data_2ldd_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 2ldd _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 75.7 tttt . . . . . 0 N--CA 1.484 1.252 0 N-CA-C 112.698 0.629 . . . . 0.0 112.698 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 24.1 t-80 -71.81 -33.07 68.23 Favored 'General case' 0 C--N 1.395 2.562 0 O-C-N 124.313 1.008 . . . . 0.0 111.338 -177.48 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 64.9 mttm -66.4 -45.04 81.36 Favored 'General case' 0 C--N 1.387 2.22 0 O-C-N 124.753 1.283 . . . . 0.0 112.672 177.935 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 4.8 tp -66.04 -39.48 84.62 Favored 'Isoleucine or valine' 0 C--N 1.39 2.333 0 O-C-N 124.173 0.921 . . . . 0.0 112.028 -178.231 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 10.8 tp . . . . . 0 C--N 1.394 2.529 0 O-C-N 124.434 1.084 . . . . 0.0 110.979 178.684 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 97.7 mtt180 . . . . . 0 N--CA 1.501 2.082 0 N-CA-C 114.024 1.12 . . . . 0.0 114.024 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.6 tp -70.06 -33.83 72.43 Favored 'General case' 0 C--N 1.386 2.164 0 O-C-N 124.79 1.306 . . . . 0.0 110.091 -178.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 11.2 tp . . . . . 0 C--N 1.378 1.844 0 O-C-N 125.419 1.699 . . . . 0.0 113.553 -178.827 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.45 ' O ' HG21 ' A' ' 5' ' ' ILE . 53.8 tttm . . . . . 0 N--CA 1.485 1.319 0 N-CA-C 112.945 0.72 . . . . 0.0 112.945 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 35.4 t-80 -72.15 -32.08 66.56 Favored 'General case' 0 C--N 1.388 2.269 0 O-C-N 124.368 1.043 . . . . 0.0 111.006 -177.892 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.429 ' O ' ' HG3' ' A' ' 8' ' ' ARG . 91.8 mttt -67.55 -46.01 74.0 Favored 'General case' 0 C--N 1.379 1.857 0 O-C-N 125.227 1.579 . . . . 0.0 112.794 177.678 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . 0.45 HG21 ' O ' ' A' ' 2' ' ' LYS . 5.3 tp -66.22 -38.26 81.53 Favored 'Isoleucine or valine' 0 C--N 1.392 2.432 0 O-C-N 124.173 0.92 . . . . 0.0 111.986 -178.016 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.1 tp . . . . . 0 C--N 1.388 2.278 0 O-C-N 124.522 1.139 . . . . 0.0 110.429 179.199 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.429 ' HG3' ' O ' ' A' ' 4' ' ' LYS . 97.5 mtt180 . . . . . 0 N--CA 1.503 2.216 0 N-CA-C 114.338 1.236 . . . . 0.0 114.338 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 11.6 tp -70.7 -27.59 64.11 Favored 'General case' 0 C--N 1.386 2.162 0 O-C-N 125.169 1.543 . . . . 0.0 109.507 179.715 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 9.8 tp . . . . . 0 C--N 1.374 1.645 0 O-C-N 125.416 1.697 . . . . 0.0 112.601 -179.212 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 78.6 tttt . . . . . 0 C--O 1.252 1.202 0 CA-C-O 119.298 -0.382 . . . . 0.0 111.96 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 20.8 p-80 -72.07 -28.07 63.09 Favored 'General case' 0 C--N 1.394 2.528 0 O-C-N 124.562 1.163 . . . . 0.0 112.633 -177.639 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 66.3 mttm -67.41 -46.84 72.04 Favored 'General case' 0 C--N 1.386 2.157 0 O-C-N 124.83 1.331 . . . . 0.0 111.815 176.81 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 4.9 tp -66.58 -37.9 80.53 Favored 'Isoleucine or valine' 0 C--N 1.399 2.727 0 O-C-N 124.204 0.94 . . . . 0.0 111.867 -177.412 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.2 tp . . . . . 0 C--N 1.387 2.232 0 O-C-N 124.619 1.199 . . . . 0.0 110.997 178.994 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 . . . . . 0 N--CA 1.498 1.973 0 N-CA-C 114.856 1.428 . . . . 0.0 114.856 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 7.6 tp -70.73 -30.46 67.0 Favored 'General case' 0 C--N 1.386 2.188 0 O-C-N 125.026 1.454 . . . . 0.0 110.278 -179.76 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 10.7 tp . . . . . 0 C--N 1.376 1.747 0 O-C-N 125.138 1.524 . . . . 0.0 113.042 -179.596 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.586 ' O ' HG23 ' A' ' 5' ' ' ILE . 49.3 tttp . . . . . 0 C--O 1.253 1.277 0 N-CA-C 112.572 0.582 . . . . 0.0 112.572 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 42.7 t-80 -72.33 -29.82 64.18 Favored 'General case' 0 C--N 1.393 2.496 0 O-C-N 124.265 0.978 . . . . 0.0 110.432 -178.003 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -67.04 -45.84 76.24 Favored 'General case' 0 C--N 1.382 2.001 0 O-C-N 125.194 1.559 . . . . 0.0 112.395 177.546 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . 0.586 HG23 ' O ' ' A' ' 2' ' ' LYS . 5.4 tp -65.29 -38.71 83.26 Favored 'Isoleucine or valine' 0 C--N 1.398 2.695 0 CA-C-O 118.343 -0.836 . . . . 0.0 111.123 -177.303 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 9.7 tp . . . . . 0 C--N 1.386 2.155 0 O-C-N 124.488 1.117 . . . . 0.0 111.23 179.283 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 96.7 mtt180 . . . . . 0 N--CA 1.5 2.056 0 CA-C-O 117.486 -1.245 . . . . 0.0 114.057 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 5.7 tp -70.03 -29.61 66.7 Favored 'General case' 0 C--N 1.381 1.948 0 O-C-N 125.079 1.487 . . . . 0.0 111.142 -179.139 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 11.1 tp . . . . . 0 C--N 1.376 1.739 0 O-C-N 125.206 1.566 . . . . 0.0 112.18 -178.333 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.499 ' O ' HG23 ' A' ' 5' ' ' ILE . 49.5 tttp . . . . . 0 N--CA 1.484 1.27 0 N-CA-C 112.512 0.56 . . . . 0.0 112.512 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 64.2 t60 -70.85 -36.23 72.76 Favored 'General case' 0 C--N 1.381 1.966 0 CA-C-O 117.317 -1.325 . . . . 0.0 111.327 -176.847 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 91.6 mttt -66.72 -43.71 83.55 Favored 'General case' 0 C--N 1.385 2.118 0 O-C-N 125.129 1.518 . . . . 0.0 112.48 179.133 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . 0.499 HG23 ' O ' ' A' ' 2' ' ' LYS . 4.3 tp -65.88 -38.44 82.18 Favored 'Isoleucine or valine' 0 C--N 1.389 2.294 0 O-C-N 124.492 1.12 . . . . 0.0 111.216 -178.305 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.4 tp . . . . . 0 C--N 1.384 2.08 0 O-C-N 124.603 1.189 . . . . 0.0 110.795 179.408 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 93.3 mtt-85 . . . . . 0 N--CA 1.502 2.147 0 CA-C-O 117.53 -1.224 . . . . 0.0 113.09 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.486 HD13 ' O ' ' A' ' 9' ' ' LEU . 2.3 tm? -70.34 -34.92 73.23 Favored 'General case' 0 C--N 1.38 1.907 0 O-C-N 125.27 1.606 . . . . 0.0 108.615 178.19 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 10.8 tp . . . . . 0 C--N 1.382 1.992 0 O-C-N 124.892 1.37 . . . . 0.0 113.625 -179.574 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.404 ' O ' HG22 ' A' ' 5' ' ' ILE . 76.7 tttt . . . . . 0 N--CA 1.485 1.287 0 N-CA-C 113.264 0.838 . . . . 0.0 113.264 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 42.9 t60 -71.71 -34.35 69.51 Favored 'General case' 0 C--N 1.389 2.284 0 CA-C-O 117.3 -1.334 . . . . 0.0 111.604 -177.401 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 88.3 mttt -66.66 -44.94 80.51 Favored 'General case' 0 C--N 1.385 2.137 0 O-C-N 125.232 1.582 . . . . 0.0 112.313 177.794 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . 0.404 HG22 ' O ' ' A' ' 2' ' ' LYS . 4.3 tp -65.93 -39.3 84.25 Favored 'Isoleucine or valine' 0 C--N 1.392 2.431 0 O-C-N 124.07 0.856 . . . . 0.0 111.824 -178.27 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.5 tm? . . . . . 0 C--N 1.379 1.891 0 O-C-N 124.685 1.241 . . . . 0.0 111.341 179.272 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 98.0 mtt180 . . . . . 0 N--CA 1.501 2.078 0 CA-C-O 117.649 -1.167 . . . . 0.0 114.042 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 10.4 tp -71.13 -31.72 68.09 Favored 'General case' 0 C--N 1.379 1.872 0 O-C-N 125.293 1.62 . . . . 0.0 110.912 179.92 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 7.0 tt . . . . . 0 C--N 1.387 2.239 0 O-C-N 124.562 1.164 . . . . 0.0 112.764 -179.677 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.2 ptmm? . . . . . 0 N--CA 1.485 1.324 0 N-CA-C 113.392 0.886 . . . . 0.0 113.392 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 29.5 t-80 -73.46 -37.06 65.94 Favored 'General case' 0 C--N 1.387 2.199 0 C-N-CA 123.889 0.876 . . . . 0.0 110.904 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 99.6 mttt -66.49 -40.09 89.08 Favored 'General case' 0 C--N 1.379 1.889 0 O-C-N 124.864 1.352 . . . . 0.0 111.579 178.272 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 8.4 mm -66.31 -42.4 90.68 Favored 'Isoleucine or valine' 0 C--N 1.39 2.334 0 O-C-N 124.266 0.979 . . . . 0.0 110.851 -178.846 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.3 tt . . . . . 0 C--N 1.38 1.926 0 O-C-N 124.802 1.314 . . . . 0.0 111.295 -179.445 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.3 mtt180 . . . . . 0 N--CA 1.503 2.221 0 N-CA-C 115.204 1.557 . . . . 0.0 115.204 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.4 tp -71.58 -34.14 69.66 Favored 'General case' 0 C--N 1.378 1.826 0 O-C-N 125.357 1.661 . . . . 0.0 109.506 179.364 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.379 1.889 0 O-C-N 125.17 1.544 . . . . 0.0 112.914 -179.71 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.447 ' O ' HG22 ' A' ' 5' ' ' ILE . 52.6 tttm . . . . . 0 C--O 1.252 1.2 0 N-CA-C 112.656 0.613 . . . . 0.0 112.656 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 61.5 t60 -72.01 -31.06 65.85 Favored 'General case' 0 C--N 1.38 1.913 0 O-C-N 124.557 1.161 . . . . 0.0 110.765 -177.593 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.441 ' O ' ' HG3' ' A' ' 8' ' ' ARG . 99.8 mttt -66.72 -47.8 71.18 Favored 'General case' 0 C--N 1.379 1.88 0 O-C-N 125.22 1.575 . . . . 0.0 112.26 178.553 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . 0.447 HG22 ' O ' ' A' ' 2' ' ' LYS . 5.3 tp -65.64 -38.46 82.39 Favored 'Isoleucine or valine' 0 C--N 1.391 2.387 0 O-C-N 124.262 0.976 . . . . 0.0 112.084 -177.874 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.0 tp . . . . . 0 C--N 1.386 2.184 0 O-C-N 124.823 1.327 . . . . 0.0 109.717 179.634 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.441 ' HG3' ' O ' ' A' ' 4' ' ' LYS . 95.8 mtt180 . . . . . 0 N--CA 1.494 1.759 0 CA-C-O 117.829 -1.081 . . . . 0.0 113.816 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.7 tp -70.5 -26.71 63.73 Favored 'General case' 0 C--N 1.381 1.978 0 O-C-N 125.206 1.566 . . . . 0.0 110.278 179.835 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 8.0 tt . . . . . 0 C--N 1.381 1.964 0 O-C-N 125.181 1.551 . . . . 0.0 112.778 -179.011 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 76.7 tttt . . . . . 0 N--CA 1.481 1.113 0 N-CA-C 112.811 0.671 . . . . 0.0 112.811 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 44.3 t-80 -71.89 -28.72 63.7 Favored 'General case' 0 C--N 1.39 2.354 0 C-N-CA 124.116 0.966 . . . . 0.0 111.76 -177.401 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.406 ' O ' ' HG3' ' A' ' 8' ' ' ARG . 92.9 mttt -65.91 -53.43 39.54 Favored 'General case' 0 C--N 1.385 2.133 0 O-C-N 124.943 1.402 . . . . 0.0 112.028 177.918 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 6.1 pt -66.49 -31.79 55.17 Favored 'Isoleucine or valine' 0 C--N 1.399 2.739 0 CA-C-O 116.966 -1.492 . . . . 0.0 113.213 -177.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.4 tp . . . . . 0 C--N 1.403 2.926 0 O-C-N 124.498 1.123 . . . . 0.0 110.05 177.922 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.406 ' HG3' ' O ' ' A' ' 4' ' ' LYS . 97.2 mtt180 . . . . . 0 N--CA 1.5 2.053 0 N-CA-C 113.799 1.037 . . . . 0.0 113.799 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.7 tp -71.56 -29.21 64.47 Favored 'General case' 0 C--N 1.381 1.968 0 O-C-N 124.921 1.388 . . . . 0.0 110.89 -179.223 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.379 1.883 0 O-C-N 125.132 1.52 . . . . 0.0 112.08 -178.824 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 78.3 tttt . . . . . 0 C--O 1.251 1.174 0 N-CA-C 112.263 0.468 . . . . 0.0 112.263 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 32.5 t-80 -71.93 -30.8 65.71 Favored 'General case' 0 C--N 1.388 2.275 0 O-C-N 124.517 1.136 . . . . 0.0 110.413 -177.865 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 94.5 mttt -66.92 -45.62 77.33 Favored 'General case' 0 C--N 1.378 1.843 0 O-C-N 125.111 1.507 . . . . 0.0 112.519 177.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 4.7 tp -65.94 -37.92 80.93 Favored 'Isoleucine or valine' 0 C--N 1.397 2.65 0 C-N-CA 123.644 0.778 . . . . 0.0 111.228 -177.575 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.3 tp . . . . . 0 C--N 1.385 2.141 0 O-C-N 124.98 1.425 . . . . 0.0 111.725 179.512 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 96.7 mtt180 . . . . . 0 N--CA 1.506 2.343 0 N-CA-C 114.608 1.336 . . . . 0.0 114.608 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 5.9 tp -71.48 -35.13 70.72 Favored 'General case' 0 C--N 1.384 2.099 0 O-C-N 124.866 1.354 . . . . 0.0 112.601 -178.194 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 13.6 tp . . . . . 0 C--N 1.382 1.997 0 O-C-N 124.753 1.283 . . . . 0.0 112.757 -177.451 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.903 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . 0.634 ' OE1' ' HD2' ' A' ' 4' ' ' LYS . 3.5 tp10 -71.74 -1.05 12.54 Favored 'General case' 0 C--N 1.375 1.681 0 O-C-N 125.241 1.588 . . . . 0.0 112.525 . . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 75.7 tttt -74.92 -35.54 62.19 Favored 'General case' 0 C--N 1.384 2.073 0 O-C-N 124.767 1.292 . . . . 0.0 112.698 -178.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 24.1 t-80 -71.81 -33.07 68.23 Favored 'General case' 0 C--N 1.395 2.562 0 O-C-N 124.313 1.008 . . . . 0.0 111.338 -177.48 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.634 ' HD2' ' OE1' ' A' ' 1' ' ' GLU . 64.9 mttm -66.4 -45.04 81.36 Favored 'General case' 0 C--N 1.387 2.22 0 O-C-N 124.753 1.283 . . . . 0.0 112.672 177.935 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 4.8 tp -66.04 -39.48 84.62 Favored 'Isoleucine or valine' 0 C--N 1.39 2.333 0 O-C-N 124.173 0.921 . . . . 0.0 112.028 -178.231 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 10.8 tp -64.47 -48.11 76.47 Favored 'General case' 0 C--N 1.394 2.529 0 O-C-N 124.434 1.084 . . . . 0.0 110.979 178.684 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' MK8 . . . . . 0.475 ' HD ' ' C ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.409 ' O ' ' HB2' ' A' ' 12' ' ' ASP . 97.7 mtt180 -76.22 -33.56 59.23 Favored 'General case' 0 C--N 1.399 2.742 0 N-CA-C 114.024 1.12 . . . . 0.0 114.024 -174.756 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.6 tp -70.06 -33.83 72.43 Favored 'General case' 0 C--N 1.386 2.164 0 O-C-N 124.79 1.306 . . . . 0.0 110.091 -178.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.425 ' C ' ' H ' ' A' ' 12' ' ' ASP . 11.2 tp -76.51 -74.16 0.25 Allowed 'General case' 0 C--N 1.378 1.844 0 O-C-N 125.419 1.699 . . . . 0.0 113.553 -178.827 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' MK8 . . . . . 0.442 ' HGA' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . 0.425 ' H ' ' C ' ' A' ' 10' ' ' LEU . 38.5 t70 -67.19 -36.1 81.04 Favored 'General case' 0 C--N 1.39 2.33 0 O-C-N 124.246 0.966 . . . . 0.0 110.171 178.868 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 48.1 t -73.17 -40.96 64.4 Favored 'General case' 0 C--N 1.388 2.254 0 O-C-N 125.19 1.556 . . . . 0.0 110.715 179.593 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.224 0 CA-C-N 116.537 -0.302 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.912 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . 0.625 ' OE1' ' HD2' ' A' ' 4' ' ' LYS . 2.9 tp10 -71.55 -3.01 18.94 Favored 'General case' 0 C--N 1.38 1.903 0 O-C-N 125.009 1.443 . . . . 0.0 112.826 . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.45 ' O ' HG21 ' A' ' 5' ' ' ILE . 53.8 tttm -74.36 -33.14 63.02 Favored 'General case' 0 C--N 1.383 2.033 0 O-C-N 124.669 1.231 . . . . 0.0 112.945 -178.509 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 35.4 t-80 -72.15 -32.08 66.56 Favored 'General case' 0 C--N 1.388 2.269 0 O-C-N 124.368 1.043 . . . . 0.0 111.006 -177.892 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.625 ' HD2' ' OE1' ' A' ' 1' ' ' GLU . 91.8 mttt -67.55 -46.01 74.0 Favored 'General case' 0 C--N 1.379 1.857 0 O-C-N 125.227 1.579 . . . . 0.0 112.794 177.678 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.45 HG21 ' O ' ' A' ' 2' ' ' LYS . 5.3 tp -66.22 -38.26 81.53 Favored 'Isoleucine or valine' 0 C--N 1.392 2.432 0 O-C-N 124.173 0.92 . . . . 0.0 111.986 -178.016 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.1 tp -64.7 -54.04 37.8 Favored 'General case' 0 C--N 1.388 2.278 0 O-C-N 124.522 1.139 . . . . 0.0 110.429 179.199 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' MK8 . . . . . 0.615 ' O ' ' HGA' ' A' ' 11' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.429 ' HG3' ' O ' ' A' ' 4' ' ' LYS . 97.5 mtt180 -75.55 -34.9 60.77 Favored 'General case' 0 C--N 1.398 2.684 0 N-CA-C 114.338 1.236 . . . . 0.0 114.338 -174.413 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 11.6 tp -70.7 -27.59 64.11 Favored 'General case' 0 C--N 1.386 2.162 0 O-C-N 125.169 1.543 . . . . 0.0 109.507 179.715 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 9.8 tp -75.61 -62.12 1.68 Allowed 'General case' 0 C--N 1.374 1.645 0 O-C-N 125.416 1.697 . . . . 0.0 112.601 -179.212 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' MK8 . . . . . 0.615 ' HGA' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -66.96 -46.49 74.51 Favored 'General case' 0 C--N 1.382 1.984 0 C-N-CA 124.637 1.175 . . . . 0.0 111.495 -177.517 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 50.5 m -73.26 -41.27 63.85 Favored 'General case' 0 C--N 1.38 1.893 0 O-C-N 125.38 1.675 . . . . 0.0 111.177 -179.815 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.335 -0.05 0 CA-C-N 116.026 -0.534 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.963 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . 0.48 ' O ' HG22 ' A' ' 5' ' ' ILE . 9.2 mp0 -72.01 68.68 0.69 Allowed 'General case' 0 C--N 1.385 2.121 0 O-C-N 124.903 1.377 . . . . 0.0 110.382 . . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 78.6 tttt -74.79 -58.6 3.18 Favored 'General case' 0 C--N 1.382 1.988 0 CA-C-N 113.803 -1.544 . . . . 0.0 111.96 -178.215 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 20.8 p-80 -72.07 -28.07 63.09 Favored 'General case' 0 C--N 1.394 2.528 0 O-C-N 124.562 1.163 . . . . 0.0 112.633 -177.639 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 66.3 mttm -67.41 -46.84 72.04 Favored 'General case' 0 C--N 1.386 2.157 0 O-C-N 124.83 1.331 . . . . 0.0 111.815 176.81 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.48 HG22 ' O ' ' A' ' 1' ' ' GLU . 4.9 tp -66.58 -37.9 80.53 Favored 'Isoleucine or valine' 0 C--N 1.399 2.727 0 O-C-N 124.204 0.94 . . . . 0.0 111.867 -177.412 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.2 tp -64.87 -51.84 59.8 Favored 'General case' 0 C--N 1.387 2.232 0 O-C-N 124.619 1.199 . . . . 0.0 110.997 178.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' MK8 . . . . . 0.634 ' O ' ' HDA' ' A' ' 11' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.464 ' HA ' ' CD ' ' A' ' 11' ' ' MK8 . 98.9 mtt180 -75.8 -36.5 59.73 Favored 'General case' 0 C--N 1.403 2.893 0 N-CA-C 114.856 1.428 . . . . 0.0 114.856 -176.086 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 7.6 tp -70.73 -30.46 67.0 Favored 'General case' 0 C--N 1.386 2.188 0 O-C-N 125.026 1.454 . . . . 0.0 110.278 -179.76 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 10.7 tp -77.01 -63.2 1.42 Allowed 'General case' 0 C--N 1.376 1.747 0 O-C-N 125.138 1.524 . . . . 0.0 113.042 -179.596 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' MK8 . . . . . 0.634 ' HDA' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 38.6 t70 -66.6 -45.16 80.11 Favored 'General case' 0 C--N 1.385 2.113 0 C-N-CA 124.511 1.124 . . . . 0.0 110.85 -179.094 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 40.0 m -73.69 -45.43 52.49 Favored 'General case' 0 C--N 1.373 1.591 0 O-C-N 125.458 1.724 . . . . 0.0 110.482 -179.794 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.336 -0.007 0 CA-C-N 116.548 -0.296 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.93 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 13.0 tp10 -71.44 -1.06 11.88 Favored 'General case' 0 C--N 1.373 1.616 0 O-C-N 125.002 1.439 . . . . 0.0 112.745 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.586 ' O ' HG23 ' A' ' 5' ' ' ILE . 49.3 tttp -74.65 -39.96 61.75 Favored 'General case' 0 C--N 1.388 2.249 0 O-C-N 124.458 1.099 . . . . 0.0 112.572 -179.229 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 42.7 t-80 -72.33 -29.82 64.18 Favored 'General case' 0 C--N 1.393 2.496 0 O-C-N 124.265 0.978 . . . . 0.0 110.432 -178.003 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -67.04 -45.84 76.24 Favored 'General case' 0 C--N 1.382 2.001 0 O-C-N 125.194 1.559 . . . . 0.0 112.395 177.546 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.586 HG23 ' O ' ' A' ' 2' ' ' LYS . 5.4 tp -65.29 -38.71 83.26 Favored 'Isoleucine or valine' 0 C--N 1.398 2.695 0 CA-C-O 118.343 -0.836 . . . . 0.0 111.123 -177.303 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 9.7 tp -64.95 -49.53 69.98 Favored 'General case' 0 C--N 1.386 2.155 0 O-C-N 124.488 1.117 . . . . 0.0 111.23 179.283 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' MK8 . . . . . 0.482 ' HD ' ' C ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 96.7 mtt180 -77.04 -37.21 55.25 Favored 'General case' 0 C--N 1.402 2.872 0 CA-C-O 117.486 -1.245 . . . . 0.0 114.057 -175.921 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.458 ' O ' ' HB2' ' A' ' 12' ' ' ASP . 5.7 tp -70.03 -29.61 66.7 Favored 'General case' 0 C--N 1.381 1.948 0 O-C-N 125.079 1.487 . . . . 0.0 111.142 -179.139 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 11.1 tp -75.15 -57.0 4.17 Favored 'General case' 0 C--N 1.376 1.739 0 O-C-N 125.206 1.566 . . . . 0.0 112.18 -178.333 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' MK8 . . . . . 0.443 ' HG ' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . 0.458 ' HB2' ' O ' ' A' ' 9' ' ' LEU . 0.4 OUTLIER -67.57 -51.2 53.32 Favored 'General case' 0 C--N 1.383 2.027 0 CA-C-N 114.923 -1.035 . . . . 0.0 111.424 -179.253 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 57.7 m -73.86 -48.19 32.89 Favored 'General case' 0 C--N 1.379 1.881 0 O-C-N 125.225 1.578 . . . . 0.0 111.147 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.386 0 CA-C-N 116.419 -0.355 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.245 0.823 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . 0.491 ' HB3' ' HB2' ' A' ' 4' ' ' LYS . 62.7 mm-40 -72.29 95.5 1.72 Allowed 'General case' 0 C--N 1.377 1.773 0 O-C-N 125.21 1.569 . . . . 0.0 110.266 . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.499 ' O ' HG23 ' A' ' 5' ' ' ILE . 49.5 tttp -74.73 -49.31 21.54 Favored 'General case' 0 C--N 1.379 1.881 0 CA-C-N 113.929 -1.487 . . . . 0.0 112.512 -178.463 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 64.2 t60 -70.85 -36.23 72.76 Favored 'General case' 0 C--N 1.381 1.966 0 CA-C-O 117.317 -1.325 . . . . 0.0 111.327 -176.847 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.491 ' HB2' ' HB3' ' A' ' 1' ' ' GLU . 91.6 mttt -66.72 -43.71 83.55 Favored 'General case' 0 C--N 1.385 2.118 0 O-C-N 125.129 1.518 . . . . 0.0 112.48 179.133 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.499 HG23 ' O ' ' A' ' 2' ' ' LYS . 4.3 tp -65.88 -38.44 82.18 Favored 'Isoleucine or valine' 0 C--N 1.389 2.294 0 O-C-N 124.492 1.12 . . . . 0.0 111.216 -178.305 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.4 tp -64.02 -50.72 67.38 Favored 'General case' 0 C--N 1.384 2.08 0 O-C-N 124.603 1.189 . . . . 0.0 110.795 179.408 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' MK8 . . . . . 0.653 ' O ' ' HG ' ' A' ' 11' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 93.3 mtt-85 -74.37 -32.5 62.77 Favored 'General case' 0 C--N 1.405 2.993 0 CA-C-O 117.53 -1.224 . . . . 0.0 113.09 -175.014 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.486 HD13 ' O ' ' A' ' 9' ' ' LEU . 2.3 tm? -70.34 -34.92 73.23 Favored 'General case' 0 C--N 1.38 1.907 0 O-C-N 125.27 1.606 . . . . 0.0 108.615 178.19 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.413 ' C ' ' H ' ' A' ' 12' ' ' ASP . 10.8 tp -77.35 -68.91 0.57 Allowed 'General case' 0 C--N 1.382 1.992 0 O-C-N 124.892 1.37 . . . . 0.0 113.625 -179.574 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' MK8 . . . . . 0.653 ' HG ' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . 0.413 ' H ' ' C ' ' A' ' 10' ' ' LEU . 38.6 t70 -67.22 -36.11 81.0 Favored 'General case' 0 C--N 1.385 2.113 0 C-N-CA 124.34 1.056 . . . . 0.0 109.718 -179.619 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' SER . . . . . 0.407 ' HG ' ' N ' ' A' ' 14' ' ' NH2 . 62.5 p -73.62 -44.61 56.57 Favored 'General case' 0 C--N 1.377 1.762 0 O-C-N 125.59 1.806 . . . . 0.0 111.024 179.902 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . 0.407 ' N ' ' HG ' ' A' ' 13' ' ' SER . . . . . . . . 0 C--N 1.326 -0.435 0 O-C-N 121.497 -0.752 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.243 0.757 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . 0.498 ' HB3' ' HB2' ' A' ' 4' ' ' LYS . 4.5 mm-40 -72.51 92.84 1.51 Allowed 'General case' 0 C--N 1.383 2.053 0 O-C-N 125.251 1.594 . . . . 0.0 110.375 . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.404 ' O ' HG22 ' A' ' 5' ' ' ILE . 76.7 tttt -75.53 -51.3 13.26 Favored 'General case' 0 C--N 1.383 2.032 0 CA-C-N 113.859 -1.519 . . . . 0.0 113.264 -178.231 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 42.9 t60 -71.71 -34.35 69.51 Favored 'General case' 0 C--N 1.389 2.284 0 CA-C-O 117.3 -1.334 . . . . 0.0 111.604 -177.401 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.498 ' HB2' ' HB3' ' A' ' 1' ' ' GLU . 88.3 mttt -66.66 -44.94 80.51 Favored 'General case' 0 C--N 1.385 2.137 0 O-C-N 125.232 1.582 . . . . 0.0 112.313 177.794 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.454 HG23 ' O ' ' A' ' 1' ' ' GLU . 4.3 tp -65.93 -39.3 84.25 Favored 'Isoleucine or valine' 0 C--N 1.392 2.431 0 O-C-N 124.07 0.856 . . . . 0.0 111.824 -178.27 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.5 tm? -64.45 -49.57 70.93 Favored 'General case' 0 C--N 1.379 1.891 0 O-C-N 124.685 1.241 . . . . 0.0 111.341 179.272 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' MK8 . . . . . 0.431 ' O ' ' HG ' ' A' ' 11' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 98.0 mtt180 -76.62 -35.46 58.04 Favored 'General case' 0 C--N 1.394 2.517 0 CA-C-O 117.649 -1.167 . . . . 0.0 114.042 -174.925 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 10.4 tp -71.13 -31.72 68.09 Favored 'General case' 0 C--N 1.379 1.872 0 O-C-N 125.293 1.62 . . . . 0.0 110.912 179.92 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 7.0 tt -77.04 -62.36 1.68 Allowed 'General case' 0 C--N 1.387 2.239 0 O-C-N 124.562 1.164 . . . . 0.0 112.764 -179.677 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' MK8 . . . . . 0.431 ' HG ' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 38.7 t70 -67.35 -42.3 83.72 Favored 'General case' 0 C--N 1.389 2.285 0 C-N-CA 123.921 0.889 . . . . 0.0 110.741 -179.196 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 47.6 t -74.79 -50.5 17.04 Favored 'General case' 0 C--N 1.381 1.971 0 O-C-N 125.27 1.606 . . . . 0.0 110.914 -179.791 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.322 -0.6 0 CA-C-N 116.174 -0.466 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.237 0.404 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 5.1 tm-20 -71.3 -19.66 62.3 Favored 'General case' 0 C--N 1.375 1.713 0 O-C-N 124.994 1.434 . . . . 0.0 113.771 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.2 ptmm? -72.55 -12.08 60.92 Favored 'General case' 0 C--N 1.39 2.337 0 O-C-N 124.668 1.23 . . . . 0.0 113.392 -178.351 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 29.5 t-80 -73.46 -37.06 65.94 Favored 'General case' 0 C--N 1.387 2.199 0 C-N-CA 123.889 0.876 . . . . 0.0 110.904 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 99.6 mttt -66.49 -40.09 89.08 Favored 'General case' 0 C--N 1.379 1.889 0 O-C-N 124.864 1.352 . . . . 0.0 111.579 178.272 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 8.4 mm -66.31 -42.4 90.68 Favored 'Isoleucine or valine' 0 C--N 1.39 2.334 0 O-C-N 124.266 0.979 . . . . 0.0 110.851 -178.846 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.3 tt -64.31 -46.66 82.61 Favored 'General case' 0 C--N 1.38 1.926 0 O-C-N 124.802 1.314 . . . . 0.0 111.295 -179.445 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' MK8 . . . . . 0.551 ' HDA' HB1A ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.3 mtt180 -76.25 -32.27 58.78 Favored 'General case' 0 C--N 1.405 2.993 0 N-CA-C 115.204 1.557 . . . . 0.0 115.204 -173.752 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.4 tp -71.58 -34.14 69.66 Favored 'General case' 0 C--N 1.378 1.826 0 O-C-N 125.357 1.661 . . . . 0.0 109.506 179.364 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.427 ' C ' ' H ' ' A' ' 12' ' ' ASP . 0.2 OUTLIER -77.26 -67.53 0.71 Allowed 'General case' 0 C--N 1.379 1.889 0 O-C-N 125.17 1.544 . . . . 0.0 112.914 -179.71 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' MK8 . . . . . 0.524 ' HDA' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . 0.427 ' H ' ' C ' ' A' ' 10' ' ' LEU . 9.2 t70 -66.5 -44.66 81.98 Favored 'General case' 0 C--N 1.386 2.156 0 C-N-CA 124.355 1.062 . . . . 0.0 111.263 -179.634 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 47.7 t -73.6 -50.61 20.31 Favored 'General case' 0 C--N 1.374 1.632 0 O-C-N 125.185 1.553 . . . . 0.0 110.985 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.411 0 CA-C-N 116.401 -0.363 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.243 0.762 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 4.3 tm-20 -71.63 -1.35 13.34 Favored 'General case' 0 C--N 1.374 1.642 0 O-C-N 124.798 1.311 . . . . 0.0 112.164 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.447 ' O ' HG22 ' A' ' 5' ' ' ILE . 52.6 tttm -74.43 -43.68 55.2 Favored 'General case' 0 C--N 1.385 2.14 0 O-C-N 124.899 1.374 . . . . 0.0 112.656 -178.803 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 61.5 t60 -72.01 -31.06 65.85 Favored 'General case' 0 C--N 1.38 1.913 0 O-C-N 124.557 1.161 . . . . 0.0 110.765 -177.593 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.441 ' O ' ' HG3' ' A' ' 8' ' ' ARG . 99.8 mttt -66.72 -47.8 71.18 Favored 'General case' 0 C--N 1.379 1.88 0 O-C-N 125.22 1.575 . . . . 0.0 112.26 178.553 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.447 HG22 ' O ' ' A' ' 2' ' ' LYS . 5.3 tp -65.64 -38.46 82.39 Favored 'Isoleucine or valine' 0 C--N 1.391 2.387 0 O-C-N 124.262 0.976 . . . . 0.0 112.084 -177.874 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.0 tp -63.82 -66.75 0.5 Allowed 'General case' 0 C--N 1.386 2.184 0 O-C-N 124.823 1.327 . . . . 0.0 109.717 179.634 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' MK8 . . . . . 0.617 ' O ' ' HGA' ' A' ' 11' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.441 ' HG3' ' O ' ' A' ' 4' ' ' LYS . 95.8 mtt180 -75.25 -37.75 60.85 Favored 'General case' 0 C--N 1.404 2.977 0 CA-C-O 117.829 -1.081 . . . . 0.0 113.816 -174.297 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.7 tp -70.5 -26.71 63.73 Favored 'General case' 0 C--N 1.381 1.978 0 O-C-N 125.206 1.566 . . . . 0.0 110.278 179.835 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 8.0 tt -76.13 -57.75 3.69 Favored 'General case' 0 C--N 1.381 1.964 0 O-C-N 125.181 1.551 . . . . 0.0 112.778 -179.011 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' MK8 . . . . . 0.617 ' HGA' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -67.77 -51.31 50.51 Favored 'General case' 0 C--N 1.375 1.697 0 CA-C-N 114.171 -1.377 . . . . 0.0 110.777 -178.553 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 42.3 m -73.5 -47.17 43.25 Favored 'General case' 0 C--N 1.382 2.005 0 O-C-N 125.392 1.682 . . . . 0.0 111.225 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.57 0 CA-C-N 116.397 -0.365 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.24 0.574 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . 0.616 ' OE1' ' HD2' ' A' ' 4' ' ' LYS . 2.5 tp10 -71.54 -4.4 26.66 Favored 'General case' 0 C--N 1.378 1.816 0 O-C-N 124.954 1.409 . . . . 0.0 112.927 . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 76.7 tttt -74.58 -36.01 63.03 Favored 'General case' 0 C--N 1.385 2.122 0 O-C-N 124.819 1.325 . . . . 0.0 112.811 -178.273 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 44.3 t-80 -71.89 -28.72 63.7 Favored 'General case' 0 C--N 1.39 2.354 0 C-N-CA 124.116 0.966 . . . . 0.0 111.76 -177.401 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.616 ' HD2' ' OE1' ' A' ' 1' ' ' GLU . 92.9 mttt -65.91 -53.43 39.54 Favored 'General case' 0 C--N 1.385 2.133 0 O-C-N 124.943 1.402 . . . . 0.0 112.028 177.918 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 6.1 pt -66.49 -31.79 55.17 Favored 'Isoleucine or valine' 0 C--N 1.399 2.739 0 CA-C-O 116.966 -1.492 . . . . 0.0 113.213 -177.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.4 tp -64.8 -63.56 1.09 Allowed 'General case' 0 C--N 1.403 2.926 0 O-C-N 124.498 1.123 . . . . 0.0 110.05 177.922 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' MK8 . . . . . 0.553 HB1B ' HDA' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.406 ' HG3' ' O ' ' A' ' 4' ' ' LYS . 97.2 mtt180 -77.85 -36.47 49.88 Favored 'General case' 0 C--N 1.401 2.837 0 N-CA-C 113.799 1.037 . . . . 0.0 113.799 -175.078 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.7 tp -71.56 -29.21 64.47 Favored 'General case' 0 C--N 1.381 1.968 0 O-C-N 124.921 1.388 . . . . 0.0 110.89 -179.223 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -76.78 -62.92 1.48 Allowed 'General case' 0 C--N 1.379 1.883 0 O-C-N 125.132 1.52 . . . . 0.0 112.08 -178.824 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' MK8 . . . . . 0.424 ' HG ' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -66.62 -50.31 63.43 Favored 'General case' 0 C--N 1.382 2.019 0 C-N-CA 124.345 1.058 . . . . 0.0 111.073 -179.015 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 73.2 m -73.51 -46.83 45.49 Favored 'General case' 0 C--N 1.375 1.705 0 O-C-N 124.997 1.436 . . . . 0.0 111.302 179.747 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.328 0 CA-C-N 116.653 -0.249 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.245 0.833 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 22.7 tt0 -71.6 -0.34 10.46 Favored 'General case' 0 C--N 1.378 1.834 0 O-C-N 125.32 1.638 . . . . 0.0 112.984 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 78.3 tttt -74.7 -42.23 58.75 Favored 'General case' 0 C--N 1.383 2.057 0 O-C-N 124.637 1.21 . . . . 0.0 112.263 -178.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 32.5 t-80 -71.93 -30.8 65.71 Favored 'General case' 0 C--N 1.388 2.275 0 O-C-N 124.517 1.136 . . . . 0.0 110.413 -177.865 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 94.5 mttt -66.92 -45.62 77.33 Favored 'General case' 0 C--N 1.378 1.843 0 O-C-N 125.111 1.507 . . . . 0.0 112.519 177.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 4.7 tp -65.94 -37.92 80.93 Favored 'Isoleucine or valine' 0 C--N 1.397 2.65 0 C-N-CA 123.644 0.778 . . . . 0.0 111.228 -177.575 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.3 tp -65.18 -49.2 70.71 Favored 'General case' 0 C--N 1.385 2.141 0 O-C-N 124.98 1.425 . . . . 0.0 111.725 179.512 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' MK8 . . . . . 0.639 ' O ' ' HG ' ' A' ' 11' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 96.7 mtt180 -78.77 -39.7 35.28 Favored 'General case' 0 C--N 1.397 2.631 0 N-CA-C 114.608 1.336 . . . . 0.0 114.608 -176.461 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 5.9 tp -71.48 -35.13 70.72 Favored 'General case' 0 C--N 1.384 2.099 0 O-C-N 124.866 1.354 . . . . 0.0 112.601 -178.194 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.421 ' C ' ' H ' ' A' ' 12' ' ' ASP . 13.6 tp -76.1 -67.11 0.71 Allowed 'General case' 0 C--N 1.382 1.997 0 O-C-N 124.753 1.283 . . . . 0.0 112.757 -177.451 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' MK8 . . . . . 0.639 ' HG ' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . 0.421 ' H ' ' C ' ' A' ' 10' ' ' LEU . 9.9 t0 -66.66 -40.98 88.89 Favored 'General case' 0 C--N 1.384 2.07 0 O-C-N 124.544 1.152 . . . . 0.0 111.172 -179.345 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 68.3 m -72.88 -43.69 62.21 Favored 'General case' 0 C--N 1.386 2.165 0 O-C-N 125.548 1.78 . . . . 0.0 110.272 -179.792 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 122.339 -0.226 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 75.7 tttt . . . . . 0 N--CA 1.484 1.252 0 N-CA-C 112.698 0.629 . . . . 0.0 112.698 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 24.1 t-80 -71.81 -33.07 68.23 Favored 'General case' 0 C--N 1.395 2.562 0 O-C-N 124.313 1.008 . . . . 0.0 111.338 -177.48 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 64.9 mttm -66.4 -45.04 81.36 Favored 'General case' 0 C--N 1.387 2.22 0 O-C-N 124.753 1.283 . . . . 0.0 112.672 177.935 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 4.8 tp -66.04 -39.48 84.62 Favored 'Isoleucine or valine' 0 C--N 1.39 2.333 0 O-C-N 124.173 0.921 . . . . 0.0 112.028 -178.231 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 10.8 tp . . . . . 0 C--N 1.394 2.529 0 O-C-N 124.434 1.084 . . . . 0.0 110.979 178.684 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 97.7 mtt180 . . . . . 0 N--CA 1.501 2.082 0 N-CA-C 114.024 1.12 . . . . 0.0 114.024 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.6 tp -70.06 -33.83 72.43 Favored 'General case' 0 C--N 1.386 2.164 0 O-C-N 124.79 1.306 . . . . 0.0 110.091 -178.946 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 11.2 tp . . . . . 0 C--N 1.378 1.844 0 O-C-N 125.419 1.699 . . . . 0.0 113.553 -178.827 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 53.8 tttm . . . . . 0 N--CA 1.485 1.319 0 N-CA-C 112.945 0.72 . . . . 0.0 112.945 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 35.4 t-80 -72.15 -32.08 66.56 Favored 'General case' 0 C--N 1.388 2.269 0 O-C-N 124.368 1.043 . . . . 0.0 111.006 -177.892 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.429 ' O ' ' HG3' ' A' ' 8' ' ' ARG . 91.8 mttt -67.55 -46.01 74.0 Favored 'General case' 0 C--N 1.379 1.857 0 O-C-N 125.227 1.579 . . . . 0.0 112.794 177.678 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 5.3 tp -66.22 -38.26 81.53 Favored 'Isoleucine or valine' 0 C--N 1.392 2.432 0 O-C-N 124.173 0.92 . . . . 0.0 111.986 -178.016 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.1 tp . . . . . 0 C--N 1.388 2.278 0 O-C-N 124.522 1.139 . . . . 0.0 110.429 179.199 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.429 ' HG3' ' O ' ' A' ' 4' ' ' LYS . 97.5 mtt180 . . . . . 0 N--CA 1.503 2.216 0 N-CA-C 114.338 1.236 . . . . 0.0 114.338 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 11.6 tp -70.7 -27.59 64.11 Favored 'General case' 0 C--N 1.386 2.162 0 O-C-N 125.169 1.543 . . . . 0.0 109.507 179.715 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 9.8 tp . . . . . 0 C--N 1.374 1.645 0 O-C-N 125.416 1.697 . . . . 0.0 112.601 -179.212 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 78.6 tttt . . . . . 0 C--O 1.252 1.202 0 CA-C-O 119.298 -0.382 . . . . 0.0 111.96 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 20.8 p-80 -72.07 -28.07 63.09 Favored 'General case' 0 C--N 1.394 2.528 0 O-C-N 124.562 1.163 . . . . 0.0 112.633 -177.639 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 66.3 mttm -67.41 -46.84 72.04 Favored 'General case' 0 C--N 1.386 2.157 0 O-C-N 124.83 1.331 . . . . 0.0 111.815 176.81 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 4.9 tp -66.58 -37.9 80.53 Favored 'Isoleucine or valine' 0 C--N 1.399 2.727 0 O-C-N 124.204 0.94 . . . . 0.0 111.867 -177.412 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.2 tp . . . . . 0 C--N 1.387 2.232 0 O-C-N 124.619 1.199 . . . . 0.0 110.997 178.994 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 . . . . . 0 N--CA 1.498 1.973 0 N-CA-C 114.856 1.428 . . . . 0.0 114.856 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 7.6 tp -70.73 -30.46 67.0 Favored 'General case' 0 C--N 1.386 2.188 0 O-C-N 125.026 1.454 . . . . 0.0 110.278 -179.76 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 10.7 tp . . . . . 0 C--N 1.376 1.747 0 O-C-N 125.138 1.524 . . . . 0.0 113.042 -179.596 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.408 ' O ' HG22 ' A' ' 5' ' ' ILE . 49.3 tttp . . . . . 0 C--O 1.253 1.277 0 N-CA-C 112.572 0.582 . . . . 0.0 112.572 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 42.7 t-80 -72.33 -29.82 64.18 Favored 'General case' 0 C--N 1.393 2.496 0 O-C-N 124.265 0.978 . . . . 0.0 110.432 -178.003 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -67.04 -45.84 76.24 Favored 'General case' 0 C--N 1.382 2.001 0 O-C-N 125.194 1.559 . . . . 0.0 112.395 177.546 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' ILE . . . . . 0.408 HG22 ' O ' ' A' ' 2' ' ' LYS . 5.4 tp -65.29 -38.71 83.26 Favored 'Isoleucine or valine' 0 C--N 1.398 2.695 0 CA-C-O 118.343 -0.836 . . . . 0.0 111.123 -177.303 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 9.7 tp . . . . . 0 C--N 1.386 2.155 0 O-C-N 124.488 1.117 . . . . 0.0 111.23 179.283 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 96.7 mtt180 . . . . . 0 N--CA 1.5 2.056 0 CA-C-O 117.486 -1.245 . . . . 0.0 114.057 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 5.7 tp -70.03 -29.61 66.7 Favored 'General case' 0 C--N 1.381 1.948 0 O-C-N 125.079 1.487 . . . . 0.0 111.142 -179.139 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 11.1 tp . . . . . 0 C--N 1.376 1.739 0 O-C-N 125.206 1.566 . . . . 0.0 112.18 -178.333 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 49.5 tttp . . . . . 0 N--CA 1.484 1.27 0 N-CA-C 112.512 0.56 . . . . 0.0 112.512 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 64.2 t60 -70.85 -36.23 72.76 Favored 'General case' 0 C--N 1.381 1.966 0 CA-C-O 117.317 -1.325 . . . . 0.0 111.327 -176.847 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 91.6 mttt -66.72 -43.71 83.55 Favored 'General case' 0 C--N 1.385 2.118 0 O-C-N 125.129 1.518 . . . . 0.0 112.48 179.133 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 4.3 tp -65.88 -38.44 82.18 Favored 'Isoleucine or valine' 0 C--N 1.389 2.294 0 O-C-N 124.492 1.12 . . . . 0.0 111.216 -178.305 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.4 tp . . . . . 0 C--N 1.384 2.08 0 O-C-N 124.603 1.189 . . . . 0.0 110.795 179.408 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 93.3 mtt-85 . . . . . 0 N--CA 1.502 2.147 0 CA-C-O 117.53 -1.224 . . . . 0.0 113.09 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.452 HD13 ' O ' ' A' ' 9' ' ' LEU . 2.3 tm? -70.34 -34.92 73.23 Favored 'General case' 0 C--N 1.38 1.907 0 O-C-N 125.27 1.606 . . . . 0.0 108.615 178.19 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 10.8 tp . . . . . 0 C--N 1.382 1.992 0 O-C-N 124.892 1.37 . . . . 0.0 113.625 -179.574 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 76.7 tttt . . . . . 0 N--CA 1.485 1.287 0 N-CA-C 113.264 0.838 . . . . 0.0 113.264 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 42.9 t60 -71.71 -34.35 69.51 Favored 'General case' 0 C--N 1.389 2.284 0 CA-C-O 117.3 -1.334 . . . . 0.0 111.604 -177.401 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 88.3 mttt -66.66 -44.94 80.51 Favored 'General case' 0 C--N 1.385 2.137 0 O-C-N 125.232 1.582 . . . . 0.0 112.313 177.794 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 4.3 tp -65.93 -39.3 84.25 Favored 'Isoleucine or valine' 0 C--N 1.392 2.431 0 O-C-N 124.07 0.856 . . . . 0.0 111.824 -178.27 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.5 tm? . . . . . 0 C--N 1.379 1.891 0 O-C-N 124.685 1.241 . . . . 0.0 111.341 179.272 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 98.0 mtt180 . . . . . 0 N--CA 1.501 2.078 0 CA-C-O 117.649 -1.167 . . . . 0.0 114.042 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 10.4 tp -71.13 -31.72 68.09 Favored 'General case' 0 C--N 1.379 1.872 0 O-C-N 125.293 1.62 . . . . 0.0 110.912 179.92 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 7.0 tt . . . . . 0 C--N 1.387 2.239 0 O-C-N 124.562 1.164 . . . . 0.0 112.764 -179.677 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.2 ptmm? . . . . . 0 N--CA 1.485 1.324 0 N-CA-C 113.392 0.886 . . . . 0.0 113.392 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 29.5 t-80 -73.46 -37.06 65.94 Favored 'General case' 0 C--N 1.387 2.199 0 C-N-CA 123.889 0.876 . . . . 0.0 110.904 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 99.6 mttt -66.49 -40.09 89.08 Favored 'General case' 0 C--N 1.379 1.889 0 O-C-N 124.864 1.352 . . . . 0.0 111.579 178.272 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 8.4 mm -66.31 -42.4 90.68 Favored 'Isoleucine or valine' 0 C--N 1.39 2.334 0 O-C-N 124.266 0.979 . . . . 0.0 110.851 -178.846 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.3 tt . . . . . 0 C--N 1.38 1.926 0 O-C-N 124.802 1.314 . . . . 0.0 111.295 -179.445 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.3 mtt180 . . . . . 0 N--CA 1.503 2.221 0 N-CA-C 115.204 1.557 . . . . 0.0 115.204 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.4 tp -71.58 -34.14 69.66 Favored 'General case' 0 C--N 1.378 1.826 0 O-C-N 125.357 1.661 . . . . 0.0 109.506 179.364 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.379 1.889 0 O-C-N 125.17 1.544 . . . . 0.0 112.914 -179.71 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 52.6 tttm . . . . . 0 C--O 1.252 1.2 0 N-CA-C 112.656 0.613 . . . . 0.0 112.656 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 61.5 t60 -72.01 -31.06 65.85 Favored 'General case' 0 C--N 1.38 1.913 0 O-C-N 124.557 1.161 . . . . 0.0 110.765 -177.593 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.437 ' O ' ' HG3' ' A' ' 8' ' ' ARG . 99.8 mttt -66.72 -47.8 71.18 Favored 'General case' 0 C--N 1.379 1.88 0 O-C-N 125.22 1.575 . . . . 0.0 112.26 178.553 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 5.3 tp -65.64 -38.46 82.39 Favored 'Isoleucine or valine' 0 C--N 1.391 2.387 0 O-C-N 124.262 0.976 . . . . 0.0 112.084 -177.874 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.0 tp . . . . . 0 C--N 1.386 2.184 0 O-C-N 124.823 1.327 . . . . 0.0 109.717 179.634 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.437 ' HG3' ' O ' ' A' ' 4' ' ' LYS . 95.8 mtt180 . . . . . 0 N--CA 1.494 1.759 0 CA-C-O 117.829 -1.081 . . . . 0.0 113.816 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.7 tp -70.5 -26.71 63.73 Favored 'General case' 0 C--N 1.381 1.978 0 O-C-N 125.206 1.566 . . . . 0.0 110.278 179.835 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 8.0 tt . . . . . 0 C--N 1.381 1.964 0 O-C-N 125.181 1.551 . . . . 0.0 112.778 -179.011 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 76.7 tttt . . . . . 0 N--CA 1.481 1.113 0 N-CA-C 112.811 0.671 . . . . 0.0 112.811 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 44.3 t-80 -71.89 -28.72 63.7 Favored 'General case' 0 C--N 1.39 2.354 0 C-N-CA 124.116 0.966 . . . . 0.0 111.76 -177.401 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.405 ' O ' ' HG3' ' A' ' 8' ' ' ARG . 92.9 mttt -65.91 -53.43 39.54 Favored 'General case' 0 C--N 1.385 2.133 0 O-C-N 124.943 1.402 . . . . 0.0 112.028 177.918 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 6.1 pt -66.49 -31.79 55.17 Favored 'Isoleucine or valine' 0 C--N 1.399 2.739 0 CA-C-O 116.966 -1.492 . . . . 0.0 113.213 -177.968 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.4 tp . . . . . 0 C--N 1.403 2.926 0 O-C-N 124.498 1.123 . . . . 0.0 110.05 177.922 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.405 ' HG3' ' O ' ' A' ' 4' ' ' LYS . 97.2 mtt180 . . . . . 0 N--CA 1.5 2.053 0 N-CA-C 113.799 1.037 . . . . 0.0 113.799 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.7 tp -71.56 -29.21 64.47 Favored 'General case' 0 C--N 1.381 1.968 0 O-C-N 124.921 1.388 . . . . 0.0 110.89 -179.223 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.379 1.883 0 O-C-N 125.132 1.52 . . . . 0.0 112.08 -178.824 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 78.3 tttt . . . . . 0 C--O 1.251 1.174 0 N-CA-C 112.263 0.468 . . . . 0.0 112.263 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 32.5 t-80 -71.93 -30.8 65.71 Favored 'General case' 0 C--N 1.388 2.275 0 O-C-N 124.517 1.136 . . . . 0.0 110.413 -177.865 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 94.5 mttt -66.92 -45.62 77.33 Favored 'General case' 0 C--N 1.378 1.843 0 O-C-N 125.111 1.507 . . . . 0.0 112.519 177.953 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 4.7 tp -65.94 -37.92 80.93 Favored 'Isoleucine or valine' 0 C--N 1.397 2.65 0 C-N-CA 123.644 0.778 . . . . 0.0 111.228 -177.575 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.3 tp . . . . . 0 C--N 1.385 2.141 0 O-C-N 124.98 1.425 . . . . 0.0 111.725 179.512 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 96.7 mtt180 . . . . . 0 N--CA 1.506 2.343 0 N-CA-C 114.608 1.336 . . . . 0.0 114.608 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 5.9 tp -71.48 -35.13 70.72 Favored 'General case' 0 C--N 1.384 2.099 0 O-C-N 124.866 1.354 . . . . 0.0 112.601 -178.194 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 13.6 tp . . . . . 0 C--N 1.382 1.997 0 O-C-N 124.753 1.283 . . . . 0.0 112.757 -177.451 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.903 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLU . . . . . 0.63 ' OE1' ' HD2' ' A' ' 4' ' ' LYS . 3.5 tp10 -71.74 -1.05 12.54 Favored 'General case' 0 C--N 1.375 1.681 0 O-C-N 125.241 1.588 . . . . 0.0 112.525 . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 75.7 tttt -74.92 -35.54 62.19 Favored 'General case' 0 C--N 1.384 2.073 0 O-C-N 124.767 1.292 . . . . 0.0 112.698 -178.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 24.1 t-80 -71.81 -33.07 68.23 Favored 'General case' 0 C--N 1.395 2.562 0 O-C-N 124.313 1.008 . . . . 0.0 111.338 -177.48 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.63 ' HD2' ' OE1' ' A' ' 1' ' ' GLU . 64.9 mttm -66.4 -45.04 81.36 Favored 'General case' 0 C--N 1.387 2.22 0 O-C-N 124.753 1.283 . . . . 0.0 112.672 177.935 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 4.8 tp -66.04 -39.48 84.62 Favored 'Isoleucine or valine' 0 C--N 1.39 2.333 0 O-C-N 124.173 0.921 . . . . 0.0 112.028 -178.231 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 10.8 tp -64.47 -48.11 76.47 Favored 'General case' 0 C--N 1.394 2.529 0 O-C-N 124.434 1.084 . . . . 0.0 110.979 178.684 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' MK8 . . . . . 0.483 ' C ' ' HDA' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.428 ' O ' ' HB2' ' A' ' 12' ' ' ASP . 97.7 mtt180 -76.22 -33.56 59.23 Favored 'General case' 0 C--N 1.399 2.742 0 N-CA-C 114.024 1.12 . . . . 0.0 114.024 -174.756 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.6 tp -70.06 -33.83 72.43 Favored 'General case' 0 C--N 1.386 2.164 0 O-C-N 124.79 1.306 . . . . 0.0 110.091 -178.946 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 11.2 tp -76.51 -74.16 0.25 Allowed 'General case' 0 C--N 1.378 1.844 0 O-C-N 125.419 1.699 . . . . 0.0 113.553 -178.827 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' MK8 . . . . . 0.429 ' HGA' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ASP . . . . . 0.428 ' HB2' ' O ' ' A' ' 8' ' ' ARG . 38.5 t70 -67.19 -36.1 81.04 Favored 'General case' 0 C--N 1.39 2.33 0 O-C-N 124.246 0.966 . . . . 0.0 110.171 178.868 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 48.1 t -73.17 -40.96 64.4 Favored 'General case' 0 C--N 1.388 2.254 0 O-C-N 125.19 1.556 . . . . 0.0 110.715 179.593 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.224 0 CA-C-N 116.537 -0.302 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.912 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLU . . . . . 0.624 ' OE1' ' HD2' ' A' ' 4' ' ' LYS . 2.9 tp10 -71.55 -3.01 18.94 Favored 'General case' 0 C--N 1.38 1.903 0 O-C-N 125.009 1.443 . . . . 0.0 112.826 . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 53.8 tttm -74.36 -33.14 63.02 Favored 'General case' 0 C--N 1.383 2.033 0 O-C-N 124.669 1.231 . . . . 0.0 112.945 -178.509 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 35.4 t-80 -72.15 -32.08 66.56 Favored 'General case' 0 C--N 1.388 2.269 0 O-C-N 124.368 1.043 . . . . 0.0 111.006 -177.892 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.624 ' HD2' ' OE1' ' A' ' 1' ' ' GLU . 91.8 mttt -67.55 -46.01 74.0 Favored 'General case' 0 C--N 1.379 1.857 0 O-C-N 125.227 1.579 . . . . 0.0 112.794 177.678 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 5.3 tp -66.22 -38.26 81.53 Favored 'Isoleucine or valine' 0 C--N 1.392 2.432 0 O-C-N 124.173 0.92 . . . . 0.0 111.986 -178.016 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.1 tp -64.7 -54.04 37.8 Favored 'General case' 0 C--N 1.388 2.278 0 O-C-N 124.522 1.139 . . . . 0.0 110.429 179.199 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' MK8 . . . . . 0.618 ' O ' ' HGA' ' A' ' 11' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.429 ' HG3' ' O ' ' A' ' 4' ' ' LYS . 97.5 mtt180 -75.55 -34.9 60.77 Favored 'General case' 0 C--N 1.398 2.684 0 N-CA-C 114.338 1.236 . . . . 0.0 114.338 -174.413 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 11.6 tp -70.7 -27.59 64.11 Favored 'General case' 0 C--N 1.386 2.162 0 O-C-N 125.169 1.543 . . . . 0.0 109.507 179.715 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 9.8 tp -75.61 -62.12 1.68 Allowed 'General case' 0 C--N 1.374 1.645 0 O-C-N 125.416 1.697 . . . . 0.0 112.601 -179.212 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' MK8 . . . . . 0.618 ' HGA' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -66.96 -46.49 74.51 Favored 'General case' 0 C--N 1.382 1.984 0 C-N-CA 124.637 1.175 . . . . 0.0 111.495 -177.517 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 50.5 m -73.26 -41.27 63.85 Favored 'General case' 0 C--N 1.38 1.893 0 O-C-N 125.38 1.675 . . . . 0.0 111.177 -179.815 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.335 -0.05 0 CA-C-N 116.026 -0.534 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.963 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 9.2 mp0 -72.01 68.68 0.69 Allowed 'General case' 0 C--N 1.385 2.121 0 O-C-N 124.903 1.377 . . . . 0.0 110.382 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 78.6 tttt -74.79 -58.6 3.18 Favored 'General case' 0 C--N 1.382 1.988 0 CA-C-N 113.803 -1.544 . . . . 0.0 111.96 -178.215 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 20.8 p-80 -72.07 -28.07 63.09 Favored 'General case' 0 C--N 1.394 2.528 0 O-C-N 124.562 1.163 . . . . 0.0 112.633 -177.639 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 66.3 mttm -67.41 -46.84 72.04 Favored 'General case' 0 C--N 1.386 2.157 0 O-C-N 124.83 1.331 . . . . 0.0 111.815 176.81 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 4.9 tp -66.58 -37.9 80.53 Favored 'Isoleucine or valine' 0 C--N 1.399 2.727 0 O-C-N 124.204 0.94 . . . . 0.0 111.867 -177.412 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.2 tp -64.87 -51.84 59.8 Favored 'General case' 0 C--N 1.387 2.232 0 O-C-N 124.619 1.199 . . . . 0.0 110.997 178.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' MK8 . . . . . 0.648 ' O ' ' HD ' ' A' ' 11' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.516 ' HA ' ' HD ' ' A' ' 11' ' ' MK8 . 98.9 mtt180 -75.8 -36.5 59.73 Favored 'General case' 0 C--N 1.403 2.893 0 N-CA-C 114.856 1.428 . . . . 0.0 114.856 -176.086 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 7.6 tp -70.73 -30.46 67.0 Favored 'General case' 0 C--N 1.386 2.188 0 O-C-N 125.026 1.454 . . . . 0.0 110.278 -179.76 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 10.7 tp -77.01 -63.2 1.42 Allowed 'General case' 0 C--N 1.376 1.747 0 O-C-N 125.138 1.524 . . . . 0.0 113.042 -179.596 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' MK8 . . . . . 0.648 ' HD ' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 38.6 t70 -66.6 -45.16 80.11 Favored 'General case' 0 C--N 1.385 2.113 0 C-N-CA 124.511 1.124 . . . . 0.0 110.85 -179.094 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 40.0 m -73.69 -45.43 52.49 Favored 'General case' 0 C--N 1.373 1.591 0 O-C-N 125.458 1.724 . . . . 0.0 110.482 -179.794 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.336 -0.007 0 CA-C-N 116.548 -0.296 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.93 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 13.0 tp10 -71.44 -1.06 11.88 Favored 'General case' 0 C--N 1.373 1.616 0 O-C-N 125.002 1.439 . . . . 0.0 112.745 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.408 ' O ' HG22 ' A' ' 5' ' ' ILE . 49.3 tttp -74.65 -39.96 61.75 Favored 'General case' 0 C--N 1.388 2.249 0 O-C-N 124.458 1.099 . . . . 0.0 112.572 -179.229 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 42.7 t-80 -72.33 -29.82 64.18 Favored 'General case' 0 C--N 1.393 2.496 0 O-C-N 124.265 0.978 . . . . 0.0 110.432 -178.003 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -67.04 -45.84 76.24 Favored 'General case' 0 C--N 1.382 2.001 0 O-C-N 125.194 1.559 . . . . 0.0 112.395 177.546 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.408 HG22 ' O ' ' A' ' 2' ' ' LYS . 5.4 tp -65.29 -38.71 83.26 Favored 'Isoleucine or valine' 0 C--N 1.398 2.695 0 CA-C-O 118.343 -0.836 . . . . 0.0 111.123 -177.303 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 9.7 tp -64.95 -49.53 69.98 Favored 'General case' 0 C--N 1.386 2.155 0 O-C-N 124.488 1.117 . . . . 0.0 111.23 179.283 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' MK8 . . . . . 0.498 ' C ' ' HDA' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 96.7 mtt180 -77.04 -37.21 55.25 Favored 'General case' 0 C--N 1.402 2.872 0 CA-C-O 117.486 -1.245 . . . . 0.0 114.057 -175.921 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.481 ' O ' ' HB2' ' A' ' 12' ' ' ASP . 5.7 tp -70.03 -29.61 66.7 Favored 'General case' 0 C--N 1.381 1.948 0 O-C-N 125.079 1.487 . . . . 0.0 111.142 -179.139 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 11.1 tp -75.15 -57.0 4.17 Favored 'General case' 0 C--N 1.376 1.739 0 O-C-N 125.206 1.566 . . . . 0.0 112.18 -178.333 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' MK8 . . . . . 0.448 ' HG ' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' ASP . . . . . 0.481 ' HB2' ' O ' ' A' ' 9' ' ' LEU . 0.4 OUTLIER -67.57 -51.2 53.32 Favored 'General case' 0 C--N 1.383 2.027 0 CA-C-N 114.923 -1.035 . . . . 0.0 111.424 -179.253 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 57.7 m -73.86 -48.19 32.89 Favored 'General case' 0 C--N 1.379 1.881 0 O-C-N 125.225 1.578 . . . . 0.0 111.147 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.386 0 CA-C-N 116.419 -0.355 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.245 0.823 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLU . . . . . 0.51 ' HB3' ' HB2' ' A' ' 4' ' ' LYS . 62.7 mm-40 -72.29 95.5 1.72 Allowed 'General case' 0 C--N 1.377 1.773 0 O-C-N 125.21 1.569 . . . . 0.0 110.266 . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 49.5 tttp -74.73 -49.31 21.54 Favored 'General case' 0 C--N 1.379 1.881 0 CA-C-N 113.929 -1.487 . . . . 0.0 112.512 -178.463 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 64.2 t60 -70.85 -36.23 72.76 Favored 'General case' 0 C--N 1.381 1.966 0 CA-C-O 117.317 -1.325 . . . . 0.0 111.327 -176.847 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.51 ' HB2' ' HB3' ' A' ' 1' ' ' GLU . 91.6 mttt -66.72 -43.71 83.55 Favored 'General case' 0 C--N 1.385 2.118 0 O-C-N 125.129 1.518 . . . . 0.0 112.48 179.133 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 4.3 tp -65.88 -38.44 82.18 Favored 'Isoleucine or valine' 0 C--N 1.389 2.294 0 O-C-N 124.492 1.12 . . . . 0.0 111.216 -178.305 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.4 tp -64.02 -50.72 67.38 Favored 'General case' 0 C--N 1.384 2.08 0 O-C-N 124.603 1.189 . . . . 0.0 110.795 179.408 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' MK8 . . . . . 0.663 ' O ' ' HG ' ' A' ' 11' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 93.3 mtt-85 -74.37 -32.5 62.77 Favored 'General case' 0 C--N 1.405 2.993 0 CA-C-O 117.53 -1.224 . . . . 0.0 113.09 -175.014 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.452 HD13 ' O ' ' A' ' 9' ' ' LEU . 2.3 tm? -70.34 -34.92 73.23 Favored 'General case' 0 C--N 1.38 1.907 0 O-C-N 125.27 1.606 . . . . 0.0 108.615 178.19 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 10.8 tp -77.35 -68.91 0.57 Allowed 'General case' 0 C--N 1.382 1.992 0 O-C-N 124.892 1.37 . . . . 0.0 113.625 -179.574 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' MK8 . . . . . 0.663 ' HG ' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 38.6 t70 -67.22 -36.11 81.0 Favored 'General case' 0 C--N 1.385 2.113 0 C-N-CA 124.34 1.056 . . . . 0.0 109.718 -179.619 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 62.5 p -73.62 -44.61 56.57 Favored 'General case' 0 C--N 1.377 1.762 0 O-C-N 125.59 1.806 . . . . 0.0 111.024 179.902 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.435 0 O-C-N 121.497 -0.752 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.243 0.757 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLU . . . . . 0.517 ' HB3' ' HB2' ' A' ' 4' ' ' LYS . 4.5 mm-40 -72.51 92.84 1.51 Allowed 'General case' 0 C--N 1.383 2.053 0 O-C-N 125.251 1.594 . . . . 0.0 110.375 . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 76.7 tttt -75.53 -51.3 13.26 Favored 'General case' 0 C--N 1.383 2.032 0 CA-C-N 113.859 -1.519 . . . . 0.0 113.264 -178.231 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 42.9 t60 -71.71 -34.35 69.51 Favored 'General case' 0 C--N 1.389 2.284 0 CA-C-O 117.3 -1.334 . . . . 0.0 111.604 -177.401 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.517 ' HB2' ' HB3' ' A' ' 1' ' ' GLU . 88.3 mttt -66.66 -44.94 80.51 Favored 'General case' 0 C--N 1.385 2.137 0 O-C-N 125.232 1.582 . . . . 0.0 112.313 177.794 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 4.3 tp -65.93 -39.3 84.25 Favored 'Isoleucine or valine' 0 C--N 1.392 2.431 0 O-C-N 124.07 0.856 . . . . 0.0 111.824 -178.27 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.5 tm? -64.45 -49.57 70.93 Favored 'General case' 0 C--N 1.379 1.891 0 O-C-N 124.685 1.241 . . . . 0.0 111.341 179.272 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' MK8 . . . . . 0.66 ' HD ' HB1B ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 98.0 mtt180 -76.62 -35.46 58.04 Favored 'General case' 0 C--N 1.394 2.517 0 CA-C-O 117.649 -1.167 . . . . 0.0 114.042 -174.925 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 10.4 tp -71.13 -31.72 68.09 Favored 'General case' 0 C--N 1.379 1.872 0 O-C-N 125.293 1.62 . . . . 0.0 110.912 179.92 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 7.0 tt -77.04 -62.36 1.68 Allowed 'General case' 0 C--N 1.387 2.239 0 O-C-N 124.562 1.164 . . . . 0.0 112.764 -179.677 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' MK8 . . . . . 0.422 ' HG ' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 38.7 t70 -67.35 -42.3 83.72 Favored 'General case' 0 C--N 1.389 2.285 0 C-N-CA 123.921 0.889 . . . . 0.0 110.741 -179.196 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 47.6 t -74.79 -50.5 17.04 Favored 'General case' 0 C--N 1.381 1.971 0 O-C-N 125.27 1.606 . . . . 0.0 110.914 -179.791 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.322 -0.6 0 CA-C-N 116.174 -0.466 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.237 0.404 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLU . . . . . 0.44 ' OE2' HD11 ' A' ' 5' ' ' ILE . 5.1 tm-20 -71.3 -19.66 62.3 Favored 'General case' 0 C--N 1.375 1.713 0 O-C-N 124.994 1.434 . . . . 0.0 113.771 . . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.2 ptmm? -72.55 -12.08 60.92 Favored 'General case' 0 C--N 1.39 2.337 0 O-C-N 124.668 1.23 . . . . 0.0 113.392 -178.351 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 29.5 t-80 -73.46 -37.06 65.94 Favored 'General case' 0 C--N 1.387 2.199 0 C-N-CA 123.889 0.876 . . . . 0.0 110.904 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 99.6 mttt -66.49 -40.09 89.08 Favored 'General case' 0 C--N 1.379 1.889 0 O-C-N 124.864 1.352 . . . . 0.0 111.579 178.272 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.44 HD11 ' OE2' ' A' ' 1' ' ' GLU . 8.4 mm -66.31 -42.4 90.68 Favored 'Isoleucine or valine' 0 C--N 1.39 2.334 0 O-C-N 124.266 0.979 . . . . 0.0 110.851 -178.846 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.3 tt -64.31 -46.66 82.61 Favored 'General case' 0 C--N 1.38 1.926 0 O-C-N 124.802 1.314 . . . . 0.0 111.295 -179.445 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' MK8 . . . . . 0.695 ' HD ' HB1B ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.3 mtt180 -76.25 -32.27 58.78 Favored 'General case' 0 C--N 1.405 2.993 0 N-CA-C 115.204 1.557 . . . . 0.0 115.204 -173.752 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.4 tp -71.58 -34.14 69.66 Favored 'General case' 0 C--N 1.378 1.826 0 O-C-N 125.357 1.661 . . . . 0.0 109.506 179.364 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.404 ' C ' ' H ' ' A' ' 12' ' ' ASP . 0.2 OUTLIER -77.26 -67.53 0.71 Allowed 'General case' 0 C--N 1.379 1.889 0 O-C-N 125.17 1.544 . . . . 0.0 112.914 -179.71 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 11' ' ' MK8 . . . . . 0.551 ' HD ' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' ASP . . . . . 0.404 ' H ' ' C ' ' A' ' 10' ' ' LEU . 9.2 t70 -66.5 -44.66 81.98 Favored 'General case' 0 C--N 1.386 2.156 0 C-N-CA 124.355 1.062 . . . . 0.0 111.263 -179.634 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 47.7 t -73.6 -50.61 20.31 Favored 'General case' 0 C--N 1.374 1.632 0 O-C-N 125.185 1.553 . . . . 0.0 110.985 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.411 0 CA-C-N 116.401 -0.363 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.243 0.762 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 4.3 tm-20 -71.63 -1.35 13.34 Favored 'General case' 0 C--N 1.374 1.642 0 O-C-N 124.798 1.311 . . . . 0.0 112.164 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 52.6 tttm -74.43 -43.68 55.2 Favored 'General case' 0 C--N 1.385 2.14 0 O-C-N 124.899 1.374 . . . . 0.0 112.656 -178.803 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 61.5 t60 -72.01 -31.06 65.85 Favored 'General case' 0 C--N 1.38 1.913 0 O-C-N 124.557 1.161 . . . . 0.0 110.765 -177.593 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.437 ' O ' ' HG3' ' A' ' 8' ' ' ARG . 99.8 mttt -66.72 -47.8 71.18 Favored 'General case' 0 C--N 1.379 1.88 0 O-C-N 125.22 1.575 . . . . 0.0 112.26 178.553 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 5.3 tp -65.64 -38.46 82.39 Favored 'Isoleucine or valine' 0 C--N 1.391 2.387 0 O-C-N 124.262 0.976 . . . . 0.0 112.084 -177.874 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.0 tp -63.82 -66.75 0.5 Allowed 'General case' 0 C--N 1.386 2.184 0 O-C-N 124.823 1.327 . . . . 0.0 109.717 179.634 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' MK8 . . . . . 0.629 ' O ' ' HGA' ' A' ' 11' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.437 ' HG3' ' O ' ' A' ' 4' ' ' LYS . 95.8 mtt180 -75.25 -37.75 60.85 Favored 'General case' 0 C--N 1.404 2.977 0 CA-C-O 117.829 -1.081 . . . . 0.0 113.816 -174.297 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.7 tp -70.5 -26.71 63.73 Favored 'General case' 0 C--N 1.381 1.978 0 O-C-N 125.206 1.566 . . . . 0.0 110.278 179.835 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 8.0 tt -76.13 -57.75 3.69 Favored 'General case' 0 C--N 1.381 1.964 0 O-C-N 125.181 1.551 . . . . 0.0 112.778 -179.011 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' MK8 . . . . . 0.629 ' HGA' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -67.77 -51.31 50.51 Favored 'General case' 0 C--N 1.375 1.697 0 CA-C-N 114.171 -1.377 . . . . 0.0 110.777 -178.553 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 42.3 m -73.5 -47.17 43.25 Favored 'General case' 0 C--N 1.382 2.005 0 O-C-N 125.392 1.682 . . . . 0.0 111.225 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.57 0 CA-C-N 116.397 -0.365 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.24 0.574 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLU . . . . . 0.622 ' OE1' ' HD2' ' A' ' 4' ' ' LYS . 2.5 tp10 -71.54 -4.4 26.66 Favored 'General case' 0 C--N 1.378 1.816 0 O-C-N 124.954 1.409 . . . . 0.0 112.927 . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 76.7 tttt -74.58 -36.01 63.03 Favored 'General case' 0 C--N 1.385 2.122 0 O-C-N 124.819 1.325 . . . . 0.0 112.811 -178.273 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 44.3 t-80 -71.89 -28.72 63.7 Favored 'General case' 0 C--N 1.39 2.354 0 C-N-CA 124.116 0.966 . . . . 0.0 111.76 -177.401 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.622 ' HD2' ' OE1' ' A' ' 1' ' ' GLU . 92.9 mttt -65.91 -53.43 39.54 Favored 'General case' 0 C--N 1.385 2.133 0 O-C-N 124.943 1.402 . . . . 0.0 112.028 177.918 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 6.1 pt -66.49 -31.79 55.17 Favored 'Isoleucine or valine' 0 C--N 1.399 2.739 0 CA-C-O 116.966 -1.492 . . . . 0.0 113.213 -177.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.4 tp -64.8 -63.56 1.09 Allowed 'General case' 0 C--N 1.403 2.926 0 O-C-N 124.498 1.123 . . . . 0.0 110.05 177.922 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' MK8 . . . . . 0.63 ' HD ' HB1B ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.405 ' HG3' ' O ' ' A' ' 4' ' ' LYS . 97.2 mtt180 -77.85 -36.47 49.88 Favored 'General case' 0 C--N 1.401 2.837 0 N-CA-C 113.799 1.037 . . . . 0.0 113.799 -175.078 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.7 tp -71.56 -29.21 64.47 Favored 'General case' 0 C--N 1.381 1.968 0 O-C-N 124.921 1.388 . . . . 0.0 110.89 -179.223 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -76.78 -62.92 1.48 Allowed 'General case' 0 C--N 1.379 1.883 0 O-C-N 125.132 1.52 . . . . 0.0 112.08 -178.824 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' MK8 . . . . . 0.426 ' HG ' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -66.62 -50.31 63.43 Favored 'General case' 0 C--N 1.382 2.019 0 C-N-CA 124.345 1.058 . . . . 0.0 111.073 -179.015 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 73.2 m -73.51 -46.83 45.49 Favored 'General case' 0 C--N 1.375 1.705 0 O-C-N 124.997 1.436 . . . . 0.0 111.302 179.747 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.328 0 CA-C-N 116.653 -0.249 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.245 0.833 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 22.7 tt0 -71.6 -0.34 10.46 Favored 'General case' 0 C--N 1.378 1.834 0 O-C-N 125.32 1.638 . . . . 0.0 112.984 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 78.3 tttt -74.7 -42.23 58.75 Favored 'General case' 0 C--N 1.383 2.057 0 O-C-N 124.637 1.21 . . . . 0.0 112.263 -178.937 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 32.5 t-80 -71.93 -30.8 65.71 Favored 'General case' 0 C--N 1.388 2.275 0 O-C-N 124.517 1.136 . . . . 0.0 110.413 -177.865 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 94.5 mttt -66.92 -45.62 77.33 Favored 'General case' 0 C--N 1.378 1.843 0 O-C-N 125.111 1.507 . . . . 0.0 112.519 177.953 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 4.7 tp -65.94 -37.92 80.93 Favored 'Isoleucine or valine' 0 C--N 1.397 2.65 0 C-N-CA 123.644 0.778 . . . . 0.0 111.228 -177.575 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.3 tp -65.18 -49.2 70.71 Favored 'General case' 0 C--N 1.385 2.141 0 O-C-N 124.98 1.425 . . . . 0.0 111.725 179.512 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' MK8 . . . . . 0.623 ' O ' ' HG ' ' A' ' 11' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 96.7 mtt180 -78.77 -39.7 35.28 Favored 'General case' 0 C--N 1.397 2.631 0 N-CA-C 114.608 1.336 . . . . 0.0 114.608 -176.461 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 5.9 tp -71.48 -35.13 70.72 Favored 'General case' 0 C--N 1.384 2.099 0 O-C-N 124.866 1.354 . . . . 0.0 112.601 -178.194 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 13.6 tp -76.1 -67.11 0.71 Allowed 'General case' 0 C--N 1.382 1.997 0 O-C-N 124.753 1.283 . . . . 0.0 112.757 -177.451 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' MK8 . . . . . 0.623 ' HG ' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -66.66 -40.98 88.89 Favored 'General case' 0 C--N 1.384 2.07 0 O-C-N 124.544 1.152 . . . . 0.0 111.172 -179.345 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 68.3 m -72.88 -43.69 62.21 Favored 'General case' 0 C--N 1.386 2.165 0 O-C-N 125.548 1.78 . . . . 0.0 110.272 -179.792 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 122.339 -0.226 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 75.7 tttt . . . . . 0 N--CA 1.484 1.252 0 N-CA-C 112.698 0.629 . . . . 0.0 112.698 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 24.1 t-80 -71.81 -33.07 68.23 Favored 'General case' 0 C--N 1.395 2.562 0 O-C-N 124.313 1.008 . . . . 0.0 111.338 -177.48 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 64.9 mttm -66.4 -45.04 81.36 Favored 'General case' 0 C--N 1.387 2.22 0 O-C-N 124.753 1.283 . . . . 0.0 112.672 177.935 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 4.8 tp -66.04 -39.48 84.62 Favored 'Isoleucine or valine' 0 C--N 1.39 2.333 0 O-C-N 124.173 0.921 . . . . 0.0 112.028 -178.231 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 10.8 tp . . . . . 0 C--N 1.394 2.529 0 O-C-N 124.434 1.084 . . . . 0.0 110.979 178.684 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 97.7 mtt180 . . . . . 0 N--CA 1.501 2.082 0 N-CA-C 114.024 1.12 . . . . 0.0 114.024 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.6 tp -70.06 -33.83 72.43 Favored 'General case' 0 C--N 1.386 2.164 0 O-C-N 124.79 1.306 . . . . 0.0 110.091 -178.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 11.2 tp . . . . . 0 C--N 1.378 1.844 0 O-C-N 125.419 1.699 . . . . 0.0 113.553 -178.827 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 53.8 tttm . . . . . 0 N--CA 1.485 1.319 0 N-CA-C 112.945 0.72 . . . . 0.0 112.945 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 35.4 t-80 -72.15 -32.08 66.56 Favored 'General case' 0 C--N 1.388 2.269 0 O-C-N 124.368 1.043 . . . . 0.0 111.006 -177.892 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.429 ' O ' ' HG3' ' A' ' 8' ' ' ARG . 91.8 mttt -67.55 -46.01 74.0 Favored 'General case' 0 C--N 1.379 1.857 0 O-C-N 125.227 1.579 . . . . 0.0 112.794 177.678 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 5.3 tp -66.22 -38.26 81.53 Favored 'Isoleucine or valine' 0 C--N 1.392 2.432 0 O-C-N 124.173 0.92 . . . . 0.0 111.986 -178.016 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.1 tp . . . . . 0 C--N 1.388 2.278 0 O-C-N 124.522 1.139 . . . . 0.0 110.429 179.199 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.429 ' HG3' ' O ' ' A' ' 4' ' ' LYS . 97.5 mtt180 . . . . . 0 N--CA 1.503 2.216 0 N-CA-C 114.338 1.236 . . . . 0.0 114.338 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 11.6 tp -70.7 -27.59 64.11 Favored 'General case' 0 C--N 1.386 2.162 0 O-C-N 125.169 1.543 . . . . 0.0 109.507 179.715 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 9.8 tp . . . . . 0 C--N 1.374 1.645 0 O-C-N 125.416 1.697 . . . . 0.0 112.601 -179.212 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 78.6 tttt . . . . . 0 C--O 1.252 1.202 0 CA-C-O 119.298 -0.382 . . . . 0.0 111.96 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 20.8 p-80 -72.07 -28.07 63.09 Favored 'General case' 0 C--N 1.394 2.528 0 O-C-N 124.562 1.163 . . . . 0.0 112.633 -177.639 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 66.3 mttm -67.41 -46.84 72.04 Favored 'General case' 0 C--N 1.386 2.157 0 O-C-N 124.83 1.331 . . . . 0.0 111.815 176.81 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 4.9 tp -66.58 -37.9 80.53 Favored 'Isoleucine or valine' 0 C--N 1.399 2.727 0 O-C-N 124.204 0.94 . . . . 0.0 111.867 -177.412 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.2 tp . . . . . 0 C--N 1.387 2.232 0 O-C-N 124.619 1.199 . . . . 0.0 110.997 178.994 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 . . . . . 0 N--CA 1.498 1.973 0 N-CA-C 114.856 1.428 . . . . 0.0 114.856 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 7.6 tp -70.73 -30.46 67.0 Favored 'General case' 0 C--N 1.386 2.188 0 O-C-N 125.026 1.454 . . . . 0.0 110.278 -179.76 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 10.7 tp . . . . . 0 C--N 1.376 1.747 0 O-C-N 125.138 1.524 . . . . 0.0 113.042 -179.596 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.408 ' O ' HG22 ' A' ' 5' ' ' ILE . 49.3 tttp . . . . . 0 C--O 1.253 1.277 0 N-CA-C 112.572 0.582 . . . . 0.0 112.572 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 42.7 t-80 -72.33 -29.82 64.18 Favored 'General case' 0 C--N 1.393 2.496 0 O-C-N 124.265 0.978 . . . . 0.0 110.432 -178.003 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -67.04 -45.84 76.24 Favored 'General case' 0 C--N 1.382 2.001 0 O-C-N 125.194 1.559 . . . . 0.0 112.395 177.546 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . 0.408 HG22 ' O ' ' A' ' 2' ' ' LYS . 5.4 tp -65.29 -38.71 83.26 Favored 'Isoleucine or valine' 0 C--N 1.398 2.695 0 CA-C-O 118.343 -0.836 . . . . 0.0 111.123 -177.303 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 9.7 tp . . . . . 0 C--N 1.386 2.155 0 O-C-N 124.488 1.117 . . . . 0.0 111.23 179.283 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 96.7 mtt180 . . . . . 0 N--CA 1.5 2.056 0 CA-C-O 117.486 -1.245 . . . . 0.0 114.057 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 5.7 tp -70.03 -29.61 66.7 Favored 'General case' 0 C--N 1.381 1.948 0 O-C-N 125.079 1.487 . . . . 0.0 111.142 -179.139 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 11.1 tp . . . . . 0 C--N 1.376 1.739 0 O-C-N 125.206 1.566 . . . . 0.0 112.18 -178.333 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 49.5 tttp . . . . . 0 N--CA 1.484 1.27 0 N-CA-C 112.512 0.56 . . . . 0.0 112.512 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 64.2 t60 -70.85 -36.23 72.76 Favored 'General case' 0 C--N 1.381 1.966 0 CA-C-O 117.317 -1.325 . . . . 0.0 111.327 -176.847 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 91.6 mttt -66.72 -43.71 83.55 Favored 'General case' 0 C--N 1.385 2.118 0 O-C-N 125.129 1.518 . . . . 0.0 112.48 179.133 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 4.3 tp -65.88 -38.44 82.18 Favored 'Isoleucine or valine' 0 C--N 1.389 2.294 0 O-C-N 124.492 1.12 . . . . 0.0 111.216 -178.305 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.4 tp . . . . . 0 C--N 1.384 2.08 0 O-C-N 124.603 1.189 . . . . 0.0 110.795 179.408 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 93.3 mtt-85 . . . . . 0 N--CA 1.502 2.147 0 CA-C-O 117.53 -1.224 . . . . 0.0 113.09 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.452 HD13 ' O ' ' A' ' 9' ' ' LEU . 2.3 tm? -70.34 -34.92 73.23 Favored 'General case' 0 C--N 1.38 1.907 0 O-C-N 125.27 1.606 . . . . 0.0 108.615 178.19 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 10.8 tp . . . . . 0 C--N 1.382 1.992 0 O-C-N 124.892 1.37 . . . . 0.0 113.625 -179.574 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 76.7 tttt . . . . . 0 N--CA 1.485 1.287 0 N-CA-C 113.264 0.838 . . . . 0.0 113.264 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 42.9 t60 -71.71 -34.35 69.51 Favored 'General case' 0 C--N 1.389 2.284 0 CA-C-O 117.3 -1.334 . . . . 0.0 111.604 -177.401 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 88.3 mttt -66.66 -44.94 80.51 Favored 'General case' 0 C--N 1.385 2.137 0 O-C-N 125.232 1.582 . . . . 0.0 112.313 177.794 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 4.3 tp -65.93 -39.3 84.25 Favored 'Isoleucine or valine' 0 C--N 1.392 2.431 0 O-C-N 124.07 0.856 . . . . 0.0 111.824 -178.27 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.5 tm? . . . . . 0 C--N 1.379 1.891 0 O-C-N 124.685 1.241 . . . . 0.0 111.341 179.272 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 98.0 mtt180 . . . . . 0 N--CA 1.501 2.078 0 CA-C-O 117.649 -1.167 . . . . 0.0 114.042 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 10.4 tp -71.13 -31.72 68.09 Favored 'General case' 0 C--N 1.379 1.872 0 O-C-N 125.293 1.62 . . . . 0.0 110.912 179.92 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 7.0 tt . . . . . 0 C--N 1.387 2.239 0 O-C-N 124.562 1.164 . . . . 0.0 112.764 -179.677 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.2 ptmm? . . . . . 0 N--CA 1.485 1.324 0 N-CA-C 113.392 0.886 . . . . 0.0 113.392 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 29.5 t-80 -73.46 -37.06 65.94 Favored 'General case' 0 C--N 1.387 2.199 0 C-N-CA 123.889 0.876 . . . . 0.0 110.904 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 99.6 mttt -66.49 -40.09 89.08 Favored 'General case' 0 C--N 1.379 1.889 0 O-C-N 124.864 1.352 . . . . 0.0 111.579 178.272 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 8.4 mm -66.31 -42.4 90.68 Favored 'Isoleucine or valine' 0 C--N 1.39 2.334 0 O-C-N 124.266 0.979 . . . . 0.0 110.851 -178.846 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.3 tt . . . . . 0 C--N 1.38 1.926 0 O-C-N 124.802 1.314 . . . . 0.0 111.295 -179.445 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.3 mtt180 . . . . . 0 N--CA 1.503 2.221 0 N-CA-C 115.204 1.557 . . . . 0.0 115.204 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.4 tp -71.58 -34.14 69.66 Favored 'General case' 0 C--N 1.378 1.826 0 O-C-N 125.357 1.661 . . . . 0.0 109.506 179.364 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.379 1.889 0 O-C-N 125.17 1.544 . . . . 0.0 112.914 -179.71 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 52.6 tttm . . . . . 0 C--O 1.252 1.2 0 N-CA-C 112.656 0.613 . . . . 0.0 112.656 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 61.5 t60 -72.01 -31.06 65.85 Favored 'General case' 0 C--N 1.38 1.913 0 O-C-N 124.557 1.161 . . . . 0.0 110.765 -177.593 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.437 ' O ' ' HG3' ' A' ' 8' ' ' ARG . 99.8 mttt -66.72 -47.8 71.18 Favored 'General case' 0 C--N 1.379 1.88 0 O-C-N 125.22 1.575 . . . . 0.0 112.26 178.553 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 5.3 tp -65.64 -38.46 82.39 Favored 'Isoleucine or valine' 0 C--N 1.391 2.387 0 O-C-N 124.262 0.976 . . . . 0.0 112.084 -177.874 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.0 tp . . . . . 0 C--N 1.386 2.184 0 O-C-N 124.823 1.327 . . . . 0.0 109.717 179.634 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.437 ' HG3' ' O ' ' A' ' 4' ' ' LYS . 95.8 mtt180 . . . . . 0 N--CA 1.494 1.759 0 CA-C-O 117.829 -1.081 . . . . 0.0 113.816 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.7 tp -70.5 -26.71 63.73 Favored 'General case' 0 C--N 1.381 1.978 0 O-C-N 125.206 1.566 . . . . 0.0 110.278 179.835 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 8.0 tt . . . . . 0 C--N 1.381 1.964 0 O-C-N 125.181 1.551 . . . . 0.0 112.778 -179.011 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 76.7 tttt . . . . . 0 N--CA 1.481 1.113 0 N-CA-C 112.811 0.671 . . . . 0.0 112.811 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 44.3 t-80 -71.89 -28.72 63.7 Favored 'General case' 0 C--N 1.39 2.354 0 C-N-CA 124.116 0.966 . . . . 0.0 111.76 -177.401 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.405 ' O ' ' HG3' ' A' ' 8' ' ' ARG . 92.9 mttt -65.91 -53.43 39.54 Favored 'General case' 0 C--N 1.385 2.133 0 O-C-N 124.943 1.402 . . . . 0.0 112.028 177.918 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 6.1 pt -66.49 -31.79 55.17 Favored 'Isoleucine or valine' 0 C--N 1.399 2.739 0 CA-C-O 116.966 -1.492 . . . . 0.0 113.213 -177.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.4 tp . . . . . 0 C--N 1.403 2.926 0 O-C-N 124.498 1.123 . . . . 0.0 110.05 177.922 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.405 ' HG3' ' O ' ' A' ' 4' ' ' LYS . 97.2 mtt180 . . . . . 0 N--CA 1.5 2.053 0 N-CA-C 113.799 1.037 . . . . 0.0 113.799 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.7 tp -71.56 -29.21 64.47 Favored 'General case' 0 C--N 1.381 1.968 0 O-C-N 124.921 1.388 . . . . 0.0 110.89 -179.223 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.379 1.883 0 O-C-N 125.132 1.52 . . . . 0.0 112.08 -178.824 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 78.3 tttt . . . . . 0 C--O 1.251 1.174 0 N-CA-C 112.263 0.468 . . . . 0.0 112.263 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 32.5 t-80 -71.93 -30.8 65.71 Favored 'General case' 0 C--N 1.388 2.275 0 O-C-N 124.517 1.136 . . . . 0.0 110.413 -177.865 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 94.5 mttt -66.92 -45.62 77.33 Favored 'General case' 0 C--N 1.378 1.843 0 O-C-N 125.111 1.507 . . . . 0.0 112.519 177.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 4.7 tp -65.94 -37.92 80.93 Favored 'Isoleucine or valine' 0 C--N 1.397 2.65 0 C-N-CA 123.644 0.778 . . . . 0.0 111.228 -177.575 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.3 tp . . . . . 0 C--N 1.385 2.141 0 O-C-N 124.98 1.425 . . . . 0.0 111.725 179.512 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 96.7 mtt180 . . . . . 0 N--CA 1.506 2.343 0 N-CA-C 114.608 1.336 . . . . 0.0 114.608 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 5.9 tp -71.48 -35.13 70.72 Favored 'General case' 0 C--N 1.384 2.099 0 O-C-N 124.866 1.354 . . . . 0.0 112.601 -178.194 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 13.6 tp . . . . . 0 C--N 1.382 1.997 0 O-C-N 124.753 1.283 . . . . 0.0 112.757 -177.451 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.903 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . 0.63 ' OE1' ' HD2' ' A' ' 4' ' ' LYS . 3.5 tp10 -71.74 -1.05 12.54 Favored 'General case' 0 C--N 1.375 1.681 0 O-C-N 125.241 1.588 . . . . 0.0 112.525 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 75.7 tttt -74.92 -35.54 62.19 Favored 'General case' 0 C--N 1.384 2.073 0 O-C-N 124.767 1.292 . . . . 0.0 112.698 -178.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 24.1 t-80 -71.81 -33.07 68.23 Favored 'General case' 0 C--N 1.395 2.562 0 O-C-N 124.313 1.008 . . . . 0.0 111.338 -177.48 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.63 ' HD2' ' OE1' ' A' ' 1' ' ' GLU . 64.9 mttm -66.4 -45.04 81.36 Favored 'General case' 0 C--N 1.387 2.22 0 O-C-N 124.753 1.283 . . . . 0.0 112.672 177.935 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 4.8 tp -66.04 -39.48 84.62 Favored 'Isoleucine or valine' 0 C--N 1.39 2.333 0 O-C-N 124.173 0.921 . . . . 0.0 112.028 -178.231 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 10.8 tp -64.47 -48.11 76.47 Favored 'General case' 0 C--N 1.394 2.529 0 O-C-N 124.434 1.084 . . . . 0.0 110.979 178.684 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' MK8 . . . . . 0.483 ' C ' ' HDA' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.428 ' O ' ' HB2' ' A' ' 12' ' ' ASP . 97.7 mtt180 -76.22 -33.56 59.23 Favored 'General case' 0 C--N 1.399 2.742 0 N-CA-C 114.024 1.12 . . . . 0.0 114.024 -174.756 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.6 tp -70.06 -33.83 72.43 Favored 'General case' 0 C--N 1.386 2.164 0 O-C-N 124.79 1.306 . . . . 0.0 110.091 -178.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 11.2 tp -76.51 -74.16 0.25 Allowed 'General case' 0 C--N 1.378 1.844 0 O-C-N 125.419 1.699 . . . . 0.0 113.553 -178.827 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' MK8 . . . . . 0.429 ' HGA' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . 0.428 ' HB2' ' O ' ' A' ' 8' ' ' ARG . 38.5 t70 -67.19 -36.1 81.04 Favored 'General case' 0 C--N 1.39 2.33 0 O-C-N 124.246 0.966 . . . . 0.0 110.171 178.868 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 48.1 t -73.17 -40.96 64.4 Favored 'General case' 0 C--N 1.388 2.254 0 O-C-N 125.19 1.556 . . . . 0.0 110.715 179.593 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.224 0 CA-C-N 116.537 -0.302 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.912 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . 0.624 ' OE1' ' HD2' ' A' ' 4' ' ' LYS . 2.9 tp10 -71.55 -3.01 18.94 Favored 'General case' 0 C--N 1.38 1.903 0 O-C-N 125.009 1.443 . . . . 0.0 112.826 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 53.8 tttm -74.36 -33.14 63.02 Favored 'General case' 0 C--N 1.383 2.033 0 O-C-N 124.669 1.231 . . . . 0.0 112.945 -178.509 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 35.4 t-80 -72.15 -32.08 66.56 Favored 'General case' 0 C--N 1.388 2.269 0 O-C-N 124.368 1.043 . . . . 0.0 111.006 -177.892 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.624 ' HD2' ' OE1' ' A' ' 1' ' ' GLU . 91.8 mttt -67.55 -46.01 74.0 Favored 'General case' 0 C--N 1.379 1.857 0 O-C-N 125.227 1.579 . . . . 0.0 112.794 177.678 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 5.3 tp -66.22 -38.26 81.53 Favored 'Isoleucine or valine' 0 C--N 1.392 2.432 0 O-C-N 124.173 0.92 . . . . 0.0 111.986 -178.016 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.1 tp -64.7 -54.04 37.8 Favored 'General case' 0 C--N 1.388 2.278 0 O-C-N 124.522 1.139 . . . . 0.0 110.429 179.199 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' MK8 . . . . . 0.618 ' O ' ' HGA' ' A' ' 11' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.429 ' HG3' ' O ' ' A' ' 4' ' ' LYS . 97.5 mtt180 -75.55 -34.9 60.77 Favored 'General case' 0 C--N 1.398 2.684 0 N-CA-C 114.338 1.236 . . . . 0.0 114.338 -174.413 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 11.6 tp -70.7 -27.59 64.11 Favored 'General case' 0 C--N 1.386 2.162 0 O-C-N 125.169 1.543 . . . . 0.0 109.507 179.715 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 9.8 tp -75.61 -62.12 1.68 Allowed 'General case' 0 C--N 1.374 1.645 0 O-C-N 125.416 1.697 . . . . 0.0 112.601 -179.212 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' MK8 . . . . . 0.618 ' HGA' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -66.96 -46.49 74.51 Favored 'General case' 0 C--N 1.382 1.984 0 C-N-CA 124.637 1.175 . . . . 0.0 111.495 -177.517 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 50.5 m -73.26 -41.27 63.85 Favored 'General case' 0 C--N 1.38 1.893 0 O-C-N 125.38 1.675 . . . . 0.0 111.177 -179.815 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.335 -0.05 0 CA-C-N 116.026 -0.534 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.963 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 9.2 mp0 -72.01 68.68 0.69 Allowed 'General case' 0 C--N 1.385 2.121 0 O-C-N 124.903 1.377 . . . . 0.0 110.382 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 78.6 tttt -74.79 -58.6 3.18 Favored 'General case' 0 C--N 1.382 1.988 0 CA-C-N 113.803 -1.544 . . . . 0.0 111.96 -178.215 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 20.8 p-80 -72.07 -28.07 63.09 Favored 'General case' 0 C--N 1.394 2.528 0 O-C-N 124.562 1.163 . . . . 0.0 112.633 -177.639 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 66.3 mttm -67.41 -46.84 72.04 Favored 'General case' 0 C--N 1.386 2.157 0 O-C-N 124.83 1.331 . . . . 0.0 111.815 176.81 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 4.9 tp -66.58 -37.9 80.53 Favored 'Isoleucine or valine' 0 C--N 1.399 2.727 0 O-C-N 124.204 0.94 . . . . 0.0 111.867 -177.412 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.2 tp -64.87 -51.84 59.8 Favored 'General case' 0 C--N 1.387 2.232 0 O-C-N 124.619 1.199 . . . . 0.0 110.997 178.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' MK8 . . . . . 0.648 ' O ' ' HD ' ' A' ' 11' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.516 ' HA ' ' HD ' ' A' ' 11' ' ' MK8 . 98.9 mtt180 -75.8 -36.5 59.73 Favored 'General case' 0 C--N 1.403 2.893 0 N-CA-C 114.856 1.428 . . . . 0.0 114.856 -176.086 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 7.6 tp -70.73 -30.46 67.0 Favored 'General case' 0 C--N 1.386 2.188 0 O-C-N 125.026 1.454 . . . . 0.0 110.278 -179.76 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 10.7 tp -77.01 -63.2 1.42 Allowed 'General case' 0 C--N 1.376 1.747 0 O-C-N 125.138 1.524 . . . . 0.0 113.042 -179.596 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' MK8 . . . . . 0.648 ' HD ' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 38.6 t70 -66.6 -45.16 80.11 Favored 'General case' 0 C--N 1.385 2.113 0 C-N-CA 124.511 1.124 . . . . 0.0 110.85 -179.094 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 40.0 m -73.69 -45.43 52.49 Favored 'General case' 0 C--N 1.373 1.591 0 O-C-N 125.458 1.724 . . . . 0.0 110.482 -179.794 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.336 -0.007 0 CA-C-N 116.548 -0.296 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.93 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 13.0 tp10 -71.44 -1.06 11.88 Favored 'General case' 0 C--N 1.373 1.616 0 O-C-N 125.002 1.439 . . . . 0.0 112.745 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.408 ' O ' HG22 ' A' ' 5' ' ' ILE . 49.3 tttp -74.65 -39.96 61.75 Favored 'General case' 0 C--N 1.388 2.249 0 O-C-N 124.458 1.099 . . . . 0.0 112.572 -179.229 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 42.7 t-80 -72.33 -29.82 64.18 Favored 'General case' 0 C--N 1.393 2.496 0 O-C-N 124.265 0.978 . . . . 0.0 110.432 -178.003 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -67.04 -45.84 76.24 Favored 'General case' 0 C--N 1.382 2.001 0 O-C-N 125.194 1.559 . . . . 0.0 112.395 177.546 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.408 HG22 ' O ' ' A' ' 2' ' ' LYS . 5.4 tp -65.29 -38.71 83.26 Favored 'Isoleucine or valine' 0 C--N 1.398 2.695 0 CA-C-O 118.343 -0.836 . . . . 0.0 111.123 -177.303 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 9.7 tp -64.95 -49.53 69.98 Favored 'General case' 0 C--N 1.386 2.155 0 O-C-N 124.488 1.117 . . . . 0.0 111.23 179.283 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' MK8 . . . . . 0.498 ' C ' ' HDA' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 96.7 mtt180 -77.04 -37.21 55.25 Favored 'General case' 0 C--N 1.402 2.872 0 CA-C-O 117.486 -1.245 . . . . 0.0 114.057 -175.921 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.481 ' O ' ' HB2' ' A' ' 12' ' ' ASP . 5.7 tp -70.03 -29.61 66.7 Favored 'General case' 0 C--N 1.381 1.948 0 O-C-N 125.079 1.487 . . . . 0.0 111.142 -179.139 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 11.1 tp -75.15 -57.0 4.17 Favored 'General case' 0 C--N 1.376 1.739 0 O-C-N 125.206 1.566 . . . . 0.0 112.18 -178.333 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' MK8 . . . . . 0.448 ' HG ' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . 0.481 ' HB2' ' O ' ' A' ' 9' ' ' LEU . 0.4 OUTLIER -67.57 -51.2 53.32 Favored 'General case' 0 C--N 1.383 2.027 0 CA-C-N 114.923 -1.035 . . . . 0.0 111.424 -179.253 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 57.7 m -73.86 -48.19 32.89 Favored 'General case' 0 C--N 1.379 1.881 0 O-C-N 125.225 1.578 . . . . 0.0 111.147 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.386 0 CA-C-N 116.419 -0.355 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.245 0.823 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . 0.51 ' HB3' ' HB2' ' A' ' 4' ' ' LYS . 62.7 mm-40 -72.29 95.5 1.72 Allowed 'General case' 0 C--N 1.377 1.773 0 O-C-N 125.21 1.569 . . . . 0.0 110.266 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 49.5 tttp -74.73 -49.31 21.54 Favored 'General case' 0 C--N 1.379 1.881 0 CA-C-N 113.929 -1.487 . . . . 0.0 112.512 -178.463 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 64.2 t60 -70.85 -36.23 72.76 Favored 'General case' 0 C--N 1.381 1.966 0 CA-C-O 117.317 -1.325 . . . . 0.0 111.327 -176.847 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.51 ' HB2' ' HB3' ' A' ' 1' ' ' GLU . 91.6 mttt -66.72 -43.71 83.55 Favored 'General case' 0 C--N 1.385 2.118 0 O-C-N 125.129 1.518 . . . . 0.0 112.48 179.133 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 4.3 tp -65.88 -38.44 82.18 Favored 'Isoleucine or valine' 0 C--N 1.389 2.294 0 O-C-N 124.492 1.12 . . . . 0.0 111.216 -178.305 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.4 tp -64.02 -50.72 67.38 Favored 'General case' 0 C--N 1.384 2.08 0 O-C-N 124.603 1.189 . . . . 0.0 110.795 179.408 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' MK8 . . . . . 0.663 ' O ' ' HG ' ' A' ' 11' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 93.3 mtt-85 -74.37 -32.5 62.77 Favored 'General case' 0 C--N 1.405 2.993 0 CA-C-O 117.53 -1.224 . . . . 0.0 113.09 -175.014 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.452 HD13 ' O ' ' A' ' 9' ' ' LEU . 2.3 tm? -70.34 -34.92 73.23 Favored 'General case' 0 C--N 1.38 1.907 0 O-C-N 125.27 1.606 . . . . 0.0 108.615 178.19 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 10.8 tp -77.35 -68.91 0.57 Allowed 'General case' 0 C--N 1.382 1.992 0 O-C-N 124.892 1.37 . . . . 0.0 113.625 -179.574 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' MK8 . . . . . 0.663 ' HG ' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 38.6 t70 -67.22 -36.11 81.0 Favored 'General case' 0 C--N 1.385 2.113 0 C-N-CA 124.34 1.056 . . . . 0.0 109.718 -179.619 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 62.5 p -73.62 -44.61 56.57 Favored 'General case' 0 C--N 1.377 1.762 0 O-C-N 125.59 1.806 . . . . 0.0 111.024 179.902 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.435 0 O-C-N 121.497 -0.752 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.243 0.757 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . 0.517 ' HB3' ' HB2' ' A' ' 4' ' ' LYS . 4.5 mm-40 -72.51 92.84 1.51 Allowed 'General case' 0 C--N 1.383 2.053 0 O-C-N 125.251 1.594 . . . . 0.0 110.375 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 76.7 tttt -75.53 -51.3 13.26 Favored 'General case' 0 C--N 1.383 2.032 0 CA-C-N 113.859 -1.519 . . . . 0.0 113.264 -178.231 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 42.9 t60 -71.71 -34.35 69.51 Favored 'General case' 0 C--N 1.389 2.284 0 CA-C-O 117.3 -1.334 . . . . 0.0 111.604 -177.401 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.517 ' HB2' ' HB3' ' A' ' 1' ' ' GLU . 88.3 mttt -66.66 -44.94 80.51 Favored 'General case' 0 C--N 1.385 2.137 0 O-C-N 125.232 1.582 . . . . 0.0 112.313 177.794 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 4.3 tp -65.93 -39.3 84.25 Favored 'Isoleucine or valine' 0 C--N 1.392 2.431 0 O-C-N 124.07 0.856 . . . . 0.0 111.824 -178.27 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 1.5 tm? -64.45 -49.57 70.93 Favored 'General case' 0 C--N 1.379 1.891 0 O-C-N 124.685 1.241 . . . . 0.0 111.341 179.272 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' MK8 . . . . . 0.66 ' HD ' HB1B ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 98.0 mtt180 -76.62 -35.46 58.04 Favored 'General case' 0 C--N 1.394 2.517 0 CA-C-O 117.649 -1.167 . . . . 0.0 114.042 -174.925 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 10.4 tp -71.13 -31.72 68.09 Favored 'General case' 0 C--N 1.379 1.872 0 O-C-N 125.293 1.62 . . . . 0.0 110.912 179.92 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 7.0 tt -77.04 -62.36 1.68 Allowed 'General case' 0 C--N 1.387 2.239 0 O-C-N 124.562 1.164 . . . . 0.0 112.764 -179.677 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' MK8 . . . . . 0.422 ' HG ' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 38.7 t70 -67.35 -42.3 83.72 Favored 'General case' 0 C--N 1.389 2.285 0 C-N-CA 123.921 0.889 . . . . 0.0 110.741 -179.196 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 47.6 t -74.79 -50.5 17.04 Favored 'General case' 0 C--N 1.381 1.971 0 O-C-N 125.27 1.606 . . . . 0.0 110.914 -179.791 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.322 -0.6 0 CA-C-N 116.174 -0.466 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.237 0.404 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . 0.44 ' OE2' HD11 ' A' ' 5' ' ' ILE . 5.1 tm-20 -71.3 -19.66 62.3 Favored 'General case' 0 C--N 1.375 1.713 0 O-C-N 124.994 1.434 . . . . 0.0 113.771 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.2 ptmm? -72.55 -12.08 60.92 Favored 'General case' 0 C--N 1.39 2.337 0 O-C-N 124.668 1.23 . . . . 0.0 113.392 -178.351 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 29.5 t-80 -73.46 -37.06 65.94 Favored 'General case' 0 C--N 1.387 2.199 0 C-N-CA 123.889 0.876 . . . . 0.0 110.904 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 99.6 mttt -66.49 -40.09 89.08 Favored 'General case' 0 C--N 1.379 1.889 0 O-C-N 124.864 1.352 . . . . 0.0 111.579 178.272 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.44 HD11 ' OE2' ' A' ' 1' ' ' GLU . 8.4 mm -66.31 -42.4 90.68 Favored 'Isoleucine or valine' 0 C--N 1.39 2.334 0 O-C-N 124.266 0.979 . . . . 0.0 110.851 -178.846 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.3 tt -64.31 -46.66 82.61 Favored 'General case' 0 C--N 1.38 1.926 0 O-C-N 124.802 1.314 . . . . 0.0 111.295 -179.445 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' MK8 . . . . . 0.695 ' HD ' HB1B ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.3 mtt180 -76.25 -32.27 58.78 Favored 'General case' 0 C--N 1.405 2.993 0 N-CA-C 115.204 1.557 . . . . 0.0 115.204 -173.752 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.4 tp -71.58 -34.14 69.66 Favored 'General case' 0 C--N 1.378 1.826 0 O-C-N 125.357 1.661 . . . . 0.0 109.506 179.364 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.404 ' C ' ' H ' ' A' ' 12' ' ' ASP . 0.2 OUTLIER -77.26 -67.53 0.71 Allowed 'General case' 0 C--N 1.379 1.889 0 O-C-N 125.17 1.544 . . . . 0.0 112.914 -179.71 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' MK8 . . . . . 0.551 ' HD ' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . 0.404 ' H ' ' C ' ' A' ' 10' ' ' LEU . 9.2 t70 -66.5 -44.66 81.98 Favored 'General case' 0 C--N 1.386 2.156 0 C-N-CA 124.355 1.062 . . . . 0.0 111.263 -179.634 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 47.7 t -73.6 -50.61 20.31 Favored 'General case' 0 C--N 1.374 1.632 0 O-C-N 125.185 1.553 . . . . 0.0 110.985 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.411 0 CA-C-N 116.401 -0.363 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.243 0.762 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 4.3 tm-20 -71.63 -1.35 13.34 Favored 'General case' 0 C--N 1.374 1.642 0 O-C-N 124.798 1.311 . . . . 0.0 112.164 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 52.6 tttm -74.43 -43.68 55.2 Favored 'General case' 0 C--N 1.385 2.14 0 O-C-N 124.899 1.374 . . . . 0.0 112.656 -178.803 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 61.5 t60 -72.01 -31.06 65.85 Favored 'General case' 0 C--N 1.38 1.913 0 O-C-N 124.557 1.161 . . . . 0.0 110.765 -177.593 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.437 ' O ' ' HG3' ' A' ' 8' ' ' ARG . 99.8 mttt -66.72 -47.8 71.18 Favored 'General case' 0 C--N 1.379 1.88 0 O-C-N 125.22 1.575 . . . . 0.0 112.26 178.553 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 5.3 tp -65.64 -38.46 82.39 Favored 'Isoleucine or valine' 0 C--N 1.391 2.387 0 O-C-N 124.262 0.976 . . . . 0.0 112.084 -177.874 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.0 tp -63.82 -66.75 0.5 Allowed 'General case' 0 C--N 1.386 2.184 0 O-C-N 124.823 1.327 . . . . 0.0 109.717 179.634 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' MK8 . . . . . 0.629 ' O ' ' HGA' ' A' ' 11' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.437 ' HG3' ' O ' ' A' ' 4' ' ' LYS . 95.8 mtt180 -75.25 -37.75 60.85 Favored 'General case' 0 C--N 1.404 2.977 0 CA-C-O 117.829 -1.081 . . . . 0.0 113.816 -174.297 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.7 tp -70.5 -26.71 63.73 Favored 'General case' 0 C--N 1.381 1.978 0 O-C-N 125.206 1.566 . . . . 0.0 110.278 179.835 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 8.0 tt -76.13 -57.75 3.69 Favored 'General case' 0 C--N 1.381 1.964 0 O-C-N 125.181 1.551 . . . . 0.0 112.778 -179.011 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' MK8 . . . . . 0.629 ' HGA' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 9.7 t70 -67.77 -51.31 50.51 Favored 'General case' 0 C--N 1.375 1.697 0 CA-C-N 114.171 -1.377 . . . . 0.0 110.777 -178.553 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 42.3 m -73.5 -47.17 43.25 Favored 'General case' 0 C--N 1.382 2.005 0 O-C-N 125.392 1.682 . . . . 0.0 111.225 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.57 0 CA-C-N 116.397 -0.365 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.24 0.574 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . 0.622 ' OE1' ' HD2' ' A' ' 4' ' ' LYS . 2.5 tp10 -71.54 -4.4 26.66 Favored 'General case' 0 C--N 1.378 1.816 0 O-C-N 124.954 1.409 . . . . 0.0 112.927 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 76.7 tttt -74.58 -36.01 63.03 Favored 'General case' 0 C--N 1.385 2.122 0 O-C-N 124.819 1.325 . . . . 0.0 112.811 -178.273 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 44.3 t-80 -71.89 -28.72 63.7 Favored 'General case' 0 C--N 1.39 2.354 0 C-N-CA 124.116 0.966 . . . . 0.0 111.76 -177.401 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.622 ' HD2' ' OE1' ' A' ' 1' ' ' GLU . 92.9 mttt -65.91 -53.43 39.54 Favored 'General case' 0 C--N 1.385 2.133 0 O-C-N 124.943 1.402 . . . . 0.0 112.028 177.918 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 6.1 pt -66.49 -31.79 55.17 Favored 'Isoleucine or valine' 0 C--N 1.399 2.739 0 CA-C-O 116.966 -1.492 . . . . 0.0 113.213 -177.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.4 tp -64.8 -63.56 1.09 Allowed 'General case' 0 C--N 1.403 2.926 0 O-C-N 124.498 1.123 . . . . 0.0 110.05 177.922 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' MK8 . . . . . 0.63 ' HD ' HB1B ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.405 ' HG3' ' O ' ' A' ' 4' ' ' LYS . 97.2 mtt180 -77.85 -36.47 49.88 Favored 'General case' 0 C--N 1.401 2.837 0 N-CA-C 113.799 1.037 . . . . 0.0 113.799 -175.078 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 9.7 tp -71.56 -29.21 64.47 Favored 'General case' 0 C--N 1.381 1.968 0 O-C-N 124.921 1.388 . . . . 0.0 110.89 -179.223 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -76.78 -62.92 1.48 Allowed 'General case' 0 C--N 1.379 1.883 0 O-C-N 125.132 1.52 . . . . 0.0 112.08 -178.824 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' MK8 . . . . . 0.426 ' HG ' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -66.62 -50.31 63.43 Favored 'General case' 0 C--N 1.382 2.019 0 C-N-CA 124.345 1.058 . . . . 0.0 111.073 -179.015 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 73.2 m -73.51 -46.83 45.49 Favored 'General case' 0 C--N 1.375 1.705 0 O-C-N 124.997 1.436 . . . . 0.0 111.302 179.747 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.328 0 CA-C-N 116.653 -0.249 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.245 0.833 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 22.7 tt0 -71.6 -0.34 10.46 Favored 'General case' 0 C--N 1.378 1.834 0 O-C-N 125.32 1.638 . . . . 0.0 112.984 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 78.3 tttt -74.7 -42.23 58.75 Favored 'General case' 0 C--N 1.383 2.057 0 O-C-N 124.637 1.21 . . . . 0.0 112.263 -178.937 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 32.5 t-80 -71.93 -30.8 65.71 Favored 'General case' 0 C--N 1.388 2.275 0 O-C-N 124.517 1.136 . . . . 0.0 110.413 -177.865 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 94.5 mttt -66.92 -45.62 77.33 Favored 'General case' 0 C--N 1.378 1.843 0 O-C-N 125.111 1.507 . . . . 0.0 112.519 177.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 4.7 tp -65.94 -37.92 80.93 Favored 'Isoleucine or valine' 0 C--N 1.397 2.65 0 C-N-CA 123.644 0.778 . . . . 0.0 111.228 -177.575 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 8.3 tp -65.18 -49.2 70.71 Favored 'General case' 0 C--N 1.385 2.141 0 O-C-N 124.98 1.425 . . . . 0.0 111.725 179.512 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' MK8 . . . . . 0.623 ' O ' ' HG ' ' A' ' 11' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 96.7 mtt180 -78.77 -39.7 35.28 Favored 'General case' 0 C--N 1.397 2.631 0 N-CA-C 114.608 1.336 . . . . 0.0 114.608 -176.461 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 5.9 tp -71.48 -35.13 70.72 Favored 'General case' 0 C--N 1.384 2.099 0 O-C-N 124.866 1.354 . . . . 0.0 112.601 -178.194 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 13.6 tp -76.1 -67.11 0.71 Allowed 'General case' 0 C--N 1.382 1.997 0 O-C-N 124.753 1.283 . . . . 0.0 112.757 -177.451 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' MK8 . . . . . 0.623 ' HG ' ' O ' ' A' ' 7' ' ' MK8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -66.66 -40.98 88.89 Favored 'General case' 0 C--N 1.384 2.07 0 O-C-N 124.544 1.152 . . . . 0.0 111.172 -179.345 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 68.3 m -72.88 -43.69 62.21 Favored 'General case' 0 C--N 1.386 2.165 0 O-C-N 125.548 1.78 . . . . 0.0 110.272 -179.792 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 122.339 -0.226 . . . . 0.0 . . . . . . . . . . 0 0 . 1 stop_ save_