 0.0 108.022 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.7 mt 58.34 163.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.43 ' HG3' ' N ' ' A' ' 5' ' ' LYS . 5.0 pttt -141.38 -139.23 0.12 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.487 1.117 . . . . 0.0 109.352 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.43 ' N ' ' HG3' ' A' ' 4' ' ' LYS . 0.8 OUTLIER 73.83 33.32 1.01 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.468 1.105 . . . . 0.0 109.298 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 166.96 -162.61 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.595 1.185 . . . . 0.0 110.325 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.08 -20.28 1.39 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.574 1.171 . . . . 0.0 110.351 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 5.5 m-90 -75.54 121.97 23.19 Favored 'General case' 0 C--N 1.326 -0.418 0 N-CA-C 107.949 -1.13 . . . . 0.0 107.949 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 3.1 ttmt -176.76 38.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 0.407 ' HD3' ' N ' ' A' ' 11' ' ' ALA . 6.0 tmtt? -109.52 -78.36 0.59 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 109.278 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.407 ' N ' ' HD3' ' A' ' 10' ' ' LYS . . . 169.44 -106.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.415 1.072 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.4 mttp . . . . . 0 C--N 1.324 -0.502 0 CA-C-O 123.698 1.713 . . . . 0.0 109.366 -179.948 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.399 -0.223 . . . . 0.0 110.399 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.57 ' CD1' ' HA ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -90.86 171.79 9.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 108.037 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.5 tp -104.35 -55.97 2.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.326 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 14.1 tttp 51.34 77.59 0.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 10.8 tttt -91.9 -63.66 1.22 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 109.269 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . 0.499 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 3.2 ttt180 -145.46 94.2 2.48 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.489 1.118 . . . . 0.0 110.247 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.499 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.24 -17.57 0.46 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.15 . . . . 0.0 110.358 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 1.3 m0 -70.23 150.37 46.49 Favored 'General case' 0 C--N 1.326 -0.438 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -171.93 60.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 0.0 109.318 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -101.69 79.23 1.91 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 109.251 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.57 ' HA ' ' CD1' ' A' ' 2' ' ' TRP . . . -49.79 -81.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.402 1.064 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.5 tttt . . . . . 0 C--N 1.325 -0.472 0 CA-C-O 123.796 1.76 . . . . 0.0 109.269 179.958 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 110.37 -0.233 . . . . 0.0 110.37 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.497 ' CB ' ' O ' ' A' ' 10' ' ' LYS . 0.0 OUTLIER -88.54 168.04 12.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 0.0 108.021 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -98.76 151.96 20.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 109.326 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 12.7 pttt -171.96 129.2 0.62 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.456 1.098 . . . . 0.0 109.331 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.6 ttmm -135.36 -72.25 0.47 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . 0.537 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 1.3 tpt180 -147.99 46.54 1.08 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 110.307 179.898 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.537 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.3 OUTLIER 155.86 -22.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 110.31 179.952 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 16.8 m-90 -86.09 137.74 32.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 107.967 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -170.21 69.47 0.05 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.438 1.086 . . . . 0.0 109.344 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -102.64 -170.0 1.74 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.41 ' HA ' ' CG ' ' A' ' 2' ' ' TRP . . . -154.67 131.79 11.0 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.417 1.073 . . . . 0.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.449 ' O ' ' CG ' ' A' ' 12' ' ' LYS . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 CA-C-O 123.769 1.747 . . . . 0.0 109.267 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 1' ' ' THR . . . . . 0.5 ' O ' ' CG2' ' A' ' 1' ' ' THR . 1.2 t . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.424 -0.213 . . . . 0.0 110.424 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.516 ' CB ' ' HA ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -127.77 -50.3 1.36 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 108.038 -179.971 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.41 ' CA ' ' O ' ' A' ' 10' ' ' LYS . 0.7 OUTLIER 62.17 154.85 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.111 . . . . 0.0 109.363 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.1 ttpm? -113.33 75.56 0.93 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.462 1.101 . . . . 0.0 109.274 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -79.77 -81.42 0.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . 0.497 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 2.5 tpt180 -139.97 112.16 7.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.13 . . . . 0.0 110.327 179.929 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.497 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.21 -17.73 0.45 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.347 -179.955 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 4.4 m0 -79.4 -172.2 3.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.1 . . . . 0.0 108.052 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.401 ' O ' ' C ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -124.28 -174.09 2.92 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.475 1.109 . . . . 0.0 109.35 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 0.41 ' O ' ' CA ' ' A' ' 3' ' ' LEU . 0.1 OUTLIER -40.13 -89.67 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.451 1.095 . . . . 0.0 109.332 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.516 ' HA ' ' CB ' ' A' ' 2' ' ' TRP . . . -175.66 -71.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.452 1.095 . . . . 0.0 109.319 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.4 mttm . . . . . 0 C--N 1.325 -0.482 0 CA-C-O 123.655 1.693 . . . . 0.0 109.313 -179.988 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.466 -0.198 . . . . 0.0 110.466 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.57 ' CD1' ' HA ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -89.34 139.53 30.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 0.0 108.015 -179.922 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.7 tt -92.06 -43.77 9.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.262 -179.945 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER 69.62 131.45 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.126 . . . . 0.0 109.335 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 5.7 tptt -167.5 -47.01 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.525 1.141 . . . . 0.0 109.287 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . 0.539 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 3.3 tpp180 -176.22 42.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.31 -179.946 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.539 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 2.6 mtt180 155.06 -21.21 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.424 1.077 . . . . 0.0 110.263 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 17.5 m-90 -88.27 47.59 1.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.006 -1.109 . . . . 0.0 108.006 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -121.62 33.26 5.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.278 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 0.4 ' O ' ' O ' ' A' ' 11' ' ' ALA . 15.6 tttt -125.72 10.45 7.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.57 ' HA ' ' CD1' ' A' ' 2' ' ' TRP . . . 58.32 110.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.279 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 CA-C-O 123.684 1.707 . . . . 0.0 109.308 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 53.3 m . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.631 ' CZ3' ' CB ' ' A' ' 11' ' ' ALA . 29.8 m95 -45.41 153.97 0.21 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.99 -1.115 . . . . 0.0 107.99 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -133.17 112.58 11.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 109.3 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.1 pttp -135.06 143.07 46.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 1.089 . . . . 0.0 109.263 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.4 mttt -161.07 -66.53 0.06 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 0.0 109.297 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . 0.483 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 0.0 OUTLIER -134.45 81.39 1.91 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.463 1.102 . . . . 0.0 110.269 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.483 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.48 -17.82 0.44 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.442 1.088 . . . . 0.0 110.243 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 2.3 m0 -61.11 156.7 17.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 108.006 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -169.63 48.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.346 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.8 154.53 41.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 0.0 109.335 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.631 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . . . -140.83 -47.32 0.41 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.251 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 CA-C-O 123.696 1.712 . . . . 0.0 109.295 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 44.3 m . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.383 -0.229 . . . . 0.0 110.383 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.443 ' CD1' ' N ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -90.59 126.22 35.88 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.518 1.136 . . . . 0.0 107.983 -179.959 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 6.9 mp -93.89 68.5 3.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.093 . . . . 0.0 109.3 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 23.7 tttt -86.44 132.4 33.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.128 . . . . 0.0 109.32 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -146.03 -67.57 0.29 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . 0.502 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 5.2 tpm_? -139.19 91.46 2.51 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.467 1.104 . . . . 0.0 110.318 179.935 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.502 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.23 -17.37 0.47 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 110.28 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 1.2 m-90 -81.21 137.12 35.89 Favored 'General case' 0 C--N 1.324 -0.539 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 13.1 ttpt -174.36 70.5 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 0.538 ' O ' ' CB ' ' A' ' 11' ' ' ALA . 14.1 tptt -59.84 -71.57 0.13 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.342 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.538 ' CB ' ' O ' ' A' ' 10' ' ' LYS . . . 87.51 -41.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 1.094 . . . . 0.0 109.312 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.428 ' C ' ' O ' ' A' ' 11' ' ' ALA . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 CA-C-O 123.759 1.742 . . . . 0.0 109.271 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 7.3 t . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.424 -0.213 . . . . 0.0 110.424 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.543 ' CB ' ' HA ' ' A' ' 11' ' ' ALA . 6.3 m0 -82.29 169.85 16.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 108.003 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.407 ' O ' ' C ' ' A' ' 4' ' ' LYS . 7.1 tp -136.2 27.03 3.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 109.405 179.921 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 3' ' ' LEU . 20.5 pttt 39.96 64.33 0.9 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.413 1.07 . . . . 0.0 109.338 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.9 tptp -77.98 -132.86 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . 0.513 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 7.6 ttp180 -89.75 115.28 26.99 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 110.255 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.513 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.73 -17.82 0.43 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 110.266 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.514 ' CD1' ' CH2' ' A' ' 2' ' ' TRP . 1.3 m-90 -93.48 125.03 37.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 107.99 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.447 ' CG ' ' N ' ' A' ' 10' ' ' LYS . 1.3 ptmt -79.27 -165.99 0.87 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.351 179.934 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 0.447 ' N ' ' CG ' ' A' ' 9' ' ' LYS . 5.3 tttt -36.64 144.52 0.06 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.507 1.13 . . . . 0.0 109.213 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.543 ' HA ' ' CB ' ' A' ' 2' ' ' TRP . . . -42.18 -81.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 109.295 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 CA-C-O 123.799 1.761 . . . . 0.0 109.277 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 1.7 m . . . . . 0 N--CA 1.452 -0.366 0 N-CA-C 110.457 -0.201 . . . . 0.0 110.457 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.46 ' O ' ' CB ' ' A' ' 11' ' ' ALA . 15.9 m0 -59.55 177.8 0.18 Allowed 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 107.958 -1.127 . . . . 0.0 107.958 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.522 ' CD1' ' N ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -146.05 94.49 2.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.153 . . . . 0.0 109.267 179.976 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.2 pttt -50.5 120.98 5.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.353 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -127.23 -73.62 0.61 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.567 1.167 . . . . 0.0 109.291 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . 0.532 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 0.5 OUTLIER -155.99 51.83 0.55 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.432 1.082 . . . . 0.0 110.293 -179.927 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.532 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.1 OUTLIER 156.09 -22.79 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.571 1.169 . . . . 0.0 110.335 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 12.8 m-90 -84.83 174.21 10.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 107.964 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.465 ' O ' ' C ' ' A' ' 10' ' ' LYS . 0.7 OUTLIER -158.66 176.09 12.82 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 0.465 ' C ' ' O ' ' A' ' 9' ' ' LYS . 0.6 OUTLIER 35.44 83.49 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.547 1.154 . . . . 0.0 109.247 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.46 ' CB ' ' O ' ' A' ' 2' ' ' TRP . . . -108.93 -55.78 2.36 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 179.922 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.513 0 CA-C-O 123.787 1.756 . . . . 0.0 109.353 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 97.9 m . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.387 -0.227 . . . . 0.0 110.387 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.44 ' CD1' ' N ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -96.15 -60.13 1.69 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 107.99 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 78.3 2.85 2.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.489 ' HB3' ' N ' ' A' ' 9' ' ' LYS . 5.7 mmtp -73.29 80.76 1.34 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.471 1.107 . . . . 0.0 109.256 -179.901 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.3 ttpp -122.22 64.14 0.94 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.562 1.164 . . . . 0.0 109.349 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . 0.411 ' C ' ' N ' ' A' ' 8' ' ' TRP . 2.3 ttm-85 174.41 -151.8 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.445 1.09 . . . . 0.0 110.288 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 2.1 ttt180 -47.14 -22.64 0.39 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 110.299 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.415 ' O ' ' C ' ' A' ' 9' ' ' LYS . 24.6 m-90 -76.21 -80.35 0.09 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.122 . . . . 0.0 107.973 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.489 ' N ' ' HB3' ' A' ' 4' ' ' LYS . 0.2 OUTLIER 39.29 86.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.316 -179.951 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 0.552 ' O ' ' CB ' ' A' ' 11' ' ' ALA . 0.7 OUTLIER -149.34 -77.68 0.15 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.314 179.959 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.552 ' CB ' ' O ' ' A' ' 10' ' ' LYS . . . 159.09 160.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.574 1.171 . . . . 0.0 109.291 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.324 -0.538 0 CA-C-O 123.685 1.707 . . . . 0.0 109.367 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 3.3 t . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.421 -0.215 . . . . 0.0 110.421 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.608 ' CG ' ' HA ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -132.8 -158.95 0.93 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 107.991 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -149.0 74.61 1.26 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.422 1.077 . . . . 0.0 109.3 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.8 mptt -58.02 -96.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.273 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.456 ' O ' ' CB ' ' A' ' 6' ' ' ARG . 2.8 mttt 40.92 43.33 1.72 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.12 . . . . 0.0 109.328 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . 0.456 ' CB ' ' O ' ' A' ' 5' ' ' LYS . 2.3 mtt180 161.36 -167.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 110.335 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.34 -16.6 5.86 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.334 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 2.6 m-90 -69.59 120.63 15.66 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.554 1.159 . . . . 0.0 108.003 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 6.3 ttpt -147.61 19.18 1.17 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.493 1.12 . . . . 0.0 109.346 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 0.567 ' HB3' ' CH2' ' A' ' 2' ' ' TRP . 1.6 ttmt -97.36 60.51 1.63 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.608 ' HA ' ' CG ' ' A' ' 2' ' ' TRP . . . -41.7 -81.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.336 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.457 0 CA-C-O 123.724 1.726 . . . . 0.0 109.281 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 1.3 m . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.435 -0.209 . . . . 0.0 110.435 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.546 ' N ' ' CD1' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -73.05 128.85 36.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.6 1.188 . . . . 0.0 107.995 -179.938 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 6.3 mt -64.71 179.84 0.59 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 6' ' ' ARG . 1.4 ttpt -170.25 -59.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 109.254 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 64.01 -77.13 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 0.0 109.339 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . 0.532 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 7.0 ptt180 -179.97 59.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 110.31 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.532 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.3 OUTLIER 155.31 -21.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.264 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 19.0 m-90 -93.99 160.27 14.79 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.921 -1.14 . . . . 0.0 107.921 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.6 ttpt -177.06 47.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.575 1.172 . . . . 0.0 109.256 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 3.5 tptm -79.36 -160.04 0.23 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.281 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -137.25 -99.12 0.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 109.319 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.1 tptt . . . . . 0 C--N 1.324 -0.515 0 CA-C-O 123.736 1.731 . . . . 0.0 109.294 179.994 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 2.5 t . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.419 -0.215 . . . . 0.0 110.419 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -92.1 -65.99 0.96 Allowed 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 71.14 -161.53 0.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.275 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.501 ' HB3' ' N ' ' A' ' 9' ' ' LYS . 11.5 mttp 68.8 139.59 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.309 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 39.1 mttt -143.25 163.23 33.52 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . 0.447 ' O ' ' N ' ' A' ' 8' ' ' TRP . 4.4 ttm-85 65.2 -152.45 0.27 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 110.291 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.89 -28.17 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 110.322 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.447 ' N ' ' O ' ' A' ' 6' ' ' ARG . 20.5 m-90 -77.06 -97.81 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.501 ' N ' ' HB3' ' A' ' 4' ' ' LYS . 18.2 ttpt 44.53 94.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 109.316 179.935 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 11.8 tttt -116.26 164.64 14.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.138 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -122.73 143.09 50.03 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.453 1.096 . . . . 0.0 109.346 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.7 tttt . . . . . 0 C--N 1.325 -0.477 0 CA-C-O 123.709 1.719 . . . . 0.0 109.221 -179.936 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.368 0 N-CA-C 110.447 -0.205 . . . . 0.0 110.447 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.456 ' HB2' ' HA ' ' A' ' 11' ' ' ALA . 1.1 m0 -105.01 -93.05 0.36 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 108.004 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.505 ' O ' ' CB ' ' A' ' 4' ' ' LYS . 0.3 OUTLIER -173.93 -59.62 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.13 . . . . 0.0 109.265 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.505 ' CB ' ' O ' ' A' ' 3' ' ' LEU . 5.1 tttt 88.18 86.55 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.519 1.137 . . . . 0.0 109.318 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 4.4 ttmt -147.92 -76.94 0.17 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 109.34 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . 0.492 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 2.7 ttm180 -124.38 102.35 7.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 110.226 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.492 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 83.89 -17.51 0.47 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 110.282 179.949 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 5.6 m-90 -87.04 134.75 33.46 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 107.967 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -84.85 -169.11 2.48 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.526 1.141 . . . . 0.0 109.307 179.938 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -41.47 -66.55 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.094 . . . . 0.0 109.293 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.497 ' CB ' ' O ' ' A' ' 10' ' ' LYS . . . 163.1 -29.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.2 tttp . . . . . 0 C--N 1.325 -0.495 0 CA-C-O 123.728 1.728 . . . . 0.0 109.249 179.97 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.449 -0.204 . . . . 0.0 110.449 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.482 ' N ' ' CD1' ' A' ' 2' ' ' TRP . 0.4 OUTLIER -61.07 -56.68 18.13 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 107.981 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 8.3 tt 67.0 118.71 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.525 1.14 . . . . 0.0 109.284 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.28 -172.79 2.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 0.0 109.267 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -158.77 -90.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.351 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . 0.494 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 1.3 tpt180 -127.57 99.48 5.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.554 1.159 . . . . 0.0 110.279 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.494 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.5 OUTLIER 84.26 -17.27 0.47 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 110.224 179.938 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 1.1 m0 -78.15 152.92 32.51 Favored 'General case' 0 C--N 1.324 -0.522 0 N-CA-C 107.976 -1.12 . . . . 0.0 107.976 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 3.2 ttpp -172.22 51.93 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.331 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.39 -171.67 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.275 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -156.66 177.75 11.13 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.469 1.106 . . . . 0.0 109.285 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 CA-C-O 123.675 1.702 . . . . 0.0 109.311 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 1' ' ' THR . . . . . 0.524 ' OG1' ' N ' ' A' ' 2' ' ' TRP . 6.1 t . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.434 -0.21 . . . . 0.0 110.434 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.581 ' CH2' ' HB3' ' A' ' 4' ' ' LYS . 0.0 OUTLIER 56.4 165.59 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 0.0 108.088 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.437 ' HB2' ' O ' ' A' ' 2' ' ' TRP . 0.2 OUTLIER 176.52 62.28 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.151 . . . . 0.0 109.311 -180.0 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.581 ' HB3' ' CH2' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -39.23 124.17 1.48 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.437 1.086 . . . . 0.0 109.293 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -158.19 -79.78 0.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.296 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . 0.507 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 0.0 OUTLIER -137.76 104.11 5.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 110.347 179.929 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.507 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.2 OUTLIER 84.34 -17.46 0.46 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 110.306 -179.928 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 1.3 m-90 -83.11 124.2 30.24 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.011 -1.107 . . . . 0.0 108.011 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -155.48 24.53 0.4 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 109.282 -179.935 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.38 87.63 3.08 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.597 1.186 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.427 ' HA ' ' HB2' ' A' ' 2' ' ' TRP . . . -80.38 143.84 33.18 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.521 1.138 . . . . 0.0 109.342 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.444 ' HG3' ' CG2' ' A' ' 1' ' ' THR . 6.7 ptmt . . . . . 0 C--N 1.325 -0.497 0 CA-C-O 123.823 1.773 . . . . 0.0 109.312 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 1.1 m . . . . . 0 N--CA 1.452 -0.345 0 CA-C-O 120.574 0.226 . . . . 0.0 110.433 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.518 ' CD1' ' N ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -92.77 -77.24 0.45 Allowed 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 108.03 -1.1 . . . . 0.0 108.03 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.419 ' O ' ' O ' ' A' ' 8' ' ' TRP . 0.3 OUTLIER 78.37 152.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.294 179.958 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.46 ' HA ' ' O ' ' A' ' 8' ' ' TRP . 1.8 ttpp -127.46 -71.19 0.68 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.546 1.154 . . . . 0.0 109.335 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.432 ' N ' ' HG2' ' A' ' 4' ' ' LYS . 4.0 tmtt? 74.12 -70.64 0.15 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.557 1.161 . . . . 0.0 109.359 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -128.25 55.61 1.66 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.43 1.081 . . . . 0.0 110.3 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' ARG . . . . . 0.475 ' O ' ' N ' ' A' ' 9' ' ' LYS . 0.0 OUTLIER 75.56 -6.58 1.95 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 110.281 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.46 ' O ' ' HA ' ' A' ' 4' ' ' LYS . 1.1 m0 -69.79 58.63 0.15 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 1.148 . . . . 0.0 108.035 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.475 ' N ' ' O ' ' A' ' 7' ' ' ARG . 15.4 ttpt -85.72 62.69 7.62 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.567 1.167 . . . . 0.0 109.315 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 4.3 ttpm? -75.73 101.78 5.17 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 109.352 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -73.73 92.53 2.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 109.287 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.0 ttmt . . . . . 0 C--N 1.326 -0.438 0 CA-C-O 123.755 1.741 . . . . 0.0 109.302 179.992 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' THR . . . . . 0.5 ' CB ' ' O ' ' A' ' 14' ' ' PRO . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.405 -0.221 . . . . 0.0 110.405 . . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.531 ' CG ' ' N ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -52.8 -177.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.947 -1.131 . . . . 0.0 107.947 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.531 ' N ' ' CG ' ' A' ' 2' ' ' TRP . 1.2 tp 176.54 -56.59 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.512 1.132 . . . . 0.0 109.318 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 10.9 ttpt 61.33 103.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.552 1.157 . . . . 0.0 109.345 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.5 ttpt -155.44 -55.12 0.09 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.451 1.095 . . . . 0.0 109.298 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.495 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 0.2 OUTLIER -139.33 93.48 2.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.132 . . . . 0.0 110.257 -179.952 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.495 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.18 -17.46 0.47 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.555 1.16 . . . . 0.0 110.279 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 2.3 m-90 -80.13 150.05 30.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.504 1.127 . . . . 0.0 107.989 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.402 ' O ' ' O ' ' A' ' 10' ' ' LYS . 0.0 OUTLIER -136.39 -146.29 0.23 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.405 ' O ' ' C ' ' A' ' 11' ' ' ALA . 0.7 OUTLIER -50.56 179.96 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.541 1.151 . . . . 0.0 109.382 179.949 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.438 ' HA ' ' CB ' ' A' ' 2' ' ' TRP . . . -40.05 125.75 2.01 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.502 1.126 . . . . 0.0 109.315 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 5.6 tmtt? -148.34 92.11 1.98 Allowed 'General case' 0 C--N 1.325 -0.48 0 CA-C-O 123.765 1.745 . . . . 0.0 109.317 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . 0.5 ' O ' ' CB ' ' A' ' 1' ' ' THR . 57.7 Cg_endo . . . . . 0 CA--C 1.568 2.191 0 N-CA-C 117.543 2.093 . . . . 0.0 117.543 -171.368 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 54.3 m . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.407 -0.22 . . . . 0.0 110.407 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.528 ' CH2' ' HB3' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -71.55 -47.87 52.27 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.481 1.113 . . . . 0.0 108.024 179.961 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.504 ' CD1' ' O ' ' A' ' 3' ' ' LEU . 1.4 pp 37.66 85.09 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 109.276 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -133.3 122.51 23.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 0.0 109.255 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 25.4 tttt -129.2 -77.88 0.55 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.488 1.118 . . . . 0.0 109.252 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.541 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 5.5 ptm180 -156.82 67.84 0.56 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.146 . . . . 0.0 110.335 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.541 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.6 OUTLIER 155.66 -22.6 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 110.276 -179.956 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.488 ' CD1' HD12 ' A' ' 3' ' ' LEU . 10.3 m-90 -89.22 -92.07 0.12 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 107.997 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.455 ' O ' ' CG ' ' A' ' 9' ' ' LYS . 0.9 OUTLIER 40.57 33.49 0.19 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.62 -25.71 16.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 109.335 179.95 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.533 ' O ' ' CG ' ' A' ' 12' ' ' LYS . . . 62.45 -142.94 0.4 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 109.3 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.533 ' CG ' ' O ' ' A' ' 11' ' ' ALA . 4.6 pttt 54.42 161.76 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 CA-C-O 123.74 1.733 . . . . 0.0 109.285 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.7 Cg_endo . . . . . 0 CA--C 1.568 2.225 0 N-CA-C 117.517 2.083 . . . . 0.0 117.517 -171.316 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 8.8 t . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.444 -0.206 . . . . 0.0 110.444 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.605 ' CD1' ' C ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -52.93 -177.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 107.991 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.589 ' N ' ' CG ' ' A' ' 2' ' ' TRP . 0.2 OUTLIER -177.68 157.93 1.28 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.547 1.155 . . . . 0.0 109.306 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.403 ' CB ' ' O ' ' A' ' 8' ' ' TRP . 4.0 pttt -167.66 177.54 5.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.334 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -162.81 -80.45 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.529 1.143 . . . . 0.0 109.365 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.521 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 37.6 ttt180 -145.33 37.53 1.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 110.207 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.521 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 5.9 mmt180 156.23 -22.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 0.0 110.275 179.933 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.403 ' O ' ' CB ' ' A' ' 4' ' ' LYS . 15.0 m-90 -81.7 134.92 35.51 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 107.992 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.8 tttm -152.53 23.5 0.61 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.507 ' O ' ' CB ' ' A' ' 11' ' ' ALA . 0.7 OUTLIER -79.99 -83.62 0.1 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.1 . . . . 0.0 109.299 179.991 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.507 ' CB ' ' O ' ' A' ' 10' ' ' LYS . . . 162.38 -81.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 0.0 109.3 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.498 ' CB ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER 88.06 90.43 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 CA-C-O 123.775 1.75 . . . . 0.0 109.28 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.8 Cg_endo . . . . . 0 CA--C 1.567 2.133 0 N-CA-C 117.613 2.12 . . . . 0.0 117.613 -171.45 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.452 -0.353 0 CA-C-O 120.583 0.23 . . . . 0.0 110.464 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 19.9 p-90 -60.56 -62.98 1.46 Allowed 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.022 -1.103 . . . . 0.0 108.022 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.7 mt 58.34 163.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.43 ' HG3' ' N ' ' A' ' 5' ' ' LYS . 5.0 pttt -141.38 -139.23 0.12 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.487 1.117 . . . . 0.0 109.352 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.43 ' N ' ' HG3' ' A' ' 4' ' ' LYS . 0.8 OUTLIER 73.83 33.32 1.01 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.468 1.105 . . . . 0.0 109.298 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 166.96 -162.61 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.595 1.185 . . . . 0.0 110.325 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.08 -20.28 1.39 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.574 1.171 . . . . 0.0 110.351 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 5.5 m-90 -75.54 121.97 23.19 Favored 'General case' 0 C--N 1.326 -0.418 0 N-CA-C 107.949 -1.13 . . . . 0.0 107.949 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 3.1 ttmt -176.76 38.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.407 ' HD3' ' N ' ' A' ' 11' ' ' ALA . 6.0 tmtt? -109.52 -78.36 0.59 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 109.278 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.407 ' N ' ' HD3' ' A' ' 10' ' ' LYS . . . 169.44 -106.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.415 1.072 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.427 ' N ' ' HD2' ' A' ' 13' ' ' DPR . 3.4 mttp 62.28 68.08 0.69 Allowed 'General case' 0 C--N 1.324 -0.502 0 CA-C-O 123.698 1.713 . . . . 0.0 109.366 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' DPR . . . . . 0.427 ' HD2' ' N ' ' A' ' 12' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.9 Cg_endo . . . . . 0 CA--C 1.569 2.228 0 N-CA-C 117.567 2.103 . . . . 0.0 117.567 -171.329 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.399 -0.223 . . . . 0.0 110.399 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.57 ' CD1' ' HA ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -90.86 171.79 9.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 108.037 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.5 tp -104.35 -55.97 2.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.326 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 14.1 tttp 51.34 77.59 0.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 10.8 tttt -91.9 -63.66 1.22 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 109.269 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.499 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 3.2 ttt180 -145.46 94.2 2.48 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.489 1.118 . . . . 0.0 110.247 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.499 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.24 -17.57 0.46 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.15 . . . . 0.0 110.358 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 1.3 m0 -70.23 150.37 46.49 Favored 'General case' 0 C--N 1.326 -0.438 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -171.93 60.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 0.0 109.318 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -101.69 79.23 1.91 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 109.251 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.57 ' HA ' ' CD1' ' A' ' 2' ' ' TRP . . . -49.79 -81.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.402 1.064 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.5 tttt 48.91 91.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 CA-C-O 123.796 1.76 . . . . 0.0 109.269 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.7 Cg_endo . . . . . 0 CA--C 1.567 2.162 0 N-CA-C 117.594 2.113 . . . . 0.0 117.594 -171.404 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 110.37 -0.233 . . . . 0.0 110.37 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.497 ' CB ' ' O ' ' A' ' 10' ' ' LYS . 0.0 OUTLIER -88.54 168.04 12.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 0.0 108.021 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -98.76 151.96 20.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 109.326 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 12.7 pttt -171.96 129.2 0.62 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.456 1.098 . . . . 0.0 109.331 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.6 ttmm -135.36 -72.25 0.47 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.537 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 1.3 tpt180 -147.99 46.54 1.08 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 110.307 179.898 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.537 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.3 OUTLIER 155.86 -22.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 110.31 179.952 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 16.8 m-90 -86.09 137.74 32.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 107.967 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -170.21 69.47 0.05 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.438 1.086 . . . . 0.0 109.344 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -102.64 -170.0 1.74 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.41 ' HA ' ' CG ' ' A' ' 2' ' ' TRP . . . -154.67 131.79 11.0 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.417 1.073 . . . . 0.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.449 ' O ' ' CG ' ' A' ' 12' ' ' LYS . 0.1 OUTLIER -174.53 95.22 0.08 Allowed 'General case' 0 C--N 1.325 -0.471 0 CA-C-O 123.769 1.747 . . . . 0.0 109.267 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.7 Cg_endo . . . . . 0 CA--C 1.567 2.129 0 N-CA-C 117.612 2.12 . . . . 0.0 117.612 -171.382 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' THR . . . . . 0.5 ' O ' ' CG2' ' A' ' 1' ' ' THR . 1.2 t . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.424 -0.213 . . . . 0.0 110.424 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.516 ' CB ' ' HA ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -127.77 -50.3 1.36 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 108.038 -179.971 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.41 ' CA ' ' O ' ' A' ' 10' ' ' LYS . 0.7 OUTLIER 62.17 154.85 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.111 . . . . 0.0 109.363 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.1 ttpm? -113.33 75.56 0.93 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.462 1.101 . . . . 0.0 109.274 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -79.77 -81.42 0.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.497 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 2.5 tpt180 -139.97 112.16 7.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.13 . . . . 0.0 110.327 179.929 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.497 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.21 -17.73 0.45 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.347 -179.955 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 4.4 m0 -79.4 -172.2 3.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.1 . . . . 0.0 108.052 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.401 ' O ' ' C ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -124.28 -174.09 2.92 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.475 1.109 . . . . 0.0 109.35 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.41 ' O ' ' CA ' ' A' ' 3' ' ' LEU . 0.1 OUTLIER -40.13 -89.67 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.451 1.095 . . . . 0.0 109.332 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.516 ' HA ' ' CB ' ' A' ' 2' ' ' TRP . . . -175.66 -71.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.452 1.095 . . . . 0.0 109.319 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.4 mttm 61.16 124.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 CA-C-O 123.655 1.693 . . . . 0.0 109.313 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.9 Cg_endo . . . . . 0 CA--C 1.567 2.138 0 N-CA-C 117.642 2.132 . . . . 0.0 117.642 -171.458 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.466 -0.198 . . . . 0.0 110.466 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.57 ' CD1' ' HA ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -89.34 139.53 30.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 0.0 108.015 -179.922 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.7 tt -92.06 -43.77 9.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.262 -179.945 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER 69.62 131.45 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.126 . . . . 0.0 109.335 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 5.7 tptt -167.5 -47.01 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.525 1.141 . . . . 0.0 109.287 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.539 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 3.3 tpp180 -176.22 42.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.31 -179.946 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.539 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 2.6 mtt180 155.06 -21.21 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.424 1.077 . . . . 0.0 110.263 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 17.5 m-90 -88.27 47.59 1.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.006 -1.109 . . . . 0.0 108.006 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -121.62 33.26 5.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.278 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.4 ' O ' ' O ' ' A' ' 11' ' ' ALA . 15.6 tttt -125.72 10.45 7.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.57 ' HA ' ' CD1' ' A' ' 2' ' ' TRP . . . 58.32 110.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.279 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -122.08 89.04 3.04 Favored 'General case' 0 C--N 1.325 -0.466 0 CA-C-O 123.684 1.707 . . . . 0.0 109.308 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.7 Cg_endo . . . . . 0 CA--C 1.567 2.162 0 N-CA-C 117.518 2.084 . . . . 0.0 117.518 -171.352 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 53.3 m . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.631 ' CZ3' ' CB ' ' A' ' 11' ' ' ALA . 29.8 m95 -45.41 153.97 0.21 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.99 -1.115 . . . . 0.0 107.99 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -133.17 112.58 11.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 109.3 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.1 pttp -135.06 143.07 46.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 1.089 . . . . 0.0 109.263 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.4 mttt -161.07 -66.53 0.06 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 0.0 109.297 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.483 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 0.0 OUTLIER -134.45 81.39 1.91 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.463 1.102 . . . . 0.0 110.269 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.483 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.48 -17.82 0.44 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.442 1.088 . . . . 0.0 110.243 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 2.3 m0 -61.11 156.7 17.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 108.006 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -169.63 48.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.346 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.8 154.53 41.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 0.0 109.335 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.631 ' CB ' ' CZ3' ' A' ' 2' ' ' TRP . . . -140.83 -47.32 0.41 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.251 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -40.11 150.2 0.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 CA-C-O 123.696 1.712 . . . . 0.0 109.295 -179.937 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.8 Cg_endo . . . . . 0 CA--C 1.568 2.197 0 N-CA-C 117.574 2.105 . . . . 0.0 117.574 -171.413 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 44.3 m . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.383 -0.229 . . . . 0.0 110.383 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.443 ' CD1' ' N ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -90.59 126.22 35.88 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.518 1.136 . . . . 0.0 107.983 -179.959 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 6.9 mp -93.89 68.5 3.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.093 . . . . 0.0 109.3 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 23.7 tttt -86.44 132.4 33.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.128 . . . . 0.0 109.32 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -146.03 -67.57 0.29 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.502 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 5.2 tpm_? -139.19 91.46 2.51 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.467 1.104 . . . . 0.0 110.318 179.935 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.502 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.23 -17.37 0.47 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 110.28 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 1.2 m-90 -81.21 137.12 35.89 Favored 'General case' 0 C--N 1.324 -0.539 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 13.1 ttpt -174.36 70.5 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.538 ' O ' ' CB ' ' A' ' 11' ' ' ALA . 14.1 tptt -59.84 -71.57 0.13 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.342 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.538 ' CB ' ' O ' ' A' ' 10' ' ' LYS . . . 87.51 -41.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 1.094 . . . . 0.0 109.312 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.428 ' C ' ' O ' ' A' ' 11' ' ' ALA . 0.9 OUTLIER -37.87 106.1 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 CA-C-O 123.759 1.742 . . . . 0.0 109.271 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.7 Cg_endo . . . . . 0 CA--C 1.568 2.19 0 N-CA-C 117.646 2.133 . . . . 0.0 117.646 -171.438 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 7.3 t . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.424 -0.213 . . . . 0.0 110.424 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.543 ' CB ' ' HA ' ' A' ' 11' ' ' ALA . 6.3 m0 -82.29 169.85 16.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 108.003 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.407 ' O ' ' C ' ' A' ' 4' ' ' LYS . 7.1 tp -136.2 27.03 3.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 109.405 179.921 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 3' ' ' LEU . 20.5 pttt 39.96 64.33 0.9 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.413 1.07 . . . . 0.0 109.338 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.9 tptp -77.98 -132.86 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.513 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 7.6 ttp180 -89.75 115.28 26.99 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 110.255 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.513 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.73 -17.82 0.43 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 110.266 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.514 ' CD1' ' CH2' ' A' ' 2' ' ' TRP . 1.3 m-90 -93.48 125.03 37.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 107.99 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.447 ' CG ' ' N ' ' A' ' 10' ' ' LYS . 1.3 ptmt -79.27 -165.99 0.87 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.351 179.934 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.447 ' N ' ' CG ' ' A' ' 9' ' ' LYS . 5.3 tttt -36.64 144.52 0.06 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.507 1.13 . . . . 0.0 109.213 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.543 ' HA ' ' CB ' ' A' ' 2' ' ' TRP . . . -42.18 -81.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 109.295 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 61.32 150.97 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 CA-C-O 123.799 1.761 . . . . 0.0 109.277 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.9 Cg_endo . . . . . 0 CA--C 1.568 2.185 0 N-CA-C 117.598 2.114 . . . . 0.0 117.598 -171.359 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 1.7 m . . . . . 0 N--CA 1.452 -0.366 0 N-CA-C 110.457 -0.201 . . . . 0.0 110.457 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.46 ' O ' ' CB ' ' A' ' 11' ' ' ALA . 15.9 m0 -59.55 177.8 0.18 Allowed 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 107.958 -1.127 . . . . 0.0 107.958 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.522 ' CD1' ' N ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -146.05 94.49 2.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.153 . . . . 0.0 109.267 179.976 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.2 pttt -50.5 120.98 5.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.353 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -127.23 -73.62 0.61 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.567 1.167 . . . . 0.0 109.291 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.532 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 0.5 OUTLIER -155.99 51.83 0.55 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.432 1.082 . . . . 0.0 110.293 -179.927 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.532 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.1 OUTLIER 156.09 -22.79 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.571 1.169 . . . . 0.0 110.335 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 12.8 m-90 -84.83 174.21 10.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 107.964 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.465 ' O ' ' C ' ' A' ' 10' ' ' LYS . 0.7 OUTLIER -158.66 176.09 12.82 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.465 ' C ' ' O ' ' A' ' 9' ' ' LYS . 0.6 OUTLIER 35.44 83.49 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.547 1.154 . . . . 0.0 109.247 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.46 ' CB ' ' O ' ' A' ' 2' ' ' TRP . . . -108.93 -55.78 2.36 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 179.922 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER 39.51 73.35 0.12 Allowed 'General case' 0 C--N 1.324 -0.513 0 CA-C-O 123.787 1.756 . . . . 0.0 109.353 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.7 Cg_endo . . . . . 0 CA--C 1.568 2.186 0 N-CA-C 117.593 2.113 . . . . 0.0 117.593 -171.416 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 97.9 m . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.387 -0.227 . . . . 0.0 110.387 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.44 ' CD1' ' N ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -96.15 -60.13 1.69 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 107.99 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 78.3 2.85 2.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.489 ' HB3' ' N ' ' A' ' 9' ' ' LYS . 5.7 mmtp -73.29 80.76 1.34 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.471 1.107 . . . . 0.0 109.256 -179.901 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.3 ttpp -122.22 64.14 0.94 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.562 1.164 . . . . 0.0 109.349 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.411 ' C ' ' N ' ' A' ' 8' ' ' TRP . 2.3 ttm-85 174.41 -151.8 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.445 1.09 . . . . 0.0 110.288 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 2.1 ttt180 -47.14 -22.64 0.39 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 110.299 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.415 ' O ' ' C ' ' A' ' 9' ' ' LYS . 24.6 m-90 -76.21 -80.35 0.09 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.122 . . . . 0.0 107.973 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.489 ' N ' ' HB3' ' A' ' 4' ' ' LYS . 0.2 OUTLIER 39.29 86.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.316 -179.951 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.552 ' O ' ' CB ' ' A' ' 11' ' ' ALA . 0.7 OUTLIER -149.34 -77.68 0.15 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.314 179.959 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.552 ' CB ' ' O ' ' A' ' 10' ' ' LYS . . . 159.09 160.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.574 1.171 . . . . 0.0 109.291 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 174.32 70.7 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 CA-C-O 123.685 1.707 . . . . 0.0 109.367 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.7 Cg_endo . . . . . 0 CA--C 1.566 2.114 0 N-CA-C 117.551 2.097 . . . . 0.0 117.551 -171.372 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 3.3 t . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.421 -0.215 . . . . 0.0 110.421 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.608 ' CG ' ' HA ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -132.8 -158.95 0.93 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 107.991 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -149.0 74.61 1.26 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.422 1.077 . . . . 0.0 109.3 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.8 mptt -58.02 -96.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.273 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.456 ' O ' ' CB ' ' A' ' 6' ' ' ARG . 2.8 mttt 40.92 43.33 1.72 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.12 . . . . 0.0 109.328 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.456 ' CB ' ' O ' ' A' ' 5' ' ' LYS . 2.3 mtt180 161.36 -167.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 110.335 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.34 -16.6 5.86 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.334 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 2.6 m-90 -69.59 120.63 15.66 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.554 1.159 . . . . 0.0 108.003 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 6.3 ttpt -147.61 19.18 1.17 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.493 1.12 . . . . 0.0 109.346 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.567 ' HB3' ' CH2' ' A' ' 2' ' ' TRP . 1.6 ttmt -97.36 60.51 1.63 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.608 ' HA ' ' CG ' ' A' ' 2' ' ' TRP . . . -41.7 -81.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.336 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 74.69 93.95 0.07 Allowed 'General case' 0 C--N 1.325 -0.457 0 CA-C-O 123.724 1.726 . . . . 0.0 109.281 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.8 Cg_endo . . . . . 0 CA--C 1.568 2.195 0 N-CA-C 117.567 2.103 . . . . 0.0 117.567 -171.417 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' THR . . . . . 0.452 ' C ' ' O ' ' A' ' 14' ' ' PRO . 1.3 m . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.435 -0.209 . . . . 0.0 110.435 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.546 ' N ' ' CD1' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -73.05 128.85 36.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.6 1.188 . . . . 0.0 107.995 -179.938 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 6.3 mt -64.71 179.84 0.59 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 6' ' ' ARG . 1.4 ttpt -170.25 -59.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 109.254 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 64.01 -77.13 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 0.0 109.339 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.532 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 7.0 ptt180 -179.97 59.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 110.31 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.532 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.3 OUTLIER 155.31 -21.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.264 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 19.0 m-90 -93.99 160.27 14.79 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.921 -1.14 . . . . 0.0 107.921 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.6 ttpt -177.06 47.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.575 1.172 . . . . 0.0 109.256 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 3.5 tptm -79.36 -160.04 0.23 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.281 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -137.25 -99.12 0.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 109.319 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.1 tptt 42.74 69.06 0.42 Allowed 'General case' 0 C--N 1.324 -0.515 0 CA-C-O 123.736 1.731 . . . . 0.0 109.294 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . 0.452 ' O ' ' C ' ' A' ' 1' ' ' THR . 57.8 Cg_endo . . . . . 0 CA--C 1.568 2.191 0 N-CA-C 117.579 2.107 . . . . 0.0 117.579 -171.386 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' THR . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' DPR . 2.5 t . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.419 -0.215 . . . . 0.0 110.419 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -92.1 -65.99 0.96 Allowed 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 71.14 -161.53 0.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.275 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.501 ' HB3' ' N ' ' A' ' 9' ' ' LYS . 11.5 mttp 68.8 139.59 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.309 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 39.1 mttt -143.25 163.23 33.52 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.447 ' O ' ' N ' ' A' ' 8' ' ' TRP . 4.4 ttm-85 65.2 -152.45 0.27 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 110.291 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.89 -28.17 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 110.322 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.447 ' N ' ' O ' ' A' ' 6' ' ' ARG . 20.5 m-90 -77.06 -97.81 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.501 ' N ' ' HB3' ' A' ' 4' ' ' LYS . 18.2 ttpt 44.53 94.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 109.316 179.935 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 11.8 tttt -116.26 164.64 14.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.138 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -122.73 143.09 50.03 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.453 1.096 . . . . 0.0 109.346 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.7 tttt 173.6 80.37 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 CA-C-O 123.709 1.719 . . . . 0.0 109.221 -179.936 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' DPR . . . . . 0.45 ' O ' ' N ' ' A' ' 1' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.7 Cg_endo . . . . . 0 CA--C 1.567 2.147 0 N-CA-C 117.604 2.117 . . . . 0.0 117.604 -171.362 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' THR . . . . . 0.517 ' CB ' ' O ' ' A' ' 14' ' ' PRO . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.368 0 N-CA-C 110.447 -0.205 . . . . 0.0 110.447 . . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.456 ' HB2' ' HA ' ' A' ' 11' ' ' ALA . 1.1 m0 -105.01 -93.05 0.36 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 108.004 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.505 ' O ' ' CB ' ' A' ' 4' ' ' LYS . 0.3 OUTLIER -173.93 -59.62 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.13 . . . . 0.0 109.265 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.505 ' CB ' ' O ' ' A' ' 3' ' ' LEU . 5.1 tttt 88.18 86.55 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.519 1.137 . . . . 0.0 109.318 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 4.4 ttmt -147.92 -76.94 0.17 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 109.34 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.492 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 2.7 ttm180 -124.38 102.35 7.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 110.226 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.492 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 83.89 -17.51 0.47 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 110.282 179.949 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 5.6 m-90 -87.04 134.75 33.46 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 107.967 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -84.85 -169.11 2.48 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.526 1.141 . . . . 0.0 109.307 179.938 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -41.47 -66.55 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.094 . . . . 0.0 109.293 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.497 ' CB ' ' O ' ' A' ' 10' ' ' LYS . . . 163.1 -29.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.2 tttp 43.16 87.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 CA-C-O 123.728 1.728 . . . . 0.0 109.249 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . 0.517 ' O ' ' CB ' ' A' ' 1' ' ' THR . 57.7 Cg_endo . . . . . 0 CA--C 1.566 2.114 0 N-CA-C 117.608 2.118 . . . . 0.0 117.608 -171.432 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.449 -0.204 . . . . 0.0 110.449 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.482 ' N ' ' CD1' ' A' ' 2' ' ' TRP . 0.4 OUTLIER -61.07 -56.68 18.13 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 107.981 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 8.3 tt 67.0 118.71 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.525 1.14 . . . . 0.0 109.284 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.28 -172.79 2.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 0.0 109.267 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -158.77 -90.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.351 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.494 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 1.3 tpt180 -127.57 99.48 5.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.554 1.159 . . . . 0.0 110.279 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.494 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.5 OUTLIER 84.26 -17.27 0.47 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 110.224 179.938 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 1.1 m0 -78.15 152.92 32.51 Favored 'General case' 0 C--N 1.324 -0.522 0 N-CA-C 107.976 -1.12 . . . . 0.0 107.976 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 3.2 ttpp -172.22 51.93 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.331 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.39 -171.67 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.275 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -156.66 177.75 11.13 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.469 1.106 . . . . 0.0 109.285 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 75.36 163.35 0.26 Allowed 'General case' 0 C--N 1.324 -0.504 0 CA-C-O 123.675 1.702 . . . . 0.0 109.311 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.9 Cg_endo . . . . . 0 CA--C 1.567 2.161 0 N-CA-C 117.561 2.1 . . . . 0.0 117.561 -171.389 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' THR . . . . . 0.524 ' OG1' ' N ' ' A' ' 2' ' ' TRP . 6.1 t . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.434 -0.21 . . . . 0.0 110.434 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.581 ' CH2' ' HB3' ' A' ' 4' ' ' LYS . 0.0 OUTLIER 56.4 165.59 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 0.0 108.088 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.437 ' HB2' ' O ' ' A' ' 2' ' ' TRP . 0.2 OUTLIER 176.52 62.28 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.151 . . . . 0.0 109.311 -180.0 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.581 ' HB3' ' CH2' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -39.23 124.17 1.48 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.437 1.086 . . . . 0.0 109.293 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -158.19 -79.78 0.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.296 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.507 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 0.0 OUTLIER -137.76 104.11 5.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 110.347 179.929 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.507 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.2 OUTLIER 84.34 -17.46 0.46 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 110.306 -179.928 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 1.3 m-90 -83.11 124.2 30.24 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.011 -1.107 . . . . 0.0 108.011 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -155.48 24.53 0.4 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 109.282 -179.935 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.38 87.63 3.08 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.597 1.186 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.427 ' HA ' ' HB2' ' A' ' 2' ' ' TRP . . . -80.38 143.84 33.18 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.521 1.138 . . . . 0.0 109.342 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.444 ' HG3' ' CG2' ' A' ' 1' ' ' THR . 6.7 ptmt 178.18 65.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 CA-C-O 123.823 1.773 . . . . 0.0 109.312 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 58.0 Cg_endo . . . . . 0 CA--C 1.567 2.128 0 N-CA-C 117.628 2.126 . . . . 0.0 117.628 -171.445 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 1.1 m . . . . . 0 N--CA 1.452 -0.345 0 CA-C-O 120.574 0.226 . . . . 0.0 110.433 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.518 ' CD1' ' N ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -92.77 -77.24 0.45 Allowed 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 108.03 -1.1 . . . . 0.0 108.03 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.419 ' O ' ' O ' ' A' ' 8' ' ' TRP . 0.3 OUTLIER 78.37 152.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.294 179.958 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.46 ' HA ' ' O ' ' A' ' 8' ' ' TRP . 1.8 ttpp -127.46 -71.19 0.68 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.546 1.154 . . . . 0.0 109.335 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.432 ' N ' ' HG2' ' A' ' 4' ' ' LYS . 4.0 tmtt? 74.12 -70.64 0.15 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.557 1.161 . . . . 0.0 109.359 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -128.25 55.61 1.66 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.43 1.081 . . . . 0.0 110.3 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.475 ' O ' ' N ' ' A' ' 9' ' ' LYS . 0.0 OUTLIER 75.56 -6.58 1.95 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 110.281 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.46 ' O ' ' HA ' ' A' ' 4' ' ' LYS . 1.1 m0 -69.79 58.63 0.15 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 1.148 . . . . 0.0 108.035 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.475 ' N ' ' O ' ' A' ' 7' ' ' ARG . 15.4 ttpt -85.72 62.69 7.62 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.567 1.167 . . . . 0.0 109.315 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 4.3 ttpm? -75.73 101.78 5.17 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 109.352 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -73.73 92.53 2.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 109.287 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.0 ttmt -143.69 92.36 2.34 Favored 'General case' 0 C--N 1.326 -0.438 0 CA-C-O 123.755 1.741 . . . . 0.0 109.302 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.9 Cg_endo . . . . . 0 CA--C 1.567 2.135 0 N-CA-C 117.618 2.122 . . . . 0.0 117.618 -171.374 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 1' ' ' THR . . . . . 0.404 ' O ' ' O ' ' A' ' 2' ' ' TRP . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.405 -0.221 . . . . 0.0 110.405 . . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.531 ' CG ' ' N ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -52.8 -177.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.947 -1.131 . . . . 0.0 107.947 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.531 ' N ' ' CG ' ' A' ' 2' ' ' TRP . 1.2 tp 176.54 -56.59 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.512 1.132 . . . . 0.0 109.318 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 10.9 ttpt 61.33 103.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.552 1.157 . . . . 0.0 109.345 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.5 ttpt -155.44 -55.12 0.09 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.451 1.095 . . . . 0.0 109.298 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.495 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 0.2 OUTLIER -139.33 93.48 2.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.132 . . . . 0.0 110.257 -179.952 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.495 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.18 -17.46 0.47 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.555 1.16 . . . . 0.0 110.279 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 2.3 m-90 -80.13 150.05 30.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.504 1.127 . . . . 0.0 107.989 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.402 ' O ' ' O ' ' A' ' 10' ' ' LYS . 0.0 OUTLIER -136.39 -146.29 0.23 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 0.405 ' O ' ' C ' ' A' ' 11' ' ' ALA . 0.7 OUTLIER -50.56 179.96 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.541 1.151 . . . . 0.0 109.382 179.949 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.412 ' HA ' ' CB ' ' A' ' 2' ' ' TRP . . . -40.05 125.75 2.01 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.502 1.126 . . . . 0.0 109.315 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 5.6 tmtt? . . . . . 0 C--N 1.325 -0.48 0 CA-C-O 123.765 1.745 . . . . 0.0 109.317 179.998 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 54.3 m . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.407 -0.22 . . . . 0.0 110.407 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.723 ' CH2' ' HB2' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -71.55 -47.87 52.27 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.481 1.113 . . . . 0.0 108.024 179.961 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.695 HD12 ' O ' ' A' ' 3' ' ' LEU . 1.4 pp 37.66 85.09 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 109.276 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -133.3 122.51 23.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 0.0 109.255 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 25.4 tttt -129.2 -77.88 0.55 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.488 1.118 . . . . 0.0 109.252 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.541 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 5.5 ptm180 -156.82 67.84 0.56 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.146 . . . . 0.0 110.335 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.541 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.6 OUTLIER 155.66 -22.6 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 110.276 -179.956 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.437 ' CD1' HD11 ' A' ' 3' ' ' LEU . 10.3 m-90 -89.22 -92.07 0.12 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 107.997 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.455 ' CG ' ' O ' ' A' ' 9' ' ' LYS . 0.9 OUTLIER 40.57 33.49 0.19 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.62 -25.71 16.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 109.335 179.95 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.723 ' HB2' ' CH2' ' A' ' 2' ' ' TRP . . . 62.45 -142.94 0.4 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 109.3 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.533 ' CG ' ' O ' ' A' ' 11' ' ' ALA . 4.6 pttt . . . . . 0 C--N 1.324 -0.503 0 CA-C-O 123.74 1.733 . . . . 0.0 109.285 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 8.8 t . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.444 -0.206 . . . . 0.0 110.444 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.605 ' CD1' ' C ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -52.93 -177.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 107.991 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.595 HD13 ' H ' ' A' ' 4' ' ' LYS . 0.2 OUTLIER -177.68 157.93 1.28 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.547 1.155 . . . . 0.0 109.306 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.595 ' H ' HD13 ' A' ' 3' ' ' LEU . 4.0 pttt -167.66 177.54 5.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.334 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -162.81 -80.45 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.529 1.143 . . . . 0.0 109.365 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.521 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 37.6 ttt180 -145.33 37.53 1.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 110.207 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.521 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 5.9 mmt180 156.23 -22.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 0.0 110.275 179.933 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.403 ' O ' ' CB ' ' A' ' 4' ' ' LYS . 15.0 m-90 -81.7 134.92 35.51 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 107.992 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.8 tttm -152.53 23.5 0.61 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 0.703 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 0.7 OUTLIER -79.99 -83.62 0.1 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.1 . . . . 0.0 109.299 179.991 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.703 ' HB2' ' O ' ' A' ' 10' ' ' LYS . . . 162.38 -81.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 0.0 109.3 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.498 ' CB ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 CA-C-O 123.775 1.75 . . . . 0.0 109.28 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.452 -0.353 0 CA-C-O 120.583 0.23 . . . . 0.0 110.464 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 19.9 p-90 -60.56 -62.98 1.46 Allowed 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.022 -1.103 . . . . 0.0 108.022 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.7 mt 58.34 163.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.43 ' HG3' ' N ' ' A' ' 5' ' ' LYS . 5.0 pttt -141.38 -139.23 0.12 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.487 1.117 . . . . 0.0 109.352 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 5' ' ' LYS . . . . . 0.43 ' N ' ' HG3' ' A' ' 4' ' ' LYS . 0.8 OUTLIER 73.83 33.32 1.01 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.468 1.105 . . . . 0.0 109.298 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 166.96 -162.61 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.595 1.185 . . . . 0.0 110.325 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.08 -20.28 1.39 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.574 1.171 . . . . 0.0 110.351 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.407 ' O ' ' HA ' ' A' ' 4' ' ' LYS . 5.5 m-90 -75.54 121.97 23.19 Favored 'General case' 0 C--N 1.326 -0.418 0 N-CA-C 107.949 -1.13 . . . . 0.0 107.949 -179.936 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 3.1 ttmt -176.76 38.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 0.614 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 6.0 tmtt? -109.52 -78.36 0.59 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 109.278 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.614 ' HB2' ' O ' ' A' ' 10' ' ' LYS . . . 169.44 -106.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.415 1.072 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.4 mttp . . . . . 0 C--N 1.324 -0.502 0 CA-C-O 123.698 1.713 . . . . 0.0 109.366 -179.948 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.399 -0.223 . . . . 0.0 110.399 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.594 ' CD1' ' HA ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -90.86 171.79 9.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 108.037 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.5 tp -104.35 -55.97 2.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.326 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 14.1 tttp 51.34 77.59 0.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 10.8 tttt -91.9 -63.66 1.22 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 109.269 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.499 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 3.2 ttt180 -145.46 94.2 2.48 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.489 1.118 . . . . 0.0 110.247 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.499 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.24 -17.57 0.46 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.15 . . . . 0.0 110.358 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 1.3 m0 -70.23 150.37 46.49 Favored 'General case' 0 C--N 1.326 -0.438 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -171.93 60.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 0.0 109.318 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -101.69 79.23 1.91 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 109.251 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.594 ' HA ' ' CD1' ' A' ' 2' ' ' TRP . . . -49.79 -81.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.402 1.064 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.5 tttt . . . . . 0 C--N 1.325 -0.472 0 CA-C-O 123.796 1.76 . . . . 0.0 109.269 179.958 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 110.37 -0.233 . . . . 0.0 110.37 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.497 ' CB ' ' O ' ' A' ' 10' ' ' LYS . 0.0 OUTLIER -88.54 168.04 12.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 0.0 108.021 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.585 HD13 ' H ' ' A' ' 4' ' ' LYS . 0.1 OUTLIER -98.76 151.96 20.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 109.326 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.585 ' H ' HD13 ' A' ' 3' ' ' LEU . 12.7 pttt -171.96 129.2 0.62 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.456 1.098 . . . . 0.0 109.331 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.6 ttmm -135.36 -72.25 0.47 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.537 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 1.3 tpt180 -147.99 46.54 1.08 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 110.307 179.898 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.537 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.3 OUTLIER 155.86 -22.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 110.31 179.952 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 16.8 m-90 -86.09 137.74 32.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 107.967 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -170.21 69.47 0.05 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.438 1.086 . . . . 0.0 109.344 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -102.64 -170.0 1.74 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.406 ' HA ' ' CD1' ' A' ' 2' ' ' TRP . . . -154.67 131.79 11.0 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.417 1.073 . . . . 0.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.449 ' CG ' ' O ' ' A' ' 12' ' ' LYS . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 CA-C-O 123.769 1.747 . . . . 0.0 109.267 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 1' ' ' THR . . . . . 0.5 ' O ' ' CG2' ' A' ' 1' ' ' THR . 1.2 t . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.424 -0.213 . . . . 0.0 110.424 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.526 ' CB ' ' HA ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -127.77 -50.3 1.36 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 108.038 -179.971 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.41 ' CA ' ' O ' ' A' ' 10' ' ' LYS . 0.7 OUTLIER 62.17 154.85 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.111 . . . . 0.0 109.363 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.1 ttpm? -113.33 75.56 0.93 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.462 1.101 . . . . 0.0 109.274 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -79.77 -81.42 0.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.497 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 2.5 tpt180 -139.97 112.16 7.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.13 . . . . 0.0 110.327 179.929 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.497 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.21 -17.73 0.45 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.347 -179.955 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 4.4 m0 -79.4 -172.2 3.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.1 . . . . 0.0 108.052 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.401 ' O ' ' C ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -124.28 -174.09 2.92 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.475 1.109 . . . . 0.0 109.35 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 0.41 ' O ' ' CA ' ' A' ' 3' ' ' LEU . 0.1 OUTLIER -40.13 -89.67 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.451 1.095 . . . . 0.0 109.332 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.526 ' HA ' ' CB ' ' A' ' 2' ' ' TRP . . . -175.66 -71.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.452 1.095 . . . . 0.0 109.319 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.4 mttm . . . . . 0 C--N 1.325 -0.482 0 CA-C-O 123.655 1.693 . . . . 0.0 109.313 -179.988 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.466 -0.198 . . . . 0.0 110.466 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.593 ' CD1' ' HA ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -89.34 139.53 30.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 0.0 108.015 -179.922 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.7 tt -92.06 -43.77 9.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.262 -179.945 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER 69.62 131.45 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.126 . . . . 0.0 109.335 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 5.7 tptt -167.5 -47.01 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.525 1.141 . . . . 0.0 109.287 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.539 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 3.3 tpp180 -176.22 42.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.31 -179.946 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.539 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 2.6 mtt180 155.06 -21.21 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.424 1.077 . . . . 0.0 110.263 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 17.5 m-90 -88.27 47.59 1.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.006 -1.109 . . . . 0.0 108.006 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -121.62 33.26 5.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.278 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 0.4 ' O ' ' O ' ' A' ' 11' ' ' ALA . 15.6 tttt -125.72 10.45 7.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.593 ' HA ' ' CD1' ' A' ' 2' ' ' TRP . . . 58.32 110.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.279 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 CA-C-O 123.684 1.707 . . . . 0.0 109.308 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 53.3 m . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.854 ' CZ3' ' HB2' ' A' ' 11' ' ' ALA . 29.8 m95 -45.41 153.97 0.21 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.99 -1.115 . . . . 0.0 107.99 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -133.17 112.58 11.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 109.3 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.1 pttp -135.06 143.07 46.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 1.089 . . . . 0.0 109.263 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.4 mttt -161.07 -66.53 0.06 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 0.0 109.297 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.483 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 0.0 OUTLIER -134.45 81.39 1.91 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.463 1.102 . . . . 0.0 110.269 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.483 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.48 -17.82 0.44 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.442 1.088 . . . . 0.0 110.243 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 2.3 m0 -61.11 156.7 17.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 108.006 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -169.63 48.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.346 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.8 154.53 41.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 0.0 109.335 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.854 ' HB2' ' CZ3' ' A' ' 2' ' ' TRP . . . -140.83 -47.32 0.41 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.251 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 CA-C-O 123.696 1.712 . . . . 0.0 109.295 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 44.3 m . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.383 -0.229 . . . . 0.0 110.383 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.443 ' CD1' ' N ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -90.59 126.22 35.88 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.518 1.136 . . . . 0.0 107.983 -179.959 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 6.9 mp -93.89 68.5 3.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.093 . . . . 0.0 109.3 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 23.7 tttt -86.44 132.4 33.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.128 . . . . 0.0 109.32 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -146.03 -67.57 0.29 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.502 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 5.2 tpm_? -139.19 91.46 2.51 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.467 1.104 . . . . 0.0 110.318 179.935 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.502 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.23 -17.37 0.47 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 110.28 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 1.2 m-90 -81.21 137.12 35.89 Favored 'General case' 0 C--N 1.324 -0.539 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 13.1 ttpt -174.36 70.5 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 0.726 ' O ' ' HB3' ' A' ' 11' ' ' ALA . 14.1 tptt -59.84 -71.57 0.13 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.342 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.726 ' HB3' ' O ' ' A' ' 10' ' ' LYS . . . 87.51 -41.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 1.094 . . . . 0.0 109.312 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.428 ' C ' ' O ' ' A' ' 11' ' ' ALA . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 CA-C-O 123.759 1.742 . . . . 0.0 109.271 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 1' ' ' THR . . . . . 0.503 HG23 ' O ' ' A' ' 1' ' ' THR . 7.3 t . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.424 -0.213 . . . . 0.0 110.424 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.573 ' CB ' ' HA ' ' A' ' 11' ' ' ALA . 6.3 m0 -82.29 169.85 16.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 108.003 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.407 ' O ' ' C ' ' A' ' 4' ' ' LYS . 7.1 tp -136.2 27.03 3.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 109.405 179.921 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 3' ' ' LEU . 20.5 pttt 39.96 64.33 0.9 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.413 1.07 . . . . 0.0 109.338 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.9 tptp -77.98 -132.86 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.513 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 7.6 ttp180 -89.75 115.28 26.99 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 110.255 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.513 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.73 -17.82 0.43 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 110.266 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.514 ' CD1' ' CH2' ' A' ' 2' ' ' TRP . 1.3 m-90 -93.48 125.03 37.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 107.99 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.447 ' CG ' ' N ' ' A' ' 10' ' ' LYS . 1.3 ptmt -79.27 -165.99 0.87 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.351 179.934 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 0.447 ' N ' ' CG ' ' A' ' 9' ' ' LYS . 5.3 tttt -36.64 144.52 0.06 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.507 1.13 . . . . 0.0 109.213 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.573 ' HA ' ' CB ' ' A' ' 2' ' ' TRP . . . -42.18 -81.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 109.295 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 CA-C-O 123.799 1.761 . . . . 0.0 109.277 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 1.7 m . . . . . 0 N--CA 1.452 -0.366 0 N-CA-C 110.457 -0.201 . . . . 0.0 110.457 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.766 ' O ' ' HB1' ' A' ' 11' ' ' ALA . 15.9 m0 -59.55 177.8 0.18 Allowed 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 107.958 -1.127 . . . . 0.0 107.958 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.78 ' N ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -146.05 94.49 2.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.153 . . . . 0.0 109.267 179.976 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.45 ' H ' ' HB2' ' A' ' 11' ' ' ALA . 1.2 pttt -50.5 120.98 5.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.353 179.94 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -127.23 -73.62 0.61 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.567 1.167 . . . . 0.0 109.291 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.532 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 0.5 OUTLIER -155.99 51.83 0.55 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.432 1.082 . . . . 0.0 110.293 -179.927 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.532 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.1 OUTLIER 156.09 -22.79 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.571 1.169 . . . . 0.0 110.335 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 12.8 m-90 -84.83 174.21 10.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 107.964 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.465 ' O ' ' C ' ' A' ' 10' ' ' LYS . 0.7 OUTLIER -158.66 176.09 12.82 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 0.465 ' C ' ' O ' ' A' ' 9' ' ' LYS . 0.6 OUTLIER 35.44 83.49 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.547 1.154 . . . . 0.0 109.247 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.766 ' HB1' ' O ' ' A' ' 2' ' ' TRP . . . -108.93 -55.78 2.36 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 179.922 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.513 0 CA-C-O 123.787 1.756 . . . . 0.0 109.353 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 97.9 m . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.387 -0.227 . . . . 0.0 110.387 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.44 ' CD1' ' N ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -96.15 -60.13 1.69 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 107.99 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.771 HD12 ' O ' ' A' ' 3' ' ' LEU . 0.2 OUTLIER 78.3 2.85 2.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 179.996 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.488 ' HB3' ' N ' ' A' ' 9' ' ' LYS . 5.7 mmtp -73.29 80.76 1.34 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.471 1.107 . . . . 0.0 109.256 -179.901 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.3 ttpp -122.22 64.14 0.94 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.562 1.164 . . . . 0.0 109.349 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.411 ' C ' ' N ' ' A' ' 8' ' ' TRP . 2.3 ttm-85 174.41 -151.8 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.445 1.09 . . . . 0.0 110.288 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 2.1 ttt180 -47.14 -22.64 0.39 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 110.299 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.415 ' O ' ' C ' ' A' ' 9' ' ' LYS . 24.6 m-90 -76.21 -80.35 0.09 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.122 . . . . 0.0 107.973 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.488 ' N ' ' HB3' ' A' ' 4' ' ' LYS . 0.2 OUTLIER 39.29 86.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.316 -179.951 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 0.732 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 0.7 OUTLIER -149.34 -77.68 0.15 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.314 179.959 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.732 ' HB2' ' O ' ' A' ' 10' ' ' LYS . . . 159.09 160.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.574 1.171 . . . . 0.0 109.291 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.4 ' HD3' ' NZ ' ' A' ' 4' ' ' LYS . 0.8 OUTLIER . . . . . 0 C--N 1.324 -0.538 0 CA-C-O 123.685 1.707 . . . . 0.0 109.367 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 3.3 t . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.421 -0.215 . . . . 0.0 110.421 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.609 ' CG ' ' HA ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -132.8 -158.95 0.93 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 107.991 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -149.0 74.61 1.26 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.422 1.077 . . . . 0.0 109.3 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.8 mptt -58.02 -96.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.273 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' LYS . . . . . 0.456 ' O ' ' CB ' ' A' ' 6' ' ' ARG . 2.8 mttt 40.92 43.33 1.72 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.12 . . . . 0.0 109.328 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.456 ' CB ' ' O ' ' A' ' 5' ' ' LYS . 2.3 mtt180 161.36 -167.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 110.335 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.34 -16.6 5.86 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.334 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 2.6 m-90 -69.59 120.63 15.66 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.554 1.159 . . . . 0.0 108.003 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 6.3 ttpt -147.61 19.18 1.17 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.493 1.12 . . . . 0.0 109.346 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 0.567 ' HB3' ' CH2' ' A' ' 2' ' ' TRP . 1.6 ttmt -97.36 60.51 1.63 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.609 ' HA ' ' CG ' ' A' ' 2' ' ' TRP . . . -41.7 -81.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.336 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.457 0 CA-C-O 123.724 1.726 . . . . 0.0 109.281 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 1.3 m . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.435 -0.209 . . . . 0.0 110.435 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.546 ' N ' ' CD1' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -73.05 128.85 36.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.6 1.188 . . . . 0.0 107.995 -179.938 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 6.3 mt -64.71 179.84 0.59 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 6' ' ' ARG . 1.4 ttpt -170.25 -59.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 109.254 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 64.01 -77.13 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 0.0 109.339 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.532 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 7.0 ptt180 -179.97 59.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 110.31 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.532 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.3 OUTLIER 155.31 -21.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.264 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.403 ' O ' ' HA ' ' A' ' 4' ' ' LYS . 19.0 m-90 -93.99 160.27 14.79 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.921 -1.14 . . . . 0.0 107.921 -179.94 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.6 ttpt -177.06 47.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.575 1.172 . . . . 0.0 109.256 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 3.5 tptm -79.36 -160.04 0.23 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.281 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -137.25 -99.12 0.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 109.319 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.1 tptt . . . . . 0 C--N 1.324 -0.515 0 CA-C-O 123.736 1.731 . . . . 0.0 109.294 179.994 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 1' ' ' THR . . . . . 0.476 HG23 ' O ' ' A' ' 1' ' ' THR . 2.5 t . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.419 -0.215 . . . . 0.0 110.419 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -92.1 -65.99 0.96 Allowed 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 71.14 -161.53 0.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.275 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.5 ' HB3' ' N ' ' A' ' 9' ' ' LYS . 11.5 mttp 68.8 139.59 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.309 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 39.1 mttt -143.25 163.23 33.52 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.447 ' O ' ' N ' ' A' ' 8' ' ' TRP . 4.4 ttm-85 65.2 -152.45 0.27 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 110.291 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.89 -28.17 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 110.322 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.447 ' N ' ' O ' ' A' ' 6' ' ' ARG . 20.5 m-90 -77.06 -97.81 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.5 ' N ' ' HB3' ' A' ' 4' ' ' LYS . 18.2 ttpt 44.53 94.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 109.316 179.935 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 11.8 tttt -116.26 164.64 14.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.138 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -122.73 143.09 50.03 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.453 1.096 . . . . 0.0 109.346 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.7 tttt . . . . . 0 C--N 1.325 -0.477 0 CA-C-O 123.709 1.719 . . . . 0.0 109.221 -179.936 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 1' ' ' THR . . . . . 0.508 ' OG1' ' HB1' ' A' ' 11' ' ' ALA . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.368 0 N-CA-C 110.447 -0.205 . . . . 0.0 110.447 . . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.452 ' HB2' ' HA ' ' A' ' 11' ' ' ALA . 1.1 m0 -105.01 -93.05 0.36 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 108.004 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.505 ' O ' ' CB ' ' A' ' 4' ' ' LYS . 0.3 OUTLIER -173.93 -59.62 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.13 . . . . 0.0 109.265 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.505 ' CB ' ' O ' ' A' ' 3' ' ' LEU . 5.1 tttt 88.18 86.55 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.519 1.137 . . . . 0.0 109.318 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 4.4 ttmt -147.92 -76.94 0.17 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 109.34 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.492 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 2.7 ttm180 -124.38 102.35 7.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 110.226 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.492 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 83.89 -17.51 0.47 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 110.282 179.949 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 5.6 m-90 -87.04 134.75 33.46 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 107.967 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -84.85 -169.11 2.48 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.526 1.141 . . . . 0.0 109.307 179.938 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 10' ' ' LYS . . . . . 0.69 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -41.47 -66.55 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.094 . . . . 0.0 109.293 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.69 ' HB2' ' O ' ' A' ' 10' ' ' LYS . . . 163.1 -29.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.2 tttp . . . . . 0 C--N 1.325 -0.495 0 CA-C-O 123.728 1.728 . . . . 0.0 109.249 179.97 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.449 -0.204 . . . . 0.0 110.449 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.482 ' N ' ' CD1' ' A' ' 2' ' ' TRP . 0.4 OUTLIER -61.07 -56.68 18.13 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 107.981 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.509 HD23 ' C ' ' A' ' 3' ' ' LEU . 8.3 tt 67.0 118.71 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.525 1.14 . . . . 0.0 109.284 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.28 -172.79 2.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 0.0 109.267 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -158.77 -90.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.351 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.494 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 1.3 tpt180 -127.57 99.48 5.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.554 1.159 . . . . 0.0 110.279 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.494 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.5 OUTLIER 84.26 -17.27 0.47 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 110.224 179.938 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 1.1 m0 -78.15 152.92 32.51 Favored 'General case' 0 C--N 1.324 -0.522 0 N-CA-C 107.976 -1.12 . . . . 0.0 107.976 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 3.2 ttpp -172.22 51.93 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.331 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.39 -171.67 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.275 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -156.66 177.75 11.13 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.469 1.106 . . . . 0.0 109.285 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 CA-C-O 123.675 1.702 . . . . 0.0 109.311 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 1' ' ' THR . . . . . 0.524 ' OG1' ' N ' ' A' ' 2' ' ' TRP . 6.1 t . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.434 -0.21 . . . . 0.0 110.434 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.669 ' CE3' ' HB2' ' A' ' 11' ' ' ALA . 0.0 OUTLIER 56.4 165.59 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 0.0 108.088 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.441 HD22 ' HA ' ' A' ' 3' ' ' LEU . 0.2 OUTLIER 176.52 62.28 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.151 . . . . 0.0 109.311 -180.0 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.581 ' HB3' ' CH2' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -39.23 124.17 1.48 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.437 1.086 . . . . 0.0 109.293 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -158.19 -79.78 0.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.296 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.507 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 0.0 OUTLIER -137.76 104.11 5.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 110.347 179.929 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.507 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.2 OUTLIER 84.34 -17.46 0.46 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 110.306 -179.928 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 1.3 m-90 -83.11 124.2 30.24 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.011 -1.107 . . . . 0.0 108.011 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -155.48 24.53 0.4 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 109.282 -179.935 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.38 87.63 3.08 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.597 1.186 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.669 ' HB2' ' CE3' ' A' ' 2' ' ' TRP . . . -80.38 143.84 33.18 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.521 1.138 . . . . 0.0 109.342 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.444 ' HG3' ' CG2' ' A' ' 1' ' ' THR . 6.7 ptmt . . . . . 0 C--N 1.325 -0.497 0 CA-C-O 123.823 1.773 . . . . 0.0 109.312 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 1' ' ' THR . . . . . 0.484 ' O ' HG22 ' A' ' 1' ' ' THR . 1.1 m . . . . . 0 N--CA 1.452 -0.345 0 CA-C-O 120.574 0.226 . . . . 0.0 110.433 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.518 ' CD1' ' N ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -92.77 -77.24 0.45 Allowed 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 108.03 -1.1 . . . . 0.0 108.03 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.419 ' O ' ' O ' ' A' ' 8' ' ' TRP . 0.3 OUTLIER 78.37 152.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.294 179.958 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.449 ' HA ' ' C ' ' A' ' 8' ' ' TRP . 1.8 ttpp -127.46 -71.19 0.68 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.546 1.154 . . . . 0.0 109.335 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 5' ' ' LYS . . . . . 0.43 ' N ' ' HG2' ' A' ' 4' ' ' LYS . 4.0 tmtt? 74.12 -70.64 0.15 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.557 1.161 . . . . 0.0 109.359 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -128.25 55.61 1.66 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.43 1.081 . . . . 0.0 110.3 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 7' ' ' ARG . . . . . 0.475 ' O ' ' N ' ' A' ' 9' ' ' LYS . 0.0 OUTLIER 75.56 -6.58 1.95 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 110.281 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.449 ' C ' ' HA ' ' A' ' 4' ' ' LYS . 1.1 m0 -69.79 58.63 0.15 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 1.148 . . . . 0.0 108.035 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.475 ' N ' ' O ' ' A' ' 7' ' ' ARG . 15.4 ttpt -85.72 62.69 7.62 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.567 1.167 . . . . 0.0 109.315 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 4.3 ttpm? -75.73 101.78 5.17 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 109.352 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -73.73 92.53 2.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 109.287 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.0 ttmt . . . . . 0 C--N 1.326 -0.438 0 CA-C-O 123.755 1.741 . . . . 0.0 109.302 179.992 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' THR . . . . . 0.5 ' CB ' ' O ' ' A' ' 14' ' ' PRO . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.405 -0.221 . . . . 0.0 110.405 . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.531 ' CG ' ' N ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -52.8 -177.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.947 -1.131 . . . . 0.0 107.947 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.531 ' N ' ' CG ' ' A' ' 2' ' ' TRP . 1.2 tp 176.54 -56.59 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.512 1.132 . . . . 0.0 109.318 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 10.9 ttpt 61.33 103.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.552 1.157 . . . . 0.0 109.345 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.5 ttpt -155.44 -55.12 0.09 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.451 1.095 . . . . 0.0 109.298 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.495 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 0.2 OUTLIER -139.33 93.48 2.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.132 . . . . 0.0 110.257 -179.952 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.495 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.18 -17.46 0.47 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.555 1.16 . . . . 0.0 110.279 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 2.3 m-90 -80.13 150.05 30.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.504 1.127 . . . . 0.0 107.989 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.402 ' O ' ' O ' ' A' ' 10' ' ' LYS . 0.0 OUTLIER -136.39 -146.29 0.23 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.405 ' O ' ' C ' ' A' ' 11' ' ' ALA . 0.7 OUTLIER -50.56 179.96 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.541 1.151 . . . . 0.0 109.382 179.949 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.412 ' HA ' ' CB ' ' A' ' 2' ' ' TRP . . . -40.05 125.75 2.01 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.502 1.126 . . . . 0.0 109.315 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 5.6 tmtt? -148.34 92.11 1.98 Allowed 'General case' 0 C--N 1.325 -0.48 0 CA-C-O 123.765 1.745 . . . . 0.0 109.317 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.5 ' O ' ' CB ' ' A' ' 1' ' ' THR . 57.7 Cg_endo . . . . . 0 CA--C 1.568 2.191 0 N-CA-C 117.543 2.093 . . . . 0.0 117.543 -171.368 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 54.3 m . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.407 -0.22 . . . . 0.0 110.407 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.723 ' CH2' ' HB2' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -71.55 -47.87 52.27 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.481 1.113 . . . . 0.0 108.024 179.961 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.695 HD12 ' O ' ' A' ' 3' ' ' LEU . 1.4 pp 37.66 85.09 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 109.276 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -133.3 122.51 23.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 0.0 109.255 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 25.4 tttt -129.2 -77.88 0.55 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.488 1.118 . . . . 0.0 109.252 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.541 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 5.5 ptm180 -156.82 67.84 0.56 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.146 . . . . 0.0 110.335 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.541 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.6 OUTLIER 155.66 -22.6 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 110.276 -179.956 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.437 ' CD1' HD11 ' A' ' 3' ' ' LEU . 10.3 m-90 -89.22 -92.07 0.12 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 107.997 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.455 ' CG ' ' O ' ' A' ' 9' ' ' LYS . 0.9 OUTLIER 40.57 33.49 0.19 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.62 -25.71 16.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 109.335 179.95 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.723 ' HB2' ' CH2' ' A' ' 2' ' ' TRP . . . 62.45 -142.94 0.4 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 109.3 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.533 ' CG ' ' O ' ' A' ' 11' ' ' ALA . 4.6 pttt 54.42 161.76 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 CA-C-O 123.74 1.733 . . . . 0.0 109.285 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' DPR . . . . . 0.456 ' HA ' ' HD2' ' A' ' 14' ' ' PRO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.456 ' HD2' ' HA ' ' A' ' 13' ' ' DPR . 57.7 Cg_endo . . . . . 0 CA--C 1.568 2.225 0 N-CA-C 117.517 2.083 . . . . 0.0 117.517 -171.316 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 8.8 t . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.444 -0.206 . . . . 0.0 110.444 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.605 ' CD1' ' C ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -52.93 -177.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 107.991 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.595 HD13 ' H ' ' A' ' 4' ' ' LYS . 0.2 OUTLIER -177.68 157.93 1.28 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.547 1.155 . . . . 0.0 109.306 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.595 ' H ' HD13 ' A' ' 3' ' ' LEU . 4.0 pttt -167.66 177.54 5.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.334 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -162.81 -80.45 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.529 1.143 . . . . 0.0 109.365 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.521 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 37.6 ttt180 -145.33 37.53 1.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 110.207 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.521 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 5.9 mmt180 156.23 -22.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 0.0 110.275 179.933 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.403 ' O ' ' CB ' ' A' ' 4' ' ' LYS . 15.0 m-90 -81.7 134.92 35.51 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 107.992 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.8 tttm -152.53 23.5 0.61 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.703 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 0.7 OUTLIER -79.99 -83.62 0.1 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.1 . . . . 0.0 109.299 179.991 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.703 ' HB2' ' O ' ' A' ' 10' ' ' LYS . . . 162.38 -81.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 0.0 109.3 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.498 ' CB ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER 88.06 90.43 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 CA-C-O 123.775 1.75 . . . . 0.0 109.28 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.8 Cg_endo . . . . . 0 CA--C 1.567 2.133 0 N-CA-C 117.613 2.12 . . . . 0.0 117.613 -171.45 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.452 -0.353 0 CA-C-O 120.583 0.23 . . . . 0.0 110.464 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 19.9 p-90 -60.56 -62.98 1.46 Allowed 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.022 -1.103 . . . . 0.0 108.022 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.7 mt 58.34 163.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.43 ' HG3' ' N ' ' A' ' 5' ' ' LYS . 5.0 pttt -141.38 -139.23 0.12 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.487 1.117 . . . . 0.0 109.352 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.43 ' N ' ' HG3' ' A' ' 4' ' ' LYS . 0.8 OUTLIER 73.83 33.32 1.01 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.468 1.105 . . . . 0.0 109.298 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 166.96 -162.61 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.595 1.185 . . . . 0.0 110.325 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.08 -20.28 1.39 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.574 1.171 . . . . 0.0 110.351 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.407 ' O ' ' HA ' ' A' ' 4' ' ' LYS . 5.5 m-90 -75.54 121.97 23.19 Favored 'General case' 0 C--N 1.326 -0.418 0 N-CA-C 107.949 -1.13 . . . . 0.0 107.949 -179.936 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 3.1 ttmt -176.76 38.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.614 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 6.0 tmtt? -109.52 -78.36 0.59 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 109.278 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.614 ' HB2' ' O ' ' A' ' 10' ' ' LYS . . . 169.44 -106.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.415 1.072 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.423 ' N ' ' HD3' ' A' ' 13' ' ' DPR . 3.4 mttp 62.28 68.08 0.69 Allowed 'General case' 0 C--N 1.324 -0.502 0 CA-C-O 123.698 1.713 . . . . 0.0 109.366 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' DPR . . . . . 0.423 ' HD3' ' N ' ' A' ' 12' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.9 Cg_endo . . . . . 0 CA--C 1.569 2.228 0 N-CA-C 117.567 2.103 . . . . 0.0 117.567 -171.329 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.399 -0.223 . . . . 0.0 110.399 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.594 ' CD1' ' HA ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -90.86 171.79 9.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 108.037 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.5 tp -104.35 -55.97 2.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.326 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 14.1 tttp 51.34 77.59 0.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 10.8 tttt -91.9 -63.66 1.22 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 109.269 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.499 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 3.2 ttt180 -145.46 94.2 2.48 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.489 1.118 . . . . 0.0 110.247 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.499 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.24 -17.57 0.46 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.15 . . . . 0.0 110.358 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 1.3 m0 -70.23 150.37 46.49 Favored 'General case' 0 C--N 1.326 -0.438 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -171.93 60.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 0.0 109.318 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -101.69 79.23 1.91 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 109.251 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.594 ' HA ' ' CD1' ' A' ' 2' ' ' TRP . . . -49.79 -81.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.402 1.064 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.5 tttt 48.91 91.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 CA-C-O 123.796 1.76 . . . . 0.0 109.269 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.7 Cg_endo . . . . . 0 CA--C 1.567 2.162 0 N-CA-C 117.594 2.113 . . . . 0.0 117.594 -171.404 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 110.37 -0.233 . . . . 0.0 110.37 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.497 ' CB ' ' O ' ' A' ' 10' ' ' LYS . 0.0 OUTLIER -88.54 168.04 12.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 0.0 108.021 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.585 HD13 ' H ' ' A' ' 4' ' ' LYS . 0.1 OUTLIER -98.76 151.96 20.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 109.326 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.585 ' H ' HD13 ' A' ' 3' ' ' LEU . 12.7 pttt -171.96 129.2 0.62 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.456 1.098 . . . . 0.0 109.331 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.6 ttmm -135.36 -72.25 0.47 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.537 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 1.3 tpt180 -147.99 46.54 1.08 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 110.307 179.898 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.537 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.3 OUTLIER 155.86 -22.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 110.31 179.952 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 16.8 m-90 -86.09 137.74 32.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 107.967 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -170.21 69.47 0.05 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.438 1.086 . . . . 0.0 109.344 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -102.64 -170.0 1.74 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.406 ' HA ' ' CD1' ' A' ' 2' ' ' TRP . . . -154.67 131.79 11.0 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.417 1.073 . . . . 0.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.449 ' CG ' ' O ' ' A' ' 12' ' ' LYS . 0.1 OUTLIER -174.53 95.22 0.08 Allowed 'General case' 0 C--N 1.325 -0.471 0 CA-C-O 123.769 1.747 . . . . 0.0 109.267 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.7 Cg_endo . . . . . 0 CA--C 1.567 2.129 0 N-CA-C 117.612 2.12 . . . . 0.0 117.612 -171.382 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' THR . . . . . 0.5 ' O ' ' CG2' ' A' ' 1' ' ' THR . 1.2 t . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.424 -0.213 . . . . 0.0 110.424 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.526 ' CB ' ' HA ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -127.77 -50.3 1.36 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 108.038 -179.971 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.41 ' CA ' ' O ' ' A' ' 10' ' ' LYS . 0.7 OUTLIER 62.17 154.85 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.111 . . . . 0.0 109.363 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.1 ttpm? -113.33 75.56 0.93 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.462 1.101 . . . . 0.0 109.274 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -79.77 -81.42 0.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.497 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 2.5 tpt180 -139.97 112.16 7.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.13 . . . . 0.0 110.327 179.929 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.497 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.21 -17.73 0.45 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.347 -179.955 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 4.4 m0 -79.4 -172.2 3.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.1 . . . . 0.0 108.052 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.401 ' O ' ' C ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -124.28 -174.09 2.92 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.475 1.109 . . . . 0.0 109.35 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.41 ' O ' ' CA ' ' A' ' 3' ' ' LEU . 0.1 OUTLIER -40.13 -89.67 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.451 1.095 . . . . 0.0 109.332 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.526 ' HA ' ' CB ' ' A' ' 2' ' ' TRP . . . -175.66 -71.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.452 1.095 . . . . 0.0 109.319 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.4 mttm 61.16 124.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 CA-C-O 123.655 1.693 . . . . 0.0 109.313 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.9 Cg_endo . . . . . 0 CA--C 1.567 2.138 0 N-CA-C 117.642 2.132 . . . . 0.0 117.642 -171.458 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.466 -0.198 . . . . 0.0 110.466 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.593 ' CD1' ' HA ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -89.34 139.53 30.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 0.0 108.015 -179.922 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.7 tt -92.06 -43.77 9.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.262 -179.945 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER 69.62 131.45 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.126 . . . . 0.0 109.335 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 5.7 tptt -167.5 -47.01 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.525 1.141 . . . . 0.0 109.287 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.539 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 3.3 tpp180 -176.22 42.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.31 -179.946 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.539 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 2.6 mtt180 155.06 -21.21 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.424 1.077 . . . . 0.0 110.263 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 17.5 m-90 -88.27 47.59 1.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.006 -1.109 . . . . 0.0 108.006 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -121.62 33.26 5.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.278 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.4 ' O ' ' O ' ' A' ' 11' ' ' ALA . 15.6 tttt -125.72 10.45 7.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.593 ' HA ' ' CD1' ' A' ' 2' ' ' TRP . . . 58.32 110.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.279 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -122.08 89.04 3.04 Favored 'General case' 0 C--N 1.325 -0.466 0 CA-C-O 123.684 1.707 . . . . 0.0 109.308 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.7 Cg_endo . . . . . 0 CA--C 1.567 2.162 0 N-CA-C 117.518 2.084 . . . . 0.0 117.518 -171.352 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 53.3 m . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.854 ' CZ3' ' HB2' ' A' ' 11' ' ' ALA . 29.8 m95 -45.41 153.97 0.21 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.99 -1.115 . . . . 0.0 107.99 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -133.17 112.58 11.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 109.3 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.1 pttp -135.06 143.07 46.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 1.089 . . . . 0.0 109.263 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.4 mttt -161.07 -66.53 0.06 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 0.0 109.297 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.483 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 0.0 OUTLIER -134.45 81.39 1.91 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.463 1.102 . . . . 0.0 110.269 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.483 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.48 -17.82 0.44 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.442 1.088 . . . . 0.0 110.243 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 2.3 m0 -61.11 156.7 17.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 108.006 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -169.63 48.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.346 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.8 154.53 41.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 0.0 109.335 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.854 ' HB2' ' CZ3' ' A' ' 2' ' ' TRP . . . -140.83 -47.32 0.41 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.251 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -40.11 150.2 0.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 CA-C-O 123.696 1.712 . . . . 0.0 109.295 -179.937 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.8 Cg_endo . . . . . 0 CA--C 1.568 2.197 0 N-CA-C 117.574 2.105 . . . . 0.0 117.574 -171.413 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 44.3 m . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.383 -0.229 . . . . 0.0 110.383 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.443 ' CD1' ' N ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -90.59 126.22 35.88 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.518 1.136 . . . . 0.0 107.983 -179.959 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 6.9 mp -93.89 68.5 3.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.093 . . . . 0.0 109.3 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 23.7 tttt -86.44 132.4 33.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.128 . . . . 0.0 109.32 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -146.03 -67.57 0.29 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.502 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 5.2 tpm_? -139.19 91.46 2.51 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.467 1.104 . . . . 0.0 110.318 179.935 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.502 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.23 -17.37 0.47 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 110.28 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 1.2 m-90 -81.21 137.12 35.89 Favored 'General case' 0 C--N 1.324 -0.539 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 13.1 ttpt -174.36 70.5 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.726 ' O ' ' HB3' ' A' ' 11' ' ' ALA . 14.1 tptt -59.84 -71.57 0.13 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.342 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.726 ' HB3' ' O ' ' A' ' 10' ' ' LYS . . . 87.51 -41.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 1.094 . . . . 0.0 109.312 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.428 ' C ' ' O ' ' A' ' 11' ' ' ALA . 0.9 OUTLIER -37.87 106.1 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 CA-C-O 123.759 1.742 . . . . 0.0 109.271 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.7 Cg_endo . . . . . 0 CA--C 1.568 2.19 0 N-CA-C 117.646 2.133 . . . . 0.0 117.646 -171.438 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' THR . . . . . 0.503 HG23 ' O ' ' A' ' 1' ' ' THR . 7.3 t . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.424 -0.213 . . . . 0.0 110.424 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.573 ' CB ' ' HA ' ' A' ' 11' ' ' ALA . 6.3 m0 -82.29 169.85 16.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 108.003 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.407 ' O ' ' C ' ' A' ' 4' ' ' LYS . 7.1 tp -136.2 27.03 3.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 109.405 179.921 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 3' ' ' LEU . 20.5 pttt 39.96 64.33 0.9 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.413 1.07 . . . . 0.0 109.338 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.9 tptp -77.98 -132.86 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.513 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 7.6 ttp180 -89.75 115.28 26.99 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 110.255 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.513 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.73 -17.82 0.43 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 110.266 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.514 ' CD1' ' CH2' ' A' ' 2' ' ' TRP . 1.3 m-90 -93.48 125.03 37.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 107.99 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.447 ' CG ' ' N ' ' A' ' 10' ' ' LYS . 1.3 ptmt -79.27 -165.99 0.87 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.351 179.934 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.447 ' N ' ' CG ' ' A' ' 9' ' ' LYS . 5.3 tttt -36.64 144.52 0.06 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.507 1.13 . . . . 0.0 109.213 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.573 ' HA ' ' CB ' ' A' ' 2' ' ' TRP . . . -42.18 -81.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 109.295 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 61.32 150.97 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 CA-C-O 123.799 1.761 . . . . 0.0 109.277 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.406 ' O ' ' HB ' ' A' ' 1' ' ' THR . 57.9 Cg_endo . . . . . 0 CA--C 1.568 2.185 0 N-CA-C 117.598 2.114 . . . . 0.0 117.598 -171.359 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 1.7 m . . . . . 0 N--CA 1.452 -0.366 0 N-CA-C 110.457 -0.201 . . . . 0.0 110.457 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.766 ' O ' ' HB1' ' A' ' 11' ' ' ALA . 15.9 m0 -59.55 177.8 0.18 Allowed 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 107.958 -1.127 . . . . 0.0 107.958 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.78 ' N ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -146.05 94.49 2.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.153 . . . . 0.0 109.267 179.976 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.45 ' H ' ' HB2' ' A' ' 11' ' ' ALA . 1.2 pttt -50.5 120.98 5.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.353 179.94 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -127.23 -73.62 0.61 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.567 1.167 . . . . 0.0 109.291 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.532 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 0.5 OUTLIER -155.99 51.83 0.55 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.432 1.082 . . . . 0.0 110.293 -179.927 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.532 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.1 OUTLIER 156.09 -22.79 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.571 1.169 . . . . 0.0 110.335 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 12.8 m-90 -84.83 174.21 10.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 107.964 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.465 ' O ' ' C ' ' A' ' 10' ' ' LYS . 0.7 OUTLIER -158.66 176.09 12.82 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.465 ' C ' ' O ' ' A' ' 9' ' ' LYS . 0.6 OUTLIER 35.44 83.49 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.547 1.154 . . . . 0.0 109.247 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.766 ' HB1' ' O ' ' A' ' 2' ' ' TRP . . . -108.93 -55.78 2.36 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 179.922 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER 39.51 73.35 0.12 Allowed 'General case' 0 C--N 1.324 -0.513 0 CA-C-O 123.787 1.756 . . . . 0.0 109.353 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.7 Cg_endo . . . . . 0 CA--C 1.568 2.186 0 N-CA-C 117.593 2.113 . . . . 0.0 117.593 -171.416 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 97.9 m . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.387 -0.227 . . . . 0.0 110.387 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.44 ' CD1' ' N ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -96.15 -60.13 1.69 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 107.99 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.771 HD12 ' O ' ' A' ' 3' ' ' LEU . 0.2 OUTLIER 78.3 2.85 2.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 179.996 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.488 ' HB3' ' N ' ' A' ' 9' ' ' LYS . 5.7 mmtp -73.29 80.76 1.34 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.471 1.107 . . . . 0.0 109.256 -179.901 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.3 ttpp -122.22 64.14 0.94 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.562 1.164 . . . . 0.0 109.349 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.411 ' C ' ' N ' ' A' ' 8' ' ' TRP . 2.3 ttm-85 174.41 -151.8 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.445 1.09 . . . . 0.0 110.288 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 2.1 ttt180 -47.14 -22.64 0.39 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 110.299 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.415 ' O ' ' C ' ' A' ' 9' ' ' LYS . 24.6 m-90 -76.21 -80.35 0.09 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.122 . . . . 0.0 107.973 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.488 ' N ' ' HB3' ' A' ' 4' ' ' LYS . 0.2 OUTLIER 39.29 86.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.316 -179.951 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.732 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 0.7 OUTLIER -149.34 -77.68 0.15 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.314 179.959 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.732 ' HB2' ' O ' ' A' ' 10' ' ' LYS . . . 159.09 160.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.574 1.171 . . . . 0.0 109.291 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.4 ' HD3' ' NZ ' ' A' ' 4' ' ' LYS . 0.8 OUTLIER 174.32 70.7 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 CA-C-O 123.685 1.707 . . . . 0.0 109.367 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.7 Cg_endo . . . . . 0 CA--C 1.566 2.114 0 N-CA-C 117.551 2.097 . . . . 0.0 117.551 -171.372 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 3.3 t . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.421 -0.215 . . . . 0.0 110.421 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.609 ' CG ' ' HA ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -132.8 -158.95 0.93 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 107.991 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -149.0 74.61 1.26 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.422 1.077 . . . . 0.0 109.3 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.8 mptt -58.02 -96.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.273 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.456 ' O ' ' CB ' ' A' ' 6' ' ' ARG . 2.8 mttt 40.92 43.33 1.72 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.12 . . . . 0.0 109.328 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.456 ' CB ' ' O ' ' A' ' 5' ' ' LYS . 2.3 mtt180 161.36 -167.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 110.335 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.34 -16.6 5.86 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.334 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 2.6 m-90 -69.59 120.63 15.66 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.554 1.159 . . . . 0.0 108.003 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 6.3 ttpt -147.61 19.18 1.17 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.493 1.12 . . . . 0.0 109.346 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.567 ' HB3' ' CH2' ' A' ' 2' ' ' TRP . 1.6 ttmt -97.36 60.51 1.63 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.609 ' HA ' ' CG ' ' A' ' 2' ' ' TRP . . . -41.7 -81.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.336 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 74.69 93.95 0.07 Allowed 'General case' 0 C--N 1.325 -0.457 0 CA-C-O 123.724 1.726 . . . . 0.0 109.281 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.8 Cg_endo . . . . . 0 CA--C 1.568 2.195 0 N-CA-C 117.567 2.103 . . . . 0.0 117.567 -171.417 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' THR . . . . . 0.452 ' C ' ' O ' ' A' ' 14' ' ' PRO . 1.3 m . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.435 -0.209 . . . . 0.0 110.435 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.546 ' N ' ' CD1' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -73.05 128.85 36.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.6 1.188 . . . . 0.0 107.995 -179.938 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 6.3 mt -64.71 179.84 0.59 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 6' ' ' ARG . 1.4 ttpt -170.25 -59.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 109.254 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 64.01 -77.13 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 0.0 109.339 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.532 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 7.0 ptt180 -179.97 59.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 110.31 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.532 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.3 OUTLIER 155.31 -21.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.264 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.403 ' O ' ' HA ' ' A' ' 4' ' ' LYS . 19.0 m-90 -93.99 160.27 14.79 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.921 -1.14 . . . . 0.0 107.921 -179.94 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.6 ttpt -177.06 47.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.575 1.172 . . . . 0.0 109.256 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 3.5 tptm -79.36 -160.04 0.23 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.281 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -137.25 -99.12 0.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 109.319 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.1 tptt 42.74 69.06 0.42 Allowed 'General case' 0 C--N 1.324 -0.515 0 CA-C-O 123.736 1.731 . . . . 0.0 109.294 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.452 ' O ' ' C ' ' A' ' 1' ' ' THR . 57.8 Cg_endo . . . . . 0 CA--C 1.568 2.191 0 N-CA-C 117.579 2.107 . . . . 0.0 117.579 -171.386 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' THR . . . . . 0.476 HG23 ' O ' ' A' ' 1' ' ' THR . 2.5 t . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.419 -0.215 . . . . 0.0 110.419 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -92.1 -65.99 0.96 Allowed 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 71.14 -161.53 0.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.275 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.5 ' HB3' ' N ' ' A' ' 9' ' ' LYS . 11.5 mttp 68.8 139.59 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.309 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 39.1 mttt -143.25 163.23 33.52 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.447 ' O ' ' N ' ' A' ' 8' ' ' TRP . 4.4 ttm-85 65.2 -152.45 0.27 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 110.291 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.89 -28.17 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 110.322 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.447 ' N ' ' O ' ' A' ' 6' ' ' ARG . 20.5 m-90 -77.06 -97.81 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.5 ' N ' ' HB3' ' A' ' 4' ' ' LYS . 18.2 ttpt 44.53 94.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 109.316 179.935 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 11.8 tttt -116.26 164.64 14.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.138 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -122.73 143.09 50.03 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.453 1.096 . . . . 0.0 109.346 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.7 tttt 173.6 80.37 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 CA-C-O 123.709 1.719 . . . . 0.0 109.221 -179.936 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' DPR . . . . . 0.45 ' O ' ' N ' ' A' ' 1' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.7 Cg_endo . . . . . 0 CA--C 1.567 2.147 0 N-CA-C 117.604 2.117 . . . . 0.0 117.604 -171.362 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' THR . . . . . 0.675 HG22 ' O ' ' A' ' 14' ' ' PRO . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.368 0 N-CA-C 110.447 -0.205 . . . . 0.0 110.447 . . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.452 ' HB2' ' HA ' ' A' ' 11' ' ' ALA . 1.1 m0 -105.01 -93.05 0.36 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 108.004 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.505 ' O ' ' CB ' ' A' ' 4' ' ' LYS . 0.3 OUTLIER -173.93 -59.62 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.13 . . . . 0.0 109.265 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.505 ' CB ' ' O ' ' A' ' 3' ' ' LEU . 5.1 tttt 88.18 86.55 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.519 1.137 . . . . 0.0 109.318 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 4.4 ttmt -147.92 -76.94 0.17 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 109.34 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.492 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 2.7 ttm180 -124.38 102.35 7.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 110.226 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.492 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 83.89 -17.51 0.47 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 110.282 179.949 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 5.6 m-90 -87.04 134.75 33.46 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 107.967 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -84.85 -169.11 2.48 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.526 1.141 . . . . 0.0 109.307 179.938 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.69 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -41.47 -66.55 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.094 . . . . 0.0 109.293 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.69 ' HB2' ' O ' ' A' ' 10' ' ' LYS . . . 163.1 -29.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.2 tttp 43.16 87.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 CA-C-O 123.728 1.728 . . . . 0.0 109.249 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.675 ' O ' HG22 ' A' ' 1' ' ' THR . 57.7 Cg_endo . . . . . 0 CA--C 1.566 2.114 0 N-CA-C 117.608 2.118 . . . . 0.0 117.608 -171.432 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.449 -0.204 . . . . 0.0 110.449 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.482 ' N ' ' CD1' ' A' ' 2' ' ' TRP . 0.4 OUTLIER -61.07 -56.68 18.13 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 107.981 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.509 HD23 ' C ' ' A' ' 3' ' ' LEU . 8.3 tt 67.0 118.71 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.525 1.14 . . . . 0.0 109.284 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.28 -172.79 2.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 0.0 109.267 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -158.77 -90.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.351 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.494 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 1.3 tpt180 -127.57 99.48 5.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.554 1.159 . . . . 0.0 110.279 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.494 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.5 OUTLIER 84.26 -17.27 0.47 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 110.224 179.938 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 1.1 m0 -78.15 152.92 32.51 Favored 'General case' 0 C--N 1.324 -0.522 0 N-CA-C 107.976 -1.12 . . . . 0.0 107.976 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 3.2 ttpp -172.22 51.93 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.331 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.39 -171.67 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.275 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -156.66 177.75 11.13 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.469 1.106 . . . . 0.0 109.285 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 75.36 163.35 0.26 Allowed 'General case' 0 C--N 1.324 -0.504 0 CA-C-O 123.675 1.702 . . . . 0.0 109.311 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.9 Cg_endo . . . . . 0 CA--C 1.567 2.161 0 N-CA-C 117.561 2.1 . . . . 0.0 117.561 -171.389 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' THR . . . . . 0.524 ' OG1' ' N ' ' A' ' 2' ' ' TRP . 6.1 t . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.434 -0.21 . . . . 0.0 110.434 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.669 ' CE3' ' HB2' ' A' ' 11' ' ' ALA . 0.0 OUTLIER 56.4 165.59 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 0.0 108.088 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.441 HD22 ' HA ' ' A' ' 3' ' ' LEU . 0.2 OUTLIER 176.52 62.28 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.151 . . . . 0.0 109.311 -180.0 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.581 ' HB3' ' CH2' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -39.23 124.17 1.48 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.437 1.086 . . . . 0.0 109.293 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -158.19 -79.78 0.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.296 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.507 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 0.0 OUTLIER -137.76 104.11 5.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 110.347 179.929 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.507 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.2 OUTLIER 84.34 -17.46 0.46 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 110.306 -179.928 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 1.3 m-90 -83.11 124.2 30.24 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.011 -1.107 . . . . 0.0 108.011 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -155.48 24.53 0.4 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 109.282 -179.935 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.38 87.63 3.08 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.597 1.186 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.669 ' HB2' ' CE3' ' A' ' 2' ' ' TRP . . . -80.38 143.84 33.18 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.521 1.138 . . . . 0.0 109.342 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.444 ' HG3' ' CG2' ' A' ' 1' ' ' THR . 6.7 ptmt 178.18 65.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 CA-C-O 123.823 1.773 . . . . 0.0 109.312 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 58.0 Cg_endo . . . . . 0 CA--C 1.567 2.128 0 N-CA-C 117.628 2.126 . . . . 0.0 117.628 -171.445 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' THR . . . . . 0.484 ' O ' HG22 ' A' ' 1' ' ' THR . 1.1 m . . . . . 0 N--CA 1.452 -0.345 0 CA-C-O 120.574 0.226 . . . . 0.0 110.433 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.518 ' CD1' ' N ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -92.77 -77.24 0.45 Allowed 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 108.03 -1.1 . . . . 0.0 108.03 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.419 ' O ' ' O ' ' A' ' 8' ' ' TRP . 0.3 OUTLIER 78.37 152.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.294 179.958 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.449 ' HA ' ' C ' ' A' ' 8' ' ' TRP . 1.8 ttpp -127.46 -71.19 0.68 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.546 1.154 . . . . 0.0 109.335 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.43 ' N ' ' HG2' ' A' ' 4' ' ' LYS . 4.0 tmtt? 74.12 -70.64 0.15 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.557 1.161 . . . . 0.0 109.359 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -128.25 55.61 1.66 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.43 1.081 . . . . 0.0 110.3 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.475 ' O ' ' N ' ' A' ' 9' ' ' LYS . 0.0 OUTLIER 75.56 -6.58 1.95 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 110.281 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.449 ' C ' ' HA ' ' A' ' 4' ' ' LYS . 1.1 m0 -69.79 58.63 0.15 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 1.148 . . . . 0.0 108.035 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.475 ' N ' ' O ' ' A' ' 7' ' ' ARG . 15.4 ttpt -85.72 62.69 7.62 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.567 1.167 . . . . 0.0 109.315 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 4.3 ttpm? -75.73 101.78 5.17 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 109.352 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -73.73 92.53 2.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 109.287 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.0 ttmt -143.69 92.36 2.34 Favored 'General case' 0 C--N 1.326 -0.438 0 CA-C-O 123.755 1.741 . . . . 0.0 109.302 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' DPR . . . . . 0.427 ' HA ' ' HD2' ' A' ' 14' ' ' PRO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.427 ' HD2' ' HA ' ' A' ' 13' ' ' DPR . 57.9 Cg_endo . . . . . 0 CA--C 1.567 2.135 0 N-CA-C 117.618 2.122 . . . . 0.0 117.618 -171.374 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . 0.404 ' O ' ' O ' ' A' ' 2' ' ' TRP . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.405 -0.221 . . . . 0.0 110.405 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.531 ' CG ' ' N ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -52.8 -177.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.947 -1.131 . . . . 0.0 107.947 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.531 ' N ' ' CG ' ' A' ' 2' ' ' TRP . 1.2 tp 176.54 -56.59 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.512 1.132 . . . . 0.0 109.318 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 10.9 ttpt 61.33 103.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.552 1.157 . . . . 0.0 109.345 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.5 ttpt -155.44 -55.12 0.09 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.451 1.095 . . . . 0.0 109.298 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.495 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 0.2 OUTLIER -139.33 93.48 2.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.132 . . . . 0.0 110.257 -179.952 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.495 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.18 -17.46 0.47 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.555 1.16 . . . . 0.0 110.279 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 2.3 m-90 -80.13 150.05 30.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.504 1.127 . . . . 0.0 107.989 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.402 ' O ' ' O ' ' A' ' 10' ' ' LYS . 0.0 OUTLIER -136.39 -146.29 0.23 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 0.405 ' O ' ' C ' ' A' ' 11' ' ' ALA . 0.7 OUTLIER -50.56 179.96 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.541 1.151 . . . . 0.0 109.382 179.949 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.412 ' HA ' ' CB ' ' A' ' 2' ' ' TRP . . . -40.05 125.75 2.01 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.502 1.126 . . . . 0.0 109.315 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 5.6 tmtt? . . . . . 0 C--N 1.325 -0.48 0 CA-C-O 123.765 1.745 . . . . 0.0 109.317 179.998 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 54.3 m . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.407 -0.22 . . . . 0.0 110.407 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.723 ' CH2' ' HB2' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -71.55 -47.87 52.27 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.481 1.113 . . . . 0.0 108.024 179.961 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.695 ' O ' HD12 ' A' ' 3' ' ' LEU . 1.4 pp 37.66 85.09 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 109.276 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -133.3 122.51 23.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 0.0 109.255 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 25.4 tttt -129.2 -77.88 0.55 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.488 1.118 . . . . 0.0 109.252 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.541 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 5.5 ptm180 -156.82 67.84 0.56 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.146 . . . . 0.0 110.335 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.541 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.6 OUTLIER 155.66 -22.6 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 110.276 -179.956 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.437 ' CD1' HD11 ' A' ' 3' ' ' LEU . 10.3 m-90 -89.22 -92.07 0.12 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 107.997 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.455 ' O ' ' CG ' ' A' ' 9' ' ' LYS . 0.9 OUTLIER 40.57 33.49 0.19 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.62 -25.71 16.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 109.335 179.95 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.723 ' HB2' ' CH2' ' A' ' 2' ' ' TRP . . . 62.45 -142.94 0.4 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 109.3 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.533 ' CG ' ' O ' ' A' ' 11' ' ' ALA . 4.6 pttt . . . . . 0 C--N 1.324 -0.503 0 CA-C-O 123.74 1.733 . . . . 0.0 109.285 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 8.8 t . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.444 -0.206 . . . . 0.0 110.444 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.605 ' CD1' ' C ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -52.93 -177.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 107.991 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.595 HD13 ' H ' ' A' ' 4' ' ' LYS . 0.2 OUTLIER -177.68 157.93 1.28 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.547 1.155 . . . . 0.0 109.306 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.595 ' H ' HD13 ' A' ' 3' ' ' LEU . 4.0 pttt -167.66 177.54 5.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.334 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -162.81 -80.45 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.529 1.143 . . . . 0.0 109.365 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.521 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 37.6 ttt180 -145.33 37.53 1.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 110.207 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.521 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 5.9 mmt180 156.23 -22.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 0.0 110.275 179.933 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.403 ' O ' ' CB ' ' A' ' 4' ' ' LYS . 15.0 m-90 -81.7 134.92 35.51 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 107.992 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.8 tttm -152.53 23.5 0.61 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 0.703 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 0.7 OUTLIER -79.99 -83.62 0.1 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.1 . . . . 0.0 109.299 179.991 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.703 ' HB2' ' O ' ' A' ' 10' ' ' LYS . . . 162.38 -81.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 0.0 109.3 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.498 ' CB ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 CA-C-O 123.775 1.75 . . . . 0.0 109.28 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.452 -0.353 0 CA-C-O 120.583 0.23 . . . . 0.0 110.464 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 19.9 p-90 -60.56 -62.98 1.46 Allowed 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.022 -1.103 . . . . 0.0 108.022 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.7 mt 58.34 163.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.43 ' HG3' ' N ' ' A' ' 5' ' ' LYS . 5.0 pttt -141.38 -139.23 0.12 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.487 1.117 . . . . 0.0 109.352 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . 0.43 ' N ' ' HG3' ' A' ' 4' ' ' LYS . 0.8 OUTLIER 73.83 33.32 1.01 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.468 1.105 . . . . 0.0 109.298 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 166.96 -162.61 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.595 1.185 . . . . 0.0 110.325 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.08 -20.28 1.39 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.574 1.171 . . . . 0.0 110.351 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.407 ' O ' ' HA ' ' A' ' 4' ' ' LYS . 5.5 m-90 -75.54 121.97 23.19 Favored 'General case' 0 C--N 1.326 -0.418 0 N-CA-C 107.949 -1.13 . . . . 0.0 107.949 -179.936 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 3.1 ttmt -176.76 38.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 0.614 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 6.0 tmtt? -109.52 -78.36 0.59 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 109.278 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.614 ' HB2' ' O ' ' A' ' 10' ' ' LYS . . . 169.44 -106.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.415 1.072 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.4 mttp . . . . . 0 C--N 1.324 -0.502 0 CA-C-O 123.698 1.713 . . . . 0.0 109.366 -179.948 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.399 -0.223 . . . . 0.0 110.399 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.594 ' CD1' ' HA ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -90.86 171.79 9.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 108.037 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.5 tp -104.35 -55.97 2.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.326 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 14.1 tttp 51.34 77.59 0.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 10.8 tttt -91.9 -63.66 1.22 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 109.269 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.499 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 3.2 ttt180 -145.46 94.2 2.48 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.489 1.118 . . . . 0.0 110.247 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.499 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.24 -17.57 0.46 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.15 . . . . 0.0 110.358 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 1.3 m0 -70.23 150.37 46.49 Favored 'General case' 0 C--N 1.326 -0.438 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -171.93 60.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 0.0 109.318 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -101.69 79.23 1.91 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 109.251 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.594 ' HA ' ' CD1' ' A' ' 2' ' ' TRP . . . -49.79 -81.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.402 1.064 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.5 tttt . . . . . 0 C--N 1.325 -0.472 0 CA-C-O 123.796 1.76 . . . . 0.0 109.269 179.958 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 110.37 -0.233 . . . . 0.0 110.37 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.497 ' CB ' ' O ' ' A' ' 10' ' ' LYS . 0.0 OUTLIER -88.54 168.04 12.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 0.0 108.021 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.585 HD13 ' H ' ' A' ' 4' ' ' LYS . 0.1 OUTLIER -98.76 151.96 20.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 109.326 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.585 ' H ' HD13 ' A' ' 3' ' ' LEU . 12.7 pttt -171.96 129.2 0.62 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.456 1.098 . . . . 0.0 109.331 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.6 ttmm -135.36 -72.25 0.47 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.537 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 1.3 tpt180 -147.99 46.54 1.08 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 110.307 179.898 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.537 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.3 OUTLIER 155.86 -22.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 110.31 179.952 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 16.8 m-90 -86.09 137.74 32.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 107.967 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -170.21 69.47 0.05 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.438 1.086 . . . . 0.0 109.344 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -102.64 -170.0 1.74 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.406 ' HA ' ' CD1' ' A' ' 2' ' ' TRP . . . -154.67 131.79 11.0 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.417 1.073 . . . . 0.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.449 ' O ' ' CG ' ' A' ' 12' ' ' LYS . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 CA-C-O 123.769 1.747 . . . . 0.0 109.267 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . 0.5 ' O ' ' CG2' ' A' ' 1' ' ' THR . 1.2 t . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.424 -0.213 . . . . 0.0 110.424 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.526 ' CB ' ' HA ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -127.77 -50.3 1.36 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 108.038 -179.971 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.41 ' CA ' ' O ' ' A' ' 10' ' ' LYS . 0.7 OUTLIER 62.17 154.85 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.111 . . . . 0.0 109.363 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.1 ttpm? -113.33 75.56 0.93 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.462 1.101 . . . . 0.0 109.274 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -79.77 -81.42 0.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.497 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 2.5 tpt180 -139.97 112.16 7.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.13 . . . . 0.0 110.327 179.929 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.497 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.21 -17.73 0.45 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.347 -179.955 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 4.4 m0 -79.4 -172.2 3.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.1 . . . . 0.0 108.052 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.401 ' O ' ' C ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -124.28 -174.09 2.92 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.475 1.109 . . . . 0.0 109.35 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 0.41 ' O ' ' CA ' ' A' ' 3' ' ' LEU . 0.1 OUTLIER -40.13 -89.67 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.451 1.095 . . . . 0.0 109.332 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.526 ' HA ' ' CB ' ' A' ' 2' ' ' TRP . . . -175.66 -71.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.452 1.095 . . . . 0.0 109.319 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.4 mttm . . . . . 0 C--N 1.325 -0.482 0 CA-C-O 123.655 1.693 . . . . 0.0 109.313 -179.988 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.466 -0.198 . . . . 0.0 110.466 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.593 ' CD1' ' HA ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -89.34 139.53 30.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 0.0 108.015 -179.922 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.7 tt -92.06 -43.77 9.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.262 -179.945 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER 69.62 131.45 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.126 . . . . 0.0 109.335 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 5.7 tptt -167.5 -47.01 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.525 1.141 . . . . 0.0 109.287 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.539 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 3.3 tpp180 -176.22 42.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.31 -179.946 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.539 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 2.6 mtt180 155.06 -21.21 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.424 1.077 . . . . 0.0 110.263 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 17.5 m-90 -88.27 47.59 1.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.006 -1.109 . . . . 0.0 108.006 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -121.62 33.26 5.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.278 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 0.4 ' O ' ' O ' ' A' ' 11' ' ' ALA . 15.6 tttt -125.72 10.45 7.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.593 ' HA ' ' CD1' ' A' ' 2' ' ' TRP . . . 58.32 110.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.279 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 CA-C-O 123.684 1.707 . . . . 0.0 109.308 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 53.3 m . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.854 ' CZ3' ' HB2' ' A' ' 11' ' ' ALA . 29.8 m95 -45.41 153.97 0.21 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.99 -1.115 . . . . 0.0 107.99 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -133.17 112.58 11.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 109.3 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.1 pttp -135.06 143.07 46.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 1.089 . . . . 0.0 109.263 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.4 mttt -161.07 -66.53 0.06 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 0.0 109.297 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.483 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 0.0 OUTLIER -134.45 81.39 1.91 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.463 1.102 . . . . 0.0 110.269 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.483 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.48 -17.82 0.44 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.442 1.088 . . . . 0.0 110.243 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 2.3 m0 -61.11 156.7 17.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 108.006 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -169.63 48.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.346 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.8 154.53 41.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 0.0 109.335 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.854 ' HB2' ' CZ3' ' A' ' 2' ' ' TRP . . . -140.83 -47.32 0.41 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.251 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 CA-C-O 123.696 1.712 . . . . 0.0 109.295 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 44.3 m . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.383 -0.229 . . . . 0.0 110.383 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.443 ' CD1' ' N ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -90.59 126.22 35.88 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.518 1.136 . . . . 0.0 107.983 -179.959 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 6.9 mp -93.89 68.5 3.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.093 . . . . 0.0 109.3 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 23.7 tttt -86.44 132.4 33.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.128 . . . . 0.0 109.32 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -146.03 -67.57 0.29 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.502 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 5.2 tpm_? -139.19 91.46 2.51 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.467 1.104 . . . . 0.0 110.318 179.935 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.502 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.23 -17.37 0.47 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 110.28 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 1.2 m-90 -81.21 137.12 35.89 Favored 'General case' 0 C--N 1.324 -0.539 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 13.1 ttpt -174.36 70.5 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 0.726 ' O ' ' HB3' ' A' ' 11' ' ' ALA . 14.1 tptt -59.84 -71.57 0.13 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.342 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.726 ' HB3' ' O ' ' A' ' 10' ' ' LYS . . . 87.51 -41.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 1.094 . . . . 0.0 109.312 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.428 ' C ' ' O ' ' A' ' 11' ' ' ALA . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 CA-C-O 123.759 1.742 . . . . 0.0 109.271 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . 0.503 HG23 ' O ' ' A' ' 1' ' ' THR . 7.3 t . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.424 -0.213 . . . . 0.0 110.424 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.573 ' CB ' ' HA ' ' A' ' 11' ' ' ALA . 6.3 m0 -82.29 169.85 16.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 108.003 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.407 ' O ' ' C ' ' A' ' 4' ' ' LYS . 7.1 tp -136.2 27.03 3.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 109.405 179.921 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 3' ' ' LEU . 20.5 pttt 39.96 64.33 0.9 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.413 1.07 . . . . 0.0 109.338 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.9 tptp -77.98 -132.86 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.513 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 7.6 ttp180 -89.75 115.28 26.99 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 110.255 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.513 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.73 -17.82 0.43 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 110.266 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.514 ' CD1' ' CH2' ' A' ' 2' ' ' TRP . 1.3 m-90 -93.48 125.03 37.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 107.99 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.447 ' CG ' ' N ' ' A' ' 10' ' ' LYS . 1.3 ptmt -79.27 -165.99 0.87 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.351 179.934 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 0.447 ' N ' ' CG ' ' A' ' 9' ' ' LYS . 5.3 tttt -36.64 144.52 0.06 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.507 1.13 . . . . 0.0 109.213 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.573 ' HA ' ' CB ' ' A' ' 2' ' ' TRP . . . -42.18 -81.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 109.295 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 CA-C-O 123.799 1.761 . . . . 0.0 109.277 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 1.7 m . . . . . 0 N--CA 1.452 -0.366 0 N-CA-C 110.457 -0.201 . . . . 0.0 110.457 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.766 ' O ' ' HB1' ' A' ' 11' ' ' ALA . 15.9 m0 -59.55 177.8 0.18 Allowed 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 107.958 -1.127 . . . . 0.0 107.958 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.78 ' N ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -146.05 94.49 2.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.153 . . . . 0.0 109.267 179.976 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.45 ' H ' ' HB2' ' A' ' 11' ' ' ALA . 1.2 pttt -50.5 120.98 5.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.353 179.94 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -127.23 -73.62 0.61 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.567 1.167 . . . . 0.0 109.291 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.532 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 0.5 OUTLIER -155.99 51.83 0.55 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.432 1.082 . . . . 0.0 110.293 -179.927 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.532 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.1 OUTLIER 156.09 -22.79 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.571 1.169 . . . . 0.0 110.335 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 12.8 m-90 -84.83 174.21 10.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 107.964 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.465 ' O ' ' C ' ' A' ' 10' ' ' LYS . 0.7 OUTLIER -158.66 176.09 12.82 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 0.465 ' C ' ' O ' ' A' ' 9' ' ' LYS . 0.6 OUTLIER 35.44 83.49 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.547 1.154 . . . . 0.0 109.247 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.766 ' HB1' ' O ' ' A' ' 2' ' ' TRP . . . -108.93 -55.78 2.36 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 179.922 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.513 0 CA-C-O 123.787 1.756 . . . . 0.0 109.353 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 97.9 m . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.387 -0.227 . . . . 0.0 110.387 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.44 ' CD1' ' N ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -96.15 -60.13 1.69 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 107.99 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.771 ' O ' HD12 ' A' ' 3' ' ' LEU . 0.2 OUTLIER 78.3 2.85 2.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 179.996 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.488 ' HB3' ' N ' ' A' ' 9' ' ' LYS . 5.7 mmtp -73.29 80.76 1.34 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.471 1.107 . . . . 0.0 109.256 -179.901 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.3 ttpp -122.22 64.14 0.94 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.562 1.164 . . . . 0.0 109.349 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.411 ' C ' ' N ' ' A' ' 8' ' ' TRP . 2.3 ttm-85 174.41 -151.8 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.445 1.09 . . . . 0.0 110.288 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 2.1 ttt180 -47.14 -22.64 0.39 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 110.299 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.415 ' O ' ' C ' ' A' ' 9' ' ' LYS . 24.6 m-90 -76.21 -80.35 0.09 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.122 . . . . 0.0 107.973 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.488 ' N ' ' HB3' ' A' ' 4' ' ' LYS . 0.2 OUTLIER 39.29 86.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.316 -179.951 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 0.732 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 0.7 OUTLIER -149.34 -77.68 0.15 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.314 179.959 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.732 ' HB2' ' O ' ' A' ' 10' ' ' LYS . . . 159.09 160.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.574 1.171 . . . . 0.0 109.291 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.4 ' HD3' ' NZ ' ' A' ' 4' ' ' LYS . 0.8 OUTLIER . . . . . 0 C--N 1.324 -0.538 0 CA-C-O 123.685 1.707 . . . . 0.0 109.367 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 3.3 t . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.421 -0.215 . . . . 0.0 110.421 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.609 ' CG ' ' HA ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -132.8 -158.95 0.93 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 107.991 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -149.0 74.61 1.26 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.422 1.077 . . . . 0.0 109.3 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.8 mptt -58.02 -96.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.273 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . 0.456 ' O ' ' CB ' ' A' ' 6' ' ' ARG . 2.8 mttt 40.92 43.33 1.72 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.12 . . . . 0.0 109.328 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.456 ' CB ' ' O ' ' A' ' 5' ' ' LYS . 2.3 mtt180 161.36 -167.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 110.335 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.34 -16.6 5.86 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.334 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 2.6 m-90 -69.59 120.63 15.66 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.554 1.159 . . . . 0.0 108.003 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 6.3 ttpt -147.61 19.18 1.17 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.493 1.12 . . . . 0.0 109.346 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 0.567 ' HB3' ' CH2' ' A' ' 2' ' ' TRP . 1.6 ttmt -97.36 60.51 1.63 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.609 ' HA ' ' CG ' ' A' ' 2' ' ' TRP . . . -41.7 -81.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.336 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.457 0 CA-C-O 123.724 1.726 . . . . 0.0 109.281 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 1.3 m . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.435 -0.209 . . . . 0.0 110.435 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.546 ' N ' ' CD1' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -73.05 128.85 36.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.6 1.188 . . . . 0.0 107.995 -179.938 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 6.3 mt -64.71 179.84 0.59 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 6' ' ' ARG . 1.4 ttpt -170.25 -59.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 109.254 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 64.01 -77.13 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 0.0 109.339 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.532 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 7.0 ptt180 -179.97 59.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 110.31 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.532 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.3 OUTLIER 155.31 -21.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.264 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.403 ' O ' ' HA ' ' A' ' 4' ' ' LYS . 19.0 m-90 -93.99 160.27 14.79 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.921 -1.14 . . . . 0.0 107.921 -179.94 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.6 ttpt -177.06 47.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.575 1.172 . . . . 0.0 109.256 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 3.5 tptm -79.36 -160.04 0.23 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.281 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -137.25 -99.12 0.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 109.319 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.1 tptt . . . . . 0 C--N 1.324 -0.515 0 CA-C-O 123.736 1.731 . . . . 0.0 109.294 179.994 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . 0.476 HG23 ' O ' ' A' ' 1' ' ' THR . 2.5 t . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.419 -0.215 . . . . 0.0 110.419 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -92.1 -65.99 0.96 Allowed 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 71.14 -161.53 0.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.275 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.5 ' HB3' ' N ' ' A' ' 9' ' ' LYS . 11.5 mttp 68.8 139.59 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.309 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 39.1 mttt -143.25 163.23 33.52 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.447 ' O ' ' N ' ' A' ' 8' ' ' TRP . 4.4 ttm-85 65.2 -152.45 0.27 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 110.291 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.89 -28.17 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 110.322 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.447 ' N ' ' O ' ' A' ' 6' ' ' ARG . 20.5 m-90 -77.06 -97.81 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.5 ' N ' ' HB3' ' A' ' 4' ' ' LYS . 18.2 ttpt 44.53 94.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 109.316 179.935 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 11.8 tttt -116.26 164.64 14.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.138 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -122.73 143.09 50.03 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.453 1.096 . . . . 0.0 109.346 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.7 tttt . . . . . 0 C--N 1.325 -0.477 0 CA-C-O 123.709 1.719 . . . . 0.0 109.221 -179.936 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . 0.508 ' OG1' ' HB1' ' A' ' 11' ' ' ALA . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.368 0 N-CA-C 110.447 -0.205 . . . . 0.0 110.447 . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.452 ' HB2' ' HA ' ' A' ' 11' ' ' ALA . 1.1 m0 -105.01 -93.05 0.36 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 108.004 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.505 ' O ' ' CB ' ' A' ' 4' ' ' LYS . 0.3 OUTLIER -173.93 -59.62 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.13 . . . . 0.0 109.265 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.505 ' CB ' ' O ' ' A' ' 3' ' ' LEU . 5.1 tttt 88.18 86.55 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.519 1.137 . . . . 0.0 109.318 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 4.4 ttmt -147.92 -76.94 0.17 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 109.34 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.492 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 2.7 ttm180 -124.38 102.35 7.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 110.226 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.492 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 83.89 -17.51 0.47 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 110.282 179.949 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 5.6 m-90 -87.04 134.75 33.46 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 107.967 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -84.85 -169.11 2.48 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.526 1.141 . . . . 0.0 109.307 179.938 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . 0.69 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -41.47 -66.55 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.094 . . . . 0.0 109.293 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.69 ' HB2' ' O ' ' A' ' 10' ' ' LYS . . . 163.1 -29.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.2 tttp . . . . . 0 C--N 1.325 -0.495 0 CA-C-O 123.728 1.728 . . . . 0.0 109.249 179.97 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.449 -0.204 . . . . 0.0 110.449 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.482 ' N ' ' CD1' ' A' ' 2' ' ' TRP . 0.4 OUTLIER -61.07 -56.68 18.13 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 107.981 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.509 ' C ' HD23 ' A' ' 3' ' ' LEU . 8.3 tt 67.0 118.71 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.525 1.14 . . . . 0.0 109.284 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.28 -172.79 2.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 0.0 109.267 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -158.77 -90.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.351 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.494 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 1.3 tpt180 -127.57 99.48 5.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.554 1.159 . . . . 0.0 110.279 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.494 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.5 OUTLIER 84.26 -17.27 0.47 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 110.224 179.938 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 1.1 m0 -78.15 152.92 32.51 Favored 'General case' 0 C--N 1.324 -0.522 0 N-CA-C 107.976 -1.12 . . . . 0.0 107.976 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 3.2 ttpp -172.22 51.93 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.331 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.39 -171.67 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.275 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -156.66 177.75 11.13 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.469 1.106 . . . . 0.0 109.285 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 CA-C-O 123.675 1.702 . . . . 0.0 109.311 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . 0.524 ' OG1' ' N ' ' A' ' 2' ' ' TRP . 6.1 t . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.434 -0.21 . . . . 0.0 110.434 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.669 ' CE3' ' HB2' ' A' ' 11' ' ' ALA . 0.0 OUTLIER 56.4 165.59 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 0.0 108.088 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.441 HD22 ' HA ' ' A' ' 3' ' ' LEU . 0.2 OUTLIER 176.52 62.28 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.151 . . . . 0.0 109.311 -180.0 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.581 ' HB3' ' CH2' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -39.23 124.17 1.48 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.437 1.086 . . . . 0.0 109.293 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -158.19 -79.78 0.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.296 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.507 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 0.0 OUTLIER -137.76 104.11 5.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 110.347 179.929 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.507 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.2 OUTLIER 84.34 -17.46 0.46 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 110.306 -179.928 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 1.3 m-90 -83.11 124.2 30.24 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.011 -1.107 . . . . 0.0 108.011 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -155.48 24.53 0.4 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 109.282 -179.935 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.38 87.63 3.08 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.597 1.186 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.669 ' HB2' ' CE3' ' A' ' 2' ' ' TRP . . . -80.38 143.84 33.18 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.521 1.138 . . . . 0.0 109.342 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.444 ' HG3' ' CG2' ' A' ' 1' ' ' THR . 6.7 ptmt . . . . . 0 C--N 1.325 -0.497 0 CA-C-O 123.823 1.773 . . . . 0.0 109.312 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 1' ' ' THR . . . . . 0.484 HG22 ' O ' ' A' ' 1' ' ' THR . 1.1 m . . . . . 0 N--CA 1.452 -0.345 0 CA-C-O 120.574 0.226 . . . . 0.0 110.433 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.518 ' CD1' ' N ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -92.77 -77.24 0.45 Allowed 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 108.03 -1.1 . . . . 0.0 108.03 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.419 ' O ' ' O ' ' A' ' 8' ' ' TRP . 0.3 OUTLIER 78.37 152.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.294 179.958 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.449 ' HA ' ' C ' ' A' ' 8' ' ' TRP . 1.8 ttpp -127.46 -71.19 0.68 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.546 1.154 . . . . 0.0 109.335 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . 0.43 ' N ' ' HG2' ' A' ' 4' ' ' LYS . 4.0 tmtt? 74.12 -70.64 0.15 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.557 1.161 . . . . 0.0 109.359 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -128.25 55.61 1.66 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.43 1.081 . . . . 0.0 110.3 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' ARG . . . . . 0.475 ' O ' ' N ' ' A' ' 9' ' ' LYS . 0.0 OUTLIER 75.56 -6.58 1.95 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 110.281 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.449 ' C ' ' HA ' ' A' ' 4' ' ' LYS . 1.1 m0 -69.79 58.63 0.15 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 1.148 . . . . 0.0 108.035 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.475 ' N ' ' O ' ' A' ' 7' ' ' ARG . 15.4 ttpt -85.72 62.69 7.62 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.567 1.167 . . . . 0.0 109.315 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 4.3 ttpm? -75.73 101.78 5.17 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 109.352 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -73.73 92.53 2.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 109.287 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.0 ttmt . . . . . 0 C--N 1.326 -0.438 0 CA-C-O 123.755 1.741 . . . . 0.0 109.302 179.992 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . 0.5 ' CB ' ' O ' ' A' ' 14' ' ' PRO . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.405 -0.221 . . . . 0.0 110.405 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.531 ' CG ' ' N ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -52.8 -177.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.947 -1.131 . . . . 0.0 107.947 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.531 ' N ' ' CG ' ' A' ' 2' ' ' TRP . 1.2 tp 176.54 -56.59 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.512 1.132 . . . . 0.0 109.318 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 10.9 ttpt 61.33 103.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.552 1.157 . . . . 0.0 109.345 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.5 ttpt -155.44 -55.12 0.09 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.451 1.095 . . . . 0.0 109.298 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.495 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 0.2 OUTLIER -139.33 93.48 2.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.132 . . . . 0.0 110.257 -179.952 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.495 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.18 -17.46 0.47 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.555 1.16 . . . . 0.0 110.279 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 2.3 m-90 -80.13 150.05 30.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.504 1.127 . . . . 0.0 107.989 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.402 ' O ' ' O ' ' A' ' 10' ' ' LYS . 0.0 OUTLIER -136.39 -146.29 0.23 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.405 ' O ' ' C ' ' A' ' 11' ' ' ALA . 0.7 OUTLIER -50.56 179.96 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.541 1.151 . . . . 0.0 109.382 179.949 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.412 ' HA ' ' CB ' ' A' ' 2' ' ' TRP . . . -40.05 125.75 2.01 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.502 1.126 . . . . 0.0 109.315 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 5.6 tmtt? -148.34 92.11 1.98 Allowed 'General case' 0 C--N 1.325 -0.48 0 CA-C-O 123.765 1.745 . . . . 0.0 109.317 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.5 ' O ' ' CB ' ' A' ' 1' ' ' THR . 57.7 Cg_endo . . . . . 0 CA--C 1.568 2.191 0 N-CA-C 117.543 2.093 . . . . 0.0 117.543 -171.368 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 54.3 m . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.407 -0.22 . . . . 0.0 110.407 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.723 ' CH2' ' HB2' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -71.55 -47.87 52.27 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.481 1.113 . . . . 0.0 108.024 179.961 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.695 ' O ' HD12 ' A' ' 3' ' ' LEU . 1.4 pp 37.66 85.09 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 109.276 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -133.3 122.51 23.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 0.0 109.255 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 25.4 tttt -129.2 -77.88 0.55 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.488 1.118 . . . . 0.0 109.252 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.541 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 5.5 ptm180 -156.82 67.84 0.56 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.533 1.146 . . . . 0.0 110.335 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.541 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.6 OUTLIER 155.66 -22.6 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 110.276 -179.956 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.437 ' CD1' HD11 ' A' ' 3' ' ' LEU . 10.3 m-90 -89.22 -92.07 0.12 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 107.997 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.455 ' O ' ' CG ' ' A' ' 9' ' ' LYS . 0.9 OUTLIER 40.57 33.49 0.19 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.62 -25.71 16.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 109.335 179.95 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.723 ' HB2' ' CH2' ' A' ' 2' ' ' TRP . . . 62.45 -142.94 0.4 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 109.3 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.533 ' CG ' ' O ' ' A' ' 11' ' ' ALA . 4.6 pttt 54.42 161.76 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 CA-C-O 123.74 1.733 . . . . 0.0 109.285 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' DPR . . . . . 0.456 ' HA ' ' HD2' ' A' ' 14' ' ' PRO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.456 ' HD2' ' HA ' ' A' ' 13' ' ' DPR . 57.7 Cg_endo . . . . . 0 CA--C 1.568 2.225 0 N-CA-C 117.517 2.083 . . . . 0.0 117.517 -171.316 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 8.8 t . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.444 -0.206 . . . . 0.0 110.444 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.605 ' CD1' ' C ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -52.93 -177.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 107.991 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.595 HD13 ' H ' ' A' ' 4' ' ' LYS . 0.2 OUTLIER -177.68 157.93 1.28 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.547 1.155 . . . . 0.0 109.306 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.595 ' H ' HD13 ' A' ' 3' ' ' LEU . 4.0 pttt -167.66 177.54 5.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.334 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -162.81 -80.45 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.529 1.143 . . . . 0.0 109.365 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.521 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 37.6 ttt180 -145.33 37.53 1.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 110.207 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.521 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 5.9 mmt180 156.23 -22.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 0.0 110.275 179.933 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.403 ' O ' ' CB ' ' A' ' 4' ' ' LYS . 15.0 m-90 -81.7 134.92 35.51 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 107.992 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.8 tttm -152.53 23.5 0.61 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.703 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 0.7 OUTLIER -79.99 -83.62 0.1 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.459 1.1 . . . . 0.0 109.299 179.991 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.703 ' HB2' ' O ' ' A' ' 10' ' ' LYS . . . 162.38 -81.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 0.0 109.3 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.498 ' CB ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER 88.06 90.43 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 CA-C-O 123.775 1.75 . . . . 0.0 109.28 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.8 Cg_endo . . . . . 0 CA--C 1.567 2.133 0 N-CA-C 117.613 2.12 . . . . 0.0 117.613 -171.45 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 1.8 t . . . . . 0 N--CA 1.452 -0.353 0 CA-C-O 120.583 0.23 . . . . 0.0 110.464 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 19.9 p-90 -60.56 -62.98 1.46 Allowed 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.022 -1.103 . . . . 0.0 108.022 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.7 mt 58.34 163.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.3 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.43 ' HG3' ' N ' ' A' ' 5' ' ' LYS . 5.0 pttt -141.38 -139.23 0.12 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.487 1.117 . . . . 0.0 109.352 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.43 ' N ' ' HG3' ' A' ' 4' ' ' LYS . 0.8 OUTLIER 73.83 33.32 1.01 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.468 1.105 . . . . 0.0 109.298 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 166.96 -162.61 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.595 1.185 . . . . 0.0 110.325 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.08 -20.28 1.39 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.574 1.171 . . . . 0.0 110.351 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.407 ' O ' ' HA ' ' A' ' 4' ' ' LYS . 5.5 m-90 -75.54 121.97 23.19 Favored 'General case' 0 C--N 1.326 -0.418 0 N-CA-C 107.949 -1.13 . . . . 0.0 107.949 -179.936 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 3.1 ttmt -176.76 38.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.614 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 6.0 tmtt? -109.52 -78.36 0.59 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 109.278 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.614 ' HB2' ' O ' ' A' ' 10' ' ' LYS . . . 169.44 -106.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.415 1.072 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.423 ' N ' ' HD3' ' A' ' 13' ' ' DPR . 3.4 mttp 62.28 68.08 0.69 Allowed 'General case' 0 C--N 1.324 -0.502 0 CA-C-O 123.698 1.713 . . . . 0.0 109.366 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' DPR . . . . . 0.423 ' HD3' ' N ' ' A' ' 12' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.9 Cg_endo . . . . . 0 CA--C 1.569 2.228 0 N-CA-C 117.567 2.103 . . . . 0.0 117.567 -171.329 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.399 -0.223 . . . . 0.0 110.399 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.594 ' CD1' ' HA ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -90.86 171.79 9.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 108.037 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.5 tp -104.35 -55.97 2.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.326 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 14.1 tttp 51.34 77.59 0.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 0.0 109.306 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 10.8 tttt -91.9 -63.66 1.22 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 109.269 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.499 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 3.2 ttt180 -145.46 94.2 2.48 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.489 1.118 . . . . 0.0 110.247 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.499 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.24 -17.57 0.46 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.15 . . . . 0.0 110.358 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 1.3 m0 -70.23 150.37 46.49 Favored 'General case' 0 C--N 1.326 -0.438 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -171.93 60.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 0.0 109.318 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -101.69 79.23 1.91 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 109.251 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.594 ' HA ' ' CD1' ' A' ' 2' ' ' TRP . . . -49.79 -81.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.402 1.064 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.5 tttt 48.91 91.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 CA-C-O 123.796 1.76 . . . . 0.0 109.269 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.7 Cg_endo . . . . . 0 CA--C 1.567 2.162 0 N-CA-C 117.594 2.113 . . . . 0.0 117.594 -171.404 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 110.37 -0.233 . . . . 0.0 110.37 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.497 ' CB ' ' O ' ' A' ' 10' ' ' LYS . 0.0 OUTLIER -88.54 168.04 12.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 0.0 108.021 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.585 HD13 ' H ' ' A' ' 4' ' ' LYS . 0.1 OUTLIER -98.76 151.96 20.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 109.326 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.585 ' H ' HD13 ' A' ' 3' ' ' LEU . 12.7 pttt -171.96 129.2 0.62 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.456 1.098 . . . . 0.0 109.331 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 3.6 ttmm -135.36 -72.25 0.47 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.537 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 1.3 tpt180 -147.99 46.54 1.08 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 110.307 179.898 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.537 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.3 OUTLIER 155.86 -22.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 110.31 179.952 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 16.8 m-90 -86.09 137.74 32.46 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 107.967 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -170.21 69.47 0.05 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.438 1.086 . . . . 0.0 109.344 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -102.64 -170.0 1.74 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 109.275 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.406 ' HA ' ' CD1' ' A' ' 2' ' ' TRP . . . -154.67 131.79 11.0 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.417 1.073 . . . . 0.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.449 ' O ' ' CG ' ' A' ' 12' ' ' LYS . 0.1 OUTLIER -174.53 95.22 0.08 Allowed 'General case' 0 C--N 1.325 -0.471 0 CA-C-O 123.769 1.747 . . . . 0.0 109.267 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.7 Cg_endo . . . . . 0 CA--C 1.567 2.129 0 N-CA-C 117.612 2.12 . . . . 0.0 117.612 -171.382 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . 0.5 ' O ' ' CG2' ' A' ' 1' ' ' THR . 1.2 t . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.424 -0.213 . . . . 0.0 110.424 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.526 ' CB ' ' HA ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -127.77 -50.3 1.36 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 108.038 -179.971 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.41 ' CA ' ' O ' ' A' ' 10' ' ' LYS . 0.7 OUTLIER 62.17 154.85 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.477 1.111 . . . . 0.0 109.363 179.981 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.1 ttpm? -113.33 75.56 0.93 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.462 1.101 . . . . 0.0 109.274 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -79.77 -81.42 0.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.497 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 2.5 tpt180 -139.97 112.16 7.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.13 . . . . 0.0 110.327 179.929 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.497 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.21 -17.73 0.45 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.347 -179.955 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 4.4 m0 -79.4 -172.2 3.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.1 . . . . 0.0 108.052 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.401 ' O ' ' C ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -124.28 -174.09 2.92 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.475 1.109 . . . . 0.0 109.35 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.41 ' O ' ' CA ' ' A' ' 3' ' ' LEU . 0.1 OUTLIER -40.13 -89.67 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.451 1.095 . . . . 0.0 109.332 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.526 ' HA ' ' CB ' ' A' ' 2' ' ' TRP . . . -175.66 -71.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.452 1.095 . . . . 0.0 109.319 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.4 mttm 61.16 124.03 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 CA-C-O 123.655 1.693 . . . . 0.0 109.313 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.9 Cg_endo . . . . . 0 CA--C 1.567 2.138 0 N-CA-C 117.642 2.132 . . . . 0.0 117.642 -171.458 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.466 -0.198 . . . . 0.0 110.466 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.593 ' CD1' ' HA ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -89.34 139.53 30.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 0.0 108.015 -179.922 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.7 tt -92.06 -43.77 9.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.262 -179.945 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER 69.62 131.45 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.126 . . . . 0.0 109.335 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 5.7 tptt -167.5 -47.01 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.525 1.141 . . . . 0.0 109.287 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.539 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 3.3 tpp180 -176.22 42.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.31 -179.946 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.539 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 2.6 mtt180 155.06 -21.21 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.424 1.077 . . . . 0.0 110.263 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 17.5 m-90 -88.27 47.59 1.52 Allowed 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.006 -1.109 . . . . 0.0 108.006 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -121.62 33.26 5.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.278 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.4 ' O ' ' O ' ' A' ' 11' ' ' ALA . 15.6 tttt -125.72 10.45 7.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.593 ' HA ' ' CD1' ' A' ' 2' ' ' TRP . . . 58.32 110.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.279 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -122.08 89.04 3.04 Favored 'General case' 0 C--N 1.325 -0.466 0 CA-C-O 123.684 1.707 . . . . 0.0 109.308 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.7 Cg_endo . . . . . 0 CA--C 1.567 2.162 0 N-CA-C 117.518 2.084 . . . . 0.0 117.518 -171.352 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 53.3 m . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.854 ' CZ3' ' HB2' ' A' ' 11' ' ' ALA . 29.8 m95 -45.41 153.97 0.21 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.99 -1.115 . . . . 0.0 107.99 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -133.17 112.58 11.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 109.3 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.1 pttp -135.06 143.07 46.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 1.089 . . . . 0.0 109.263 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.4 mttt -161.07 -66.53 0.06 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 0.0 109.297 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.483 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 0.0 OUTLIER -134.45 81.39 1.91 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.463 1.102 . . . . 0.0 110.269 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.483 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.48 -17.82 0.44 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.442 1.088 . . . . 0.0 110.243 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 2.3 m0 -61.11 156.7 17.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 108.006 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -169.63 48.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.346 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.8 154.53 41.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 0.0 109.335 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.854 ' HB2' ' CZ3' ' A' ' 2' ' ' TRP . . . -140.83 -47.32 0.41 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.251 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -40.11 150.2 0.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 CA-C-O 123.696 1.712 . . . . 0.0 109.295 -179.937 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.8 Cg_endo . . . . . 0 CA--C 1.568 2.197 0 N-CA-C 117.574 2.105 . . . . 0.0 117.574 -171.413 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 44.3 m . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.383 -0.229 . . . . 0.0 110.383 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.443 ' CD1' ' N ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -90.59 126.22 35.88 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.518 1.136 . . . . 0.0 107.983 -179.959 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 6.9 mp -93.89 68.5 3.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.093 . . . . 0.0 109.3 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 23.7 tttt -86.44 132.4 33.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.128 . . . . 0.0 109.32 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -146.03 -67.57 0.29 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.502 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 5.2 tpm_? -139.19 91.46 2.51 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.467 1.104 . . . . 0.0 110.318 179.935 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.502 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.23 -17.37 0.47 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.498 1.124 . . . . 0.0 110.28 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 1.2 m-90 -81.21 137.12 35.89 Favored 'General case' 0 C--N 1.324 -0.539 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 13.1 ttpt -174.36 70.5 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.726 ' O ' ' HB3' ' A' ' 11' ' ' ALA . 14.1 tptt -59.84 -71.57 0.13 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.342 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.726 ' HB3' ' O ' ' A' ' 10' ' ' LYS . . . 87.51 -41.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 1.094 . . . . 0.0 109.312 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.428 ' C ' ' O ' ' A' ' 11' ' ' ALA . 0.9 OUTLIER -37.87 106.1 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 CA-C-O 123.759 1.742 . . . . 0.0 109.271 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.7 Cg_endo . . . . . 0 CA--C 1.568 2.19 0 N-CA-C 117.646 2.133 . . . . 0.0 117.646 -171.438 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . 0.503 HG23 ' O ' ' A' ' 1' ' ' THR . 7.3 t . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.424 -0.213 . . . . 0.0 110.424 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.573 ' CB ' ' HA ' ' A' ' 11' ' ' ALA . 6.3 m0 -82.29 169.85 16.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 108.003 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.407 ' O ' ' C ' ' A' ' 4' ' ' LYS . 7.1 tp -136.2 27.03 3.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 109.405 179.921 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 3' ' ' LEU . 20.5 pttt 39.96 64.33 0.9 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.413 1.07 . . . . 0.0 109.338 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.9 tptp -77.98 -132.86 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.513 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 7.6 ttp180 -89.75 115.28 26.99 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 110.255 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.513 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 84.73 -17.82 0.43 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 110.266 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.514 ' CD1' ' CH2' ' A' ' 2' ' ' TRP . 1.3 m-90 -93.48 125.03 37.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 107.99 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.447 ' CG ' ' N ' ' A' ' 10' ' ' LYS . 1.3 ptmt -79.27 -165.99 0.87 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.351 179.934 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.447 ' N ' ' CG ' ' A' ' 9' ' ' LYS . 5.3 tttt -36.64 144.52 0.06 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.507 1.13 . . . . 0.0 109.213 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.573 ' HA ' ' CB ' ' A' ' 2' ' ' TRP . . . -42.18 -81.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 109.295 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 61.32 150.97 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 CA-C-O 123.799 1.761 . . . . 0.0 109.277 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.406 ' O ' ' HB ' ' A' ' 1' ' ' THR . 57.9 Cg_endo . . . . . 0 CA--C 1.568 2.185 0 N-CA-C 117.598 2.114 . . . . 0.0 117.598 -171.359 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 1.7 m . . . . . 0 N--CA 1.452 -0.366 0 N-CA-C 110.457 -0.201 . . . . 0.0 110.457 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.766 ' O ' ' HB1' ' A' ' 11' ' ' ALA . 15.9 m0 -59.55 177.8 0.18 Allowed 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 107.958 -1.127 . . . . 0.0 107.958 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.78 ' N ' HD13 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -146.05 94.49 2.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.153 . . . . 0.0 109.267 179.976 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.45 ' H ' ' HB2' ' A' ' 11' ' ' ALA . 1.2 pttt -50.5 120.98 5.11 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 109.353 179.94 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -127.23 -73.62 0.61 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.567 1.167 . . . . 0.0 109.291 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.532 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 0.5 OUTLIER -155.99 51.83 0.55 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.432 1.082 . . . . 0.0 110.293 -179.927 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.532 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.1 OUTLIER 156.09 -22.79 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.571 1.169 . . . . 0.0 110.335 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 12.8 m-90 -84.83 174.21 10.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 107.964 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.465 ' O ' ' C ' ' A' ' 10' ' ' LYS . 0.7 OUTLIER -158.66 176.09 12.82 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.465 ' C ' ' O ' ' A' ' 9' ' ' LYS . 0.6 OUTLIER 35.44 83.49 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.547 1.154 . . . . 0.0 109.247 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.766 ' HB1' ' O ' ' A' ' 2' ' ' TRP . . . -108.93 -55.78 2.36 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 179.922 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 11' ' ' ALA . 0.2 OUTLIER 39.51 73.35 0.12 Allowed 'General case' 0 C--N 1.324 -0.513 0 CA-C-O 123.787 1.756 . . . . 0.0 109.353 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.7 Cg_endo . . . . . 0 CA--C 1.568 2.186 0 N-CA-C 117.593 2.113 . . . . 0.0 117.593 -171.416 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 97.9 m . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.387 -0.227 . . . . 0.0 110.387 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.44 ' CD1' ' N ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -96.15 -60.13 1.69 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 107.99 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.771 ' O ' HD12 ' A' ' 3' ' ' LEU . 0.2 OUTLIER 78.3 2.85 2.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 179.996 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.488 ' HB3' ' N ' ' A' ' 9' ' ' LYS . 5.7 mmtp -73.29 80.76 1.34 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.471 1.107 . . . . 0.0 109.256 -179.901 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.3 ttpp -122.22 64.14 0.94 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.562 1.164 . . . . 0.0 109.349 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.411 ' C ' ' N ' ' A' ' 8' ' ' TRP . 2.3 ttm-85 174.41 -151.8 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.445 1.09 . . . . 0.0 110.288 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 2.1 ttt180 -47.14 -22.64 0.39 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 110.299 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.415 ' O ' ' C ' ' A' ' 9' ' ' LYS . 24.6 m-90 -76.21 -80.35 0.09 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.494 1.122 . . . . 0.0 107.973 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.488 ' N ' ' HB3' ' A' ' 4' ' ' LYS . 0.2 OUTLIER 39.29 86.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.316 -179.951 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.732 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 0.7 OUTLIER -149.34 -77.68 0.15 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.314 179.959 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.732 ' HB2' ' O ' ' A' ' 10' ' ' LYS . . . 159.09 160.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.574 1.171 . . . . 0.0 109.291 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.4 ' HD3' ' NZ ' ' A' ' 4' ' ' LYS . 0.8 OUTLIER 174.32 70.7 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 CA-C-O 123.685 1.707 . . . . 0.0 109.367 -179.977 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.7 Cg_endo . . . . . 0 CA--C 1.566 2.114 0 N-CA-C 117.551 2.097 . . . . 0.0 117.551 -171.372 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 3.3 t . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.421 -0.215 . . . . 0.0 110.421 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.609 ' CG ' ' HA ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -132.8 -158.95 0.93 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 107.991 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -149.0 74.61 1.26 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.422 1.077 . . . . 0.0 109.3 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.8 mptt -58.02 -96.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.273 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.456 ' O ' ' CB ' ' A' ' 6' ' ' ARG . 2.8 mttt 40.92 43.33 1.72 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.12 . . . . 0.0 109.328 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.456 ' CB ' ' O ' ' A' ' 5' ' ' LYS . 2.3 mtt180 161.36 -167.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 110.335 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.34 -16.6 5.86 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.334 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 2.6 m-90 -69.59 120.63 15.66 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.554 1.159 . . . . 0.0 108.003 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 6.3 ttpt -147.61 19.18 1.17 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.493 1.12 . . . . 0.0 109.346 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.567 ' HB3' ' CH2' ' A' ' 2' ' ' TRP . 1.6 ttmt -97.36 60.51 1.63 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.609 ' HA ' ' CG ' ' A' ' 2' ' ' TRP . . . -41.7 -81.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.336 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 74.69 93.95 0.07 Allowed 'General case' 0 C--N 1.325 -0.457 0 CA-C-O 123.724 1.726 . . . . 0.0 109.281 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.8 Cg_endo . . . . . 0 CA--C 1.568 2.195 0 N-CA-C 117.567 2.103 . . . . 0.0 117.567 -171.417 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . 0.452 ' C ' ' O ' ' A' ' 14' ' ' PRO . 1.3 m . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.435 -0.209 . . . . 0.0 110.435 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.546 ' N ' ' CD1' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -73.05 128.85 36.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.6 1.188 . . . . 0.0 107.995 -179.938 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 6.3 mt -64.71 179.84 0.59 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 6' ' ' ARG . 1.4 ttpt -170.25 -59.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 109.254 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 64.01 -77.13 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 0.0 109.339 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.532 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 7.0 ptt180 -179.97 59.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 110.31 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.532 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.3 OUTLIER 155.31 -21.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.264 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.403 ' O ' ' HA ' ' A' ' 4' ' ' LYS . 19.0 m-90 -93.99 160.27 14.79 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.921 -1.14 . . . . 0.0 107.921 -179.94 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.6 ttpt -177.06 47.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.575 1.172 . . . . 0.0 109.256 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 3.5 tptm -79.36 -160.04 0.23 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.281 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -137.25 -99.12 0.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 109.319 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.1 tptt 42.74 69.06 0.42 Allowed 'General case' 0 C--N 1.324 -0.515 0 CA-C-O 123.736 1.731 . . . . 0.0 109.294 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.452 ' O ' ' C ' ' A' ' 1' ' ' THR . 57.8 Cg_endo . . . . . 0 CA--C 1.568 2.191 0 N-CA-C 117.579 2.107 . . . . 0.0 117.579 -171.386 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . 0.476 HG23 ' O ' ' A' ' 1' ' ' THR . 2.5 t . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.419 -0.215 . . . . 0.0 110.419 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -92.1 -65.99 0.96 Allowed 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 71.14 -161.53 0.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.275 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.5 ' HB3' ' N ' ' A' ' 9' ' ' LYS . 11.5 mttp 68.8 139.59 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.309 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 39.1 mttt -143.25 163.23 33.52 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.447 ' O ' ' N ' ' A' ' 8' ' ' TRP . 4.4 ttm-85 65.2 -152.45 0.27 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 110.291 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.89 -28.17 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 110.322 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.447 ' N ' ' O ' ' A' ' 6' ' ' ARG . 20.5 m-90 -77.06 -97.81 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.5 ' N ' ' HB3' ' A' ' 4' ' ' LYS . 18.2 ttpt 44.53 94.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 109.316 179.935 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 11.8 tttt -116.26 164.64 14.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.138 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -122.73 143.09 50.03 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.453 1.096 . . . . 0.0 109.346 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.7 tttt 173.6 80.37 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 CA-C-O 123.709 1.719 . . . . 0.0 109.221 -179.936 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' DPR . . . . . 0.45 ' O ' ' N ' ' A' ' 1' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.7 Cg_endo . . . . . 0 CA--C 1.567 2.147 0 N-CA-C 117.604 2.117 . . . . 0.0 117.604 -171.362 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . 0.675 HG22 ' O ' ' A' ' 14' ' ' PRO . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.368 0 N-CA-C 110.447 -0.205 . . . . 0.0 110.447 . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.452 ' HB2' ' HA ' ' A' ' 11' ' ' ALA . 1.1 m0 -105.01 -93.05 0.36 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 108.004 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.505 ' O ' ' CB ' ' A' ' 4' ' ' LYS . 0.3 OUTLIER -173.93 -59.62 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.13 . . . . 0.0 109.265 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.505 ' CB ' ' O ' ' A' ' 3' ' ' LEU . 5.1 tttt 88.18 86.55 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.519 1.137 . . . . 0.0 109.318 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 4.4 ttmt -147.92 -76.94 0.17 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 0.0 109.34 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.492 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 2.7 ttm180 -124.38 102.35 7.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 110.226 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.492 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.0 OUTLIER 83.89 -17.51 0.47 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 110.282 179.949 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 5.6 m-90 -87.04 134.75 33.46 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 107.967 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -84.85 -169.11 2.48 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.526 1.141 . . . . 0.0 109.307 179.938 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.69 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 0.2 OUTLIER -41.47 -66.55 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.094 . . . . 0.0 109.293 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.69 ' HB2' ' O ' ' A' ' 10' ' ' LYS . . . 163.1 -29.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.2 tttp 43.16 87.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 CA-C-O 123.728 1.728 . . . . 0.0 109.249 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.675 ' O ' HG22 ' A' ' 1' ' ' THR . 57.7 Cg_endo . . . . . 0 CA--C 1.566 2.114 0 N-CA-C 117.608 2.118 . . . . 0.0 117.608 -171.432 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.449 -0.204 . . . . 0.0 110.449 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.482 ' N ' ' CD1' ' A' ' 2' ' ' TRP . 0.4 OUTLIER -61.07 -56.68 18.13 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 107.981 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.509 ' C ' HD23 ' A' ' 3' ' ' LEU . 8.3 tt 67.0 118.71 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.525 1.14 . . . . 0.0 109.284 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.28 -172.79 2.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 0.0 109.267 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -158.77 -90.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.351 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.494 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 1.3 tpt180 -127.57 99.48 5.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.554 1.159 . . . . 0.0 110.279 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.494 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.5 OUTLIER 84.26 -17.27 0.47 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 110.224 179.938 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 1.1 m0 -78.15 152.92 32.51 Favored 'General case' 0 C--N 1.324 -0.522 0 N-CA-C 107.976 -1.12 . . . . 0.0 107.976 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 3.2 ttpp -172.22 51.93 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.331 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.39 -171.67 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.275 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -156.66 177.75 11.13 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.469 1.106 . . . . 0.0 109.285 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 75.36 163.35 0.26 Allowed 'General case' 0 C--N 1.324 -0.504 0 CA-C-O 123.675 1.702 . . . . 0.0 109.311 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 57.9 Cg_endo . . . . . 0 CA--C 1.567 2.161 0 N-CA-C 117.561 2.1 . . . . 0.0 117.561 -171.389 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . 0.524 ' OG1' ' N ' ' A' ' 2' ' ' TRP . 6.1 t . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.434 -0.21 . . . . 0.0 110.434 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.669 ' CE3' ' HB2' ' A' ' 11' ' ' ALA . 0.0 OUTLIER 56.4 165.59 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 0.0 108.088 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.441 HD22 ' HA ' ' A' ' 3' ' ' LEU . 0.2 OUTLIER 176.52 62.28 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.151 . . . . 0.0 109.311 -180.0 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.581 ' HB3' ' CH2' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -39.23 124.17 1.48 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.437 1.086 . . . . 0.0 109.293 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -158.19 -79.78 0.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 109.296 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.507 ' O ' ' CB ' ' A' ' 7' ' ' ARG . 0.0 OUTLIER -137.76 104.11 5.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 110.347 179.929 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.507 ' CB ' ' O ' ' A' ' 6' ' ' ARG . 0.2 OUTLIER 84.34 -17.46 0.46 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 110.306 -179.928 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 1.3 m-90 -83.11 124.2 30.24 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.011 -1.107 . . . . 0.0 108.011 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -155.48 24.53 0.4 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 109.282 -179.935 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.38 87.63 3.08 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.597 1.186 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.669 ' HB2' ' CE3' ' A' ' 2' ' ' TRP . . . -80.38 143.84 33.18 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.521 1.138 . . . . 0.0 109.342 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.444 ' HG3' ' CG2' ' A' ' 1' ' ' THR . 6.7 ptmt 178.18 65.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 CA-C-O 123.823 1.773 . . . . 0.0 109.312 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 58.0 Cg_endo . . . . . 0 CA--C 1.567 2.128 0 N-CA-C 117.628 2.126 . . . . 0.0 117.628 -171.445 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' THR . . . . . 0.484 HG22 ' O ' ' A' ' 1' ' ' THR . 1.1 m . . . . . 0 N--CA 1.452 -0.345 0 CA-C-O 120.574 0.226 . . . . 0.0 110.433 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.518 ' CD1' ' N ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER -92.77 -77.24 0.45 Allowed 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 108.03 -1.1 . . . . 0.0 108.03 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.419 ' O ' ' O ' ' A' ' 8' ' ' TRP . 0.3 OUTLIER 78.37 152.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.294 179.958 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.449 ' HA ' ' C ' ' A' ' 8' ' ' TRP . 1.8 ttpp -127.46 -71.19 0.68 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.546 1.154 . . . . 0.0 109.335 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.43 ' N ' ' HG2' ' A' ' 4' ' ' LYS . 4.0 tmtt? 74.12 -70.64 0.15 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.557 1.161 . . . . 0.0 109.359 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -128.25 55.61 1.66 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.43 1.081 . . . . 0.0 110.3 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.475 ' O ' ' N ' ' A' ' 9' ' ' LYS . 0.0 OUTLIER 75.56 -6.58 1.95 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 110.281 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.449 ' C ' ' HA ' ' A' ' 4' ' ' LYS . 1.1 m0 -69.79 58.63 0.15 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 1.148 . . . . 0.0 108.035 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.475 ' N ' ' O ' ' A' ' 7' ' ' ARG . 15.4 ttpt -85.72 62.69 7.62 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.567 1.167 . . . . 0.0 109.315 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 4.3 ttpm? -75.73 101.78 5.17 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 109.352 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -73.73 92.53 2.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.495 1.122 . . . . 0.0 109.287 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.0 ttmt -143.69 92.36 2.34 Favored 'General case' 0 C--N 1.326 -0.438 0 CA-C-O 123.755 1.741 . . . . 0.0 109.302 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' DPR . . . . . 0.427 ' HA ' ' HD2' ' A' ' 14' ' ' PRO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.427 ' HD2' ' HA ' ' A' ' 13' ' ' DPR . 57.9 Cg_endo . . . . . 0 CA--C 1.567 2.135 0 N-CA-C 117.618 2.122 . . . . 0.0 117.618 -171.374 . . . . . . . . 1 1 . 1 stop_ save_