data_2pco_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 2pco _Structure_validation_residue.Date_analyzed 2016-10-08 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.297 -0.26 . . . . 0.0 110.297 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -71.5 -29.1 64.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 110.311 178.555 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 21.0 tttt -73.63 -37.04 65.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.353 178.632 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 43.7 mt -70.88 -34.54 71.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 178.276 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -66.82 -41.96 86.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.348 177.248 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.62 -41.07 93.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.924 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 42.5 tp -60.84 -51.25 70.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.319 179.111 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.5 mtt180 -53.17 -54.83 30.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.421 1.075 . . . . 0.0 110.33 178.625 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 25.1 t-20 -54.97 -46.48 75.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.316 -176.522 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.56 -38.99 91.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.261 -174.941 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.8 tp -65.76 -41.01 92.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 -177.628 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.1 tttt -68.27 -36.28 79.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 109.29 -178.662 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.6 tttt -63.62 -43.09 97.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 109.285 178.427 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 96.7 mttt . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 109.259 -177.091 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 110.336 -0.246 . . . . 0.0 110.336 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.7 mtt180 -73.67 -26.04 60.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 110.267 176.426 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 20.9 tttt -73.14 -38.64 66.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.331 176.856 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 31.6 mt -71.51 -32.53 68.3 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.44 1.088 . . . . 0.0 109.36 178.826 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -66.48 -41.84 88.34 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.511 1.132 . . . . 0.0 109.237 175.199 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -65.39 -37.74 87.89 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.458 1.099 . . . . 0.0 109.317 179.591 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 28.5 tp -61.12 -49.82 75.7 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.43 1.081 . . . . 0.0 109.257 177.832 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.4 ttt180 -52.65 -54.76 28.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 110.271 176.35 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.4 t-20 -56.37 -45.71 80.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.404 1.065 . . . . 0.0 109.32 -174.513 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.9 -40.31 91.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 109.325 -176.562 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 65.6 tp -64.31 -39.67 94.37 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 0.0 109.345 -176.826 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.4 tttt -66.24 -36.63 83.53 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 1.152 . . . . 0.0 109.324 -178.28 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 57.8 mtpt -69.38 -32.9 72.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.299 -179.53 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.7 mttt . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.305 179.605 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 81.9 mtp180 . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -74.69 -31.98 62.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.453 1.095 . . . . 0.0 110.282 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 84.1 mttt -68.28 -39.88 81.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.295 176.214 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 30.4 mt -70.76 -33.76 71.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 109.255 -179.424 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -65.3 -42.05 93.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.43 1.081 . . . . 0.0 109.305 175.863 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.8 tttt -65.63 -38.18 88.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 109.291 -179.86 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 29.1 tp -60.73 -50.36 73.79 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.505 1.128 . . . . 0.0 109.256 178.028 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.4 ttt180 -52.93 -54.66 31.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.12 . . . . 0.0 110.299 177.053 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.4 t-20 -56.28 -45.0 80.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.571 1.169 . . . . 0.0 109.305 -175.361 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.7 -36.54 80.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.35 -174.906 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 63.7 tp -67.0 -41.88 85.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.282 -178.789 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 87.3 tttt -67.82 -36.28 80.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.278 -178.807 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.7 tttt -67.42 -35.99 80.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.245 178.642 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 76.2 tttt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.335 179.779 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 73.9 ttt180 . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 110.305 -0.257 . . . . 0.0 110.305 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -69.7 -33.83 73.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.123 . . . . 0.0 110.287 179.73 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.7 mttt -70.46 -39.38 74.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.284 178.798 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 31.0 mt -70.91 -33.49 70.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 -179.503 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -66.88 -41.81 86.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 109.359 176.589 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -64.4 -39.46 93.9 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 179.027 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 30.8 tp -60.6 -50.18 74.57 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 109.312 178.856 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.3 ttt180 -53.39 -54.75 32.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.438 1.086 . . . . 0.0 110.31 177.347 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 55.3 t30 -57.64 -43.75 85.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.585 1.178 . . . . 0.0 109.302 -174.16 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.87 -40.17 87.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 109.298 -176.511 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 66.4 tp -63.75 -40.22 96.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.161 . . . . 0.0 109.309 -178.674 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.4 tttt -66.32 -43.52 85.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.262 -179.175 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 80.8 tttt -61.06 -38.86 87.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 109.298 -178.392 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 97.1 mttt . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.394 1.059 . . . . 0.0 109.302 -176.795 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 110.305 -0.257 . . . . 0.0 110.305 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 92.1 mtt180 -75.87 -29.16 58.43 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 0.0 110.329 -179.788 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 81.8 mttt -70.62 -37.97 73.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.432 1.083 . . . . 0.0 109.34 176.175 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 53.2 mt -68.18 -36.93 80.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.551 1.157 . . . . 0.0 109.292 177.582 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.3 tttt -65.85 -41.39 91.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.334 178.558 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -65.89 -41.32 91.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.55 1.156 . . . . 0.0 109.311 -179.414 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 38.4 tp -61.28 -51.05 70.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.292 179.646 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.5 mtt180 -54.28 -55.08 31.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 110.294 178.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 25.5 t-20 -54.68 -46.69 74.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.449 1.093 . . . . 0.0 109.276 -176.76 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.08 -39.9 93.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.127 . . . . 0.0 109.277 -174.842 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 62.9 tp -65.44 -41.36 93.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.097 . . . . 0.0 109.253 -177.491 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -67.17 -34.94 78.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 109.307 -179.033 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.3 tttm -67.04 -37.82 84.78 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 109.274 179.364 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.6 mttt . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 179.998 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.302 -0.259 . . . . 0.0 110.302 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 96.3 mtt180 -74.86 -29.05 60.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 110.342 -179.173 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.4 mttt -70.25 -35.73 74.0 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 176.173 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 43.8 mt -70.86 -35.28 72.34 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 1.136 . . . . 0.0 109.312 177.679 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -66.01 -40.9 91.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 177.026 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.71 -41.15 92.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 109.329 179.871 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 45.6 tp -59.68 -52.57 64.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.298 178.461 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 62.5 mtt180 -52.04 -54.91 24.48 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.552 1.158 . . . . 0.0 110.347 178.382 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 21.7 t-20 -54.29 -47.76 72.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.29 -176.685 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.92 -34.81 77.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.283 -173.525 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 54.6 tp -69.38 -38.91 78.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.294 -175.943 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 38.5 ttmt -67.32 -37.46 83.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.37 177.512 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.1 tttm -61.7 -36.39 80.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.277 179.041 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.5 mttt . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 109.345 -178.053 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.267 -0.271 . . . . 0.0 110.267 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -70.69 -30.73 67.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 0.0 110.321 177.158 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 21.0 tttt -72.91 -36.53 67.3 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 0.0 109.293 179.281 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 38.3 mt -72.75 -32.14 65.44 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.319 178.851 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -67.4 -41.01 85.63 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 175.686 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.8 tttt -65.31 -40.86 94.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.341 179.015 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 35.4 tp -60.74 -50.94 71.44 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.121 . . . . 0.0 109.275 178.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.7 mtt180 -53.19 -55.0 27.76 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.456 1.097 . . . . 0.0 110.327 178.518 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.6 t-20 -55.55 -46.3 77.15 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.255 -176.29 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.43 -39.09 91.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 109.269 -174.928 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 63.9 tp -64.64 -44.09 91.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.128 . . . . 0.0 109.304 -178.098 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 60.9 tttp -65.3 -36.83 85.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 109.234 -178.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.0 tttt -64.47 -38.64 91.72 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.47 1.107 . . . . 0.0 109.253 179.182 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 56.5 mmtt . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 109.265 -176.731 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 81.4 mtp180 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.325 -0.25 . . . . 0.0 110.325 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.0 mtt180 -67.59 -34.82 77.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.239 178.18 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 52.5 mttm -72.58 -35.35 67.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 -178.937 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 29.0 mt -68.98 -37.18 78.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 109.331 177.447 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -64.57 -42.72 95.46 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.45 1.094 . . . . 0.0 109.228 177.948 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.1 tttt -65.21 -39.55 92.93 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.576 1.173 . . . . 0.0 109.228 -179.723 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 34.4 tp -60.78 -50.62 72.7 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 179.577 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.7 ttt180 -53.91 -54.71 35.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 110.283 177.75 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 18.8 t30 -55.59 -45.63 77.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 109.327 -175.104 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.89 -40.67 91.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.407 1.067 . . . . 0.0 109.334 -176.893 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 68.9 tp -64.54 -38.47 91.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.557 1.161 . . . . 0.0 109.32 -175.392 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 60.1 mtpt -65.51 -41.73 92.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 -177.819 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 26.7 mtpt -68.19 -36.27 79.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.259 -178.264 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 57.9 mttm . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 -179.969 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 89.1 mtm180 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -72.9 -26.87 61.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.278 176.369 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 20.9 tttt -73.15 -36.58 66.68 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.483 1.115 . . . . 0.0 109.322 177.536 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 44.4 mt -72.24 -33.27 67.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.105 . . . . 0.0 109.284 178.583 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.1 tttt -65.7 -41.81 91.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.312 175.205 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.65 -38.3 88.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 179.596 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 28.2 tp -60.75 -49.52 77.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 177.948 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.3 ttt180 -53.13 -54.77 30.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.436 1.085 . . . . 0.0 110.259 176.944 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.4 t-20 -56.43 -45.5 80.72 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.513 1.133 . . . . 0.0 109.362 -174.927 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.17 -39.87 90.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.557 1.16 . . . . 0.0 109.298 -175.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 63.8 tp -64.3 -41.92 96.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.257 -177.688 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -67.08 -35.35 79.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 109.272 -178.706 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.3 tttt -65.53 -37.52 86.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 109.294 178.926 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.6 mttt . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -178.49 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 82.4 mtp180 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.241 -0.281 . . . . 0.0 110.241 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.7 mtt180 -69.77 -33.9 73.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.469 1.105 . . . . 0.0 110.352 174.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 46.7 mtpt -66.49 -42.54 87.28 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 0.0 109.241 178.117 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 15.6 mt -66.53 -36.01 81.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 109.249 -179.704 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -67.3 -44.73 78.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.423 1.077 . . . . 0.0 109.336 -178.533 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 92.3 mttt -73.23 -32.93 65.04 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.537 1.148 . . . . 0.0 109.232 -175.673 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 47.4 tp -62.64 -51.64 66.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.448 1.092 . . . . 0.0 109.324 175.181 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 57.7 mtt180 -51.71 -54.97 22.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 110.362 176.351 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 21.2 t-20 -54.98 -46.68 75.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -175.787 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.69 -39.55 91.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.134 . . . . 0.0 109.272 -176.11 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 67.6 tp -66.31 -38.62 88.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.242 -175.191 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.1 tttt -67.43 -38.83 85.17 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 109.288 -178.516 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 88.2 mttt -65.96 -37.27 85.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.268 179.911 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 58.2 mmtt . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.573 1.171 . . . . 0.0 109.321 -174.437 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 39.9 ttm180 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.244 -0.28 . . . . 0.0 110.244 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 93.0 mtt180 -65.21 -27.4 68.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 110.286 166.512 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 21.4 tttt -67.17 -31.5 71.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.095 . . . . 0.0 109.275 174.782 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 58.0 mt -92.68 15.06 15.3 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.46 1.1 . . . . 0.0 109.289 -177.457 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.6 mttt -124.15 28.81 6.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 109.29 163.278 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.5 tttt -144.33 -56.32 0.36 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.364 178.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 16.7 tp -64.29 -47.7 78.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 173.609 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.2 ttt180 -58.85 -54.55 45.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.093 . . . . 0.0 110.335 177.005 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.7 t-20 -54.0 -46.06 71.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.257 -176.938 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.19 -43.19 92.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.428 1.08 . . . . 0.0 109.294 -175.835 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 66.2 tp -61.08 -43.09 99.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 109.276 -178.228 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -66.92 -37.05 83.61 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.478 1.111 . . . . 0.0 109.262 -177.46 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.7 tttt -64.58 -35.91 82.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.472 1.107 . . . . 0.0 109.304 178.717 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 13.8 mptt . . . . . 0 C--N 1.326 -0.424 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 -178.292 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.381 -0.229 . . . . 0.0 110.381 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 66.9 mtp180 -74.46 -30.29 61.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 110.302 -178.693 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.2 mttt -71.05 -35.61 72.02 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.582 1.176 . . . . 0.0 109.301 177.07 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 24.3 mt -71.65 -34.86 70.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.444 1.09 . . . . 0.0 109.309 178.044 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -65.55 -40.51 92.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.252 176.26 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -66.16 -38.88 89.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.445 1.091 . . . . 0.0 109.293 179.515 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 30.5 tp -60.46 -50.0 75.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 178.057 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.5 ttt180 -53.52 -54.73 33.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.153 . . . . 0.0 110.254 177.344 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.8 t-20 -55.5 -46.86 76.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 -175.568 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.54 -40.54 95.77 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 -175.928 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 65.9 tp -64.29 -39.51 94.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.448 1.093 . . . . 0.0 109.353 -177.483 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -68.34 -37.85 80.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.445 1.09 . . . . 0.0 109.255 -177.154 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 51.1 mtpt -68.81 -36.69 78.55 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.575 1.172 . . . . 0.0 109.311 -179.921 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.1 mttt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.573 1.171 . . . . 0.0 109.292 179.059 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 75.1 ttt180 . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.357 -0.238 . . . . 0.0 110.357 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -66.7 -37.56 84.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 110.257 178.395 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 40.4 mmtt -64.67 -43.13 94.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 178.284 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 34.1 mt -66.97 -37.71 84.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 109.32 -178.473 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.5 tttt -64.19 -44.82 90.79 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 1.099 . . . . 0.0 109.311 -179.766 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 86.9 tttt -67.98 -36.2 79.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.362 -177.555 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 42.9 tp -60.87 -50.97 71.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 177.781 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.2 ttt180 -53.19 -54.74 31.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.33 177.005 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.9 t-20 -56.02 -45.93 78.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.292 -174.799 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.61 -39.58 88.44 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 -175.671 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 66.4 tp -64.77 -40.81 95.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.225 -177.535 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -69.49 -35.64 75.74 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 0.0 109.285 -177.569 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.0 tttt -68.24 -38.08 81.47 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.555 1.159 . . . . 0.0 109.32 179.422 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 58.8 mmtt . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.537 1.148 . . . . 0.0 109.27 -178.703 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 110.277 -0.268 . . . . 0.0 110.277 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 95.0 mtt-85 -71.32 -34.15 70.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.332 178.919 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 82.3 mttt -71.06 -37.68 72.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 109.32 178.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 35.1 mt -71.37 -34.67 70.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.256 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 77.6 tttt -65.14 -41.8 94.43 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.591 1.182 . . . . 0.0 109.323 175.73 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.6 -37.29 86.19 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.415 1.072 . . . . 0.0 109.298 179.525 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 22.8 tp -61.31 -49.22 77.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 179.235 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 5.3 ttm180 -56.49 -54.69 42.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 110.319 177.754 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.0 t-20 -54.62 -45.16 73.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.59 1.181 . . . . 0.0 109.343 -176.202 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.19 -40.45 86.54 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.578 1.174 . . . . 0.0 109.264 -175.197 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 65.7 tp -63.04 -42.12 99.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.127 . . . . 0.0 109.266 -178.11 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 58.7 mtpt -68.39 -33.73 74.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 109.294 -178.565 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.4 tttt -67.65 -35.85 79.65 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.305 179.172 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.2 mttt . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 109.299 178.967 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.252 -0.277 . . . . 0.0 110.252 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -74.36 -30.7 62.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 110.341 -179.659 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.9 mttt -69.92 -37.43 75.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.26 176.349 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 56.9 mt -71.0 -33.8 70.74 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.426 1.079 . . . . 0.0 109.308 179.188 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -66.69 -41.56 87.88 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.258 176.847 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.8 tttt -65.36 -41.03 94.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.444 1.09 . . . . 0.0 109.252 179.58 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 40.6 tp -60.84 -51.01 71.13 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.588 1.18 . . . . 0.0 109.296 179.286 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.6 mtt180 -52.93 -55.22 24.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.319 178.284 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.4 t-20 -55.55 -46.66 77.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 109.329 -175.83 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.82 -38.32 88.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 -175.445 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 65.3 tp -66.56 -39.88 88.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.324 -176.584 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 60.9 tttp -67.3 -40.73 86.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 109.279 -178.175 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 58.6 mtpt -60.75 -44.9 96.11 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.465 1.103 . . . . 0.0 109.331 177.878 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 63.0 mttm . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.516 1.135 . . . . 0.0 109.288 -174.288 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.255 -0.276 . . . . 0.0 110.255 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -67.4 -36.31 81.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 110.316 176.952 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 48.6 mtpt -66.7 -40.63 88.58 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.527 1.142 . . . . 0.0 109.332 178.711 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 43.0 mt -68.63 -35.84 77.82 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.263 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 86.3 tttt -67.01 -41.44 86.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 179.403 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -67.36 -40.04 85.74 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.137 . . . . 0.0 109.33 -178.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 45.4 tp -61.29 -51.18 69.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 178.642 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.0 mtt180 -53.44 -55.0 28.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.136 . . . . 0.0 110.302 178.558 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 25.4 t-20 -54.89 -46.81 74.84 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -176.556 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.32 -39.3 92.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 109.272 -174.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 62.7 tp -65.72 -41.19 92.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.561 1.163 . . . . 0.0 109.32 -177.335 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -66.6 -35.8 81.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.33 -179.559 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 34.1 ttpt -66.36 -37.5 85.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.324 179.344 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.5 mttt . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 179.719 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.7 mtt180 -73.26 -25.55 60.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 110.267 176.217 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -72.33 -41.43 66.51 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 176.02 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 35.8 mt -69.93 -31.77 69.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.434 1.084 . . . . 0.0 109.346 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -67.41 -42.94 82.41 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 109.352 176.161 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -65.15 -39.59 93.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.461 1.101 . . . . 0.0 109.274 179.829 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 28.7 tp -62.73 -49.45 75.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.557 1.161 . . . . 0.0 109.285 179.57 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 62.2 mtt180 -53.41 -55.39 25.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.106 . . . . 0.0 110.259 177.717 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 25.3 t-20 -55.3 -46.69 76.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 109.328 -176.314 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.69 -39.67 94.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 -175.505 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.5 tp -65.61 -40.17 92.32 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 -177.324 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -69.38 -34.79 75.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.448 1.093 . . . . 0.0 109.315 -178.51 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 82.1 tttt -67.86 -38.27 82.89 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.474 1.109 . . . . 0.0 109.24 179.773 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 96.3 mttt . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 -179.312 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -69.76 -33.46 72.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 110.323 177.508 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.1 mttt -69.49 -39.05 77.86 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.116 . . . . 0.0 109.33 178.502 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 45.0 mt -68.92 -35.84 77.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.33 178.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -65.43 -41.11 93.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 177.55 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -65.93 -38.84 89.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 0.0 109.266 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 28.4 tp -60.85 -50.23 74.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.499 1.124 . . . . 0.0 109.272 178.479 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 8.2 ttt85 -53.42 -54.67 33.47 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 177.218 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.2 t-20 -56.16 -44.57 79.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 -175.411 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.1 -38.12 85.1 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.534 1.146 . . . . 0.0 109.228 -175.383 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.3 tp -65.1 -41.67 94.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.436 1.085 . . . . 0.0 109.317 -178.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 57.1 mtpt -68.73 -33.53 74.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.157 . . . . 0.0 109.254 -178.873 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.6 tttt -62.13 -40.76 97.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.431 1.082 . . . . 0.0 109.278 176.925 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.8 mttt . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.487 1.117 . . . . 0.0 109.306 -176.73 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.281 -0.266 . . . . 0.0 110.281 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -70.01 -35.34 74.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 110.301 178.701 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 49.7 mttm -73.0 -35.68 66.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.269 -179.559 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 34.2 mt -70.83 -34.03 71.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.314 178.556 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -67.34 -41.42 85.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.348 177.21 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -67.31 -38.07 84.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 109.306 -179.351 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 50.3 tp -61.98 -52.27 64.7 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.493 1.121 . . . . 0.0 109.224 178.086 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 60.8 mtt180 -52.15 -54.98 24.01 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.594 1.184 . . . . 0.0 110.323 177.691 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.3 t-20 -54.18 -46.77 72.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.105 . . . . 0.0 109.3 -176.455 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.41 -36.97 82.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 0.0 109.334 -175.072 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.6 tp -69.76 -36.2 75.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.421 1.076 . . . . 0.0 109.332 -174.168 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 84.8 tttt -61.83 -34.33 75.76 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.54 1.15 . . . . 0.0 109.36 -179.424 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.7 tttt -67.1 -29.53 69.31 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.525 1.141 . . . . 0.0 109.36 -178.33 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 97.7 mttt . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 0.0 109.228 -179.089 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 96.1 mtt180 -77.03 -27.36 54.46 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.466 1.103 . . . . 0.0 110.31 -179.513 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.5 mttt -69.57 -37.16 76.87 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.572 1.17 . . . . 0.0 109.294 174.651 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 38.2 mt -70.49 -34.78 72.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.342 178.152 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.1 tttt -66.11 -40.36 90.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.335 176.882 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.88 -41.11 91.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.569 1.168 . . . . 0.0 109.288 179.695 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 35.4 tp -60.56 -50.95 71.47 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.296 178.728 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 62.0 mtt180 -53.42 -54.95 29.39 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.533 1.146 . . . . 0.0 110.328 178.853 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 49.8 t30 -55.23 -46.41 76.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 109.298 -176.862 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.16 -38.75 92.16 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 109.307 -175.554 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.6 tp -67.08 -39.77 86.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 -177.794 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.8 tttt -65.06 -38.78 91.91 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 0.0 109.357 -179.749 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 59.1 mtpt -68.52 -32.44 72.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.294 179.022 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 70.1 tttt . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.548 1.155 . . . . 0.0 109.364 177.866 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 31.6 t . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.99 -0.374 . . . . 0.0 109.99 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 68.3 mtt -85.82 -24.49 26.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 1.094 . . . . 0.0 111.004 174.716 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 49.2 p90 -103.87 142.98 33.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 108.001 -177.617 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 13.3 p -74.42 166.46 23.47 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 110.007 174.074 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -51.72 -46.78 53.94 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.491 1.119 . . . . 0.0 110.996 179.388 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 15.4 ttt -77.71 122.71 25.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.554 0.797 . . . . 0.0 111.0 170.097 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 13.4 t90 -154.84 -60.26 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 107.989 -177.133 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 -65.74 -37.24 85.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.297 -178.019 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -71.5 -29.1 64.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 110.311 178.555 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 21.0 tttt -73.63 -37.04 65.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.353 178.632 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 43.7 mt -70.88 -34.54 71.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 178.276 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -66.82 -41.96 86.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.348 177.248 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.62 -41.07 93.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.924 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 42.5 tp -60.84 -51.25 70.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.319 179.111 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.5 mtt180 -53.17 -54.83 30.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.421 1.075 . . . . 0.0 110.33 178.625 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 25.1 t-20 -54.97 -46.48 75.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.316 -176.522 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.56 -38.99 91.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.261 -174.941 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.8 tp -65.76 -41.01 92.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 -177.628 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.1 tttt -68.27 -36.28 79.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 109.29 -178.662 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.6 tttt -63.62 -43.09 97.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 109.285 178.427 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 96.7 mttt -71.21 -35.62 71.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 109.259 -177.091 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 54.6 tp -70.72 -43.06 69.72 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.508 1.13 . . . . 0.0 109.282 -175.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 86.9 tttt -77.18 -58.08 3.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 109.265 -175.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 158.41 -73.04 0.23 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.477 1.111 . . . . 0.0 111.008 -176.057 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 38.4 tt0 -162.62 -61.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.532 0.784 . . . . 0.0 110.325 -178.899 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 54.6 mtmt . . . . . 0 C--O 1.208 -1.096 0 O-C-N 124.48 1.112 . . . . 0.0 109.254 -173.758 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 62.4 p . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.947 -0.39 . . . . 0.0 109.947 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 68.1 mtt -75.3 -33.37 61.18 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.396 1.06 . . . . 0.0 110.997 179.73 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 6.1 m-90 -104.65 155.76 18.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 0.0 107.96 -174.273 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 31.6 t -152.41 142.32 22.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 0.0 109.972 177.332 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 72.15 -80.55 0.6 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.56 1.162 . . . . 0.0 111.026 -173.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 60.8 mtt -104.75 147.06 28.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 0.79 . . . . 0.0 110.985 179.601 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 11.2 t90 -147.23 -61.31 0.28 Allowed 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 107.952 -1.129 . . . . 0.0 107.952 168.217 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -68.6 -36.5 78.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 0.0 110.336 175.267 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.7 mtt180 -73.67 -26.04 60.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 110.267 176.426 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 20.9 tttt -73.14 -38.64 66.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.331 176.856 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 31.6 mt -71.51 -32.53 68.3 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.44 1.088 . . . . 0.0 109.36 178.826 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -66.48 -41.84 88.34 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.511 1.132 . . . . 0.0 109.237 175.199 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -65.39 -37.74 87.89 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.458 1.099 . . . . 0.0 109.317 179.591 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 28.5 tp -61.12 -49.82 75.7 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.43 1.081 . . . . 0.0 109.257 177.832 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.4 ttt180 -52.65 -54.76 28.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 110.271 176.35 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.4 t-20 -56.37 -45.71 80.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.404 1.065 . . . . 0.0 109.32 -174.513 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.9 -40.31 91.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 109.325 -176.562 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 65.6 tp -64.31 -39.67 94.37 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 0.0 109.345 -176.826 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.4 tttt -66.24 -36.63 83.53 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 1.152 . . . . 0.0 109.324 -178.28 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 57.8 mtpt -69.38 -32.9 72.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.299 -179.53 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.7 mttt -70.95 -41.43 71.13 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.305 179.605 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 46.6 mt -70.43 -35.88 73.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 -178.342 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 80.4 tttt -73.57 -37.99 65.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 109.311 179.399 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 80.15 39.01 16.98 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.481 1.113 . . . . 0.0 111.02 -168.821 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 32.7 tt0 -76.93 -58.73 3.12 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 0.762 . . . . 0.0 110.331 -173.367 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 86.0 tttt . . . . . 0 C--O 1.209 -1.037 0 O-C-N 124.506 1.129 . . . . 0.0 109.288 -177.377 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 48.6 m . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.024 -0.362 . . . . 0.0 110.024 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 68.1 mtt -75.88 -32.3 59.63 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.591 1.182 . . . . 0.0 111.0 -179.322 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 7.4 m-90 -101.52 151.08 22.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 108.032 -171.156 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 33.3 t -156.06 157.56 36.29 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.509 1.131 . . . . 0.0 109.983 -178.483 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 77.82 -91.04 1.08 Allowed Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.527 1.142 . . . . 0.0 110.952 178.528 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 25.5 ptm -160.16 34.79 0.17 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.557 0.798 . . . . 0.0 110.97 178.55 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 10.6 t90 -69.96 -32.21 70.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 107.998 -175.394 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 81.9 mtp180 -66.34 -35.74 81.12 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 110.292 179.944 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -74.69 -31.98 62.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.453 1.095 . . . . 0.0 110.282 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 84.1 mttt -68.28 -39.88 81.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.295 176.214 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 30.4 mt -70.76 -33.76 71.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 109.255 -179.424 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -65.3 -42.05 93.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.43 1.081 . . . . 0.0 109.305 175.863 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.8 tttt -65.63 -38.18 88.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 109.291 -179.86 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 29.1 tp -60.73 -50.36 73.79 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.505 1.128 . . . . 0.0 109.256 178.028 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.4 ttt180 -52.93 -54.66 31.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.12 . . . . 0.0 110.299 177.053 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.4 t-20 -56.28 -45.0 80.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.571 1.169 . . . . 0.0 109.305 -175.361 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.7 -36.54 80.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.35 -174.906 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 63.7 tp -67.0 -41.88 85.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.282 -178.789 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 87.3 tttt -67.82 -36.28 80.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.278 -178.807 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.7 tttt -67.42 -35.99 80.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.245 178.642 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 76.2 tttt -66.36 -42.84 87.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.335 179.779 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 36.5 mt -72.08 -47.19 53.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.294 -173.512 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 86.3 tttt -78.46 -49.55 13.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.37 -173.153 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 90.05 55.73 1.94 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.505 1.128 . . . . 0.0 111.055 179.709 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 47.2 mt-10 -87.36 157.95 19.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 0.771 . . . . 0.0 110.301 175.778 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 88.2 tttt . . . . . 0 C--O 1.209 -1.043 0 O-C-N 124.474 1.109 . . . . 0.0 109.233 174.447 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 63.9 m . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.988 -0.375 . . . . 0.0 109.988 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 18.5 mmt -74.13 134.25 42.85 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.106 . . . . 0.0 111.029 -177.13 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 2.2 m95 57.01 55.01 6.41 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.565 1.165 . . . . 0.0 108.01 176.782 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 33.1 t -139.26 148.95 43.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 110.002 179.392 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 69.27 -145.95 43.49 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.478 1.111 . . . . 0.0 110.97 -175.689 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 66.8 mtt -76.55 73.32 3.26 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 0.759 . . . . 0.0 111.01 174.781 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 6.8 t90 -150.94 -58.4 0.17 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 108.007 -178.725 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 73.9 ttt180 -63.45 -36.89 85.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 1.153 . . . . 0.0 110.305 174.303 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -69.7 -33.83 73.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.123 . . . . 0.0 110.287 179.73 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.7 mttt -70.46 -39.38 74.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.284 178.798 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 31.0 mt -70.91 -33.49 70.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 -179.503 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -66.88 -41.81 86.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 109.359 176.589 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -64.4 -39.46 93.9 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 179.027 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 30.8 tp -60.6 -50.18 74.57 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 109.312 178.856 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.3 ttt180 -53.39 -54.75 32.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.438 1.086 . . . . 0.0 110.31 177.347 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 55.3 t30 -57.64 -43.75 85.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.585 1.178 . . . . 0.0 109.302 -174.16 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.87 -40.17 87.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 109.298 -176.511 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 66.4 tp -63.75 -40.22 96.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.161 . . . . 0.0 109.309 -178.674 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.4 tttt -66.32 -43.52 85.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.262 -179.175 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 80.8 tttt -61.06 -38.86 87.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 109.298 -178.392 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 97.1 mttt -75.95 -34.8 59.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.394 1.059 . . . . 0.0 109.302 -176.795 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 56.8 tp -68.95 -43.02 75.88 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.493 1.121 . . . . 0.0 109.275 -176.212 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 83.0 tttt -72.48 -39.5 67.65 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.492 1.12 . . . . 0.0 109.278 176.796 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 88.07 49.68 3.7 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.451 1.094 . . . . 0.0 111.007 177.689 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 48.0 mt-10 -87.23 154.5 20.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 0.762 . . . . 0.0 110.312 177.803 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 98.4 mttt . . . . . 0 C--O 1.208 -1.126 0 O-C-N 124.548 1.155 . . . . 0.0 109.272 178.997 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 73.9 p . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.025 -0.361 . . . . 0.0 110.025 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 20.4 mmt -70.52 156.14 39.8 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.456 1.098 . . . . 0.0 111.02 179.166 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 24.1 m-90 -110.64 163.36 13.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.612 1.195 . . . . 0.0 107.982 -176.095 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 83.7 p -155.26 163.71 39.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 110.021 -178.94 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 95.35 83.39 1.63 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.446 1.092 . . . . 0.0 110.994 -179.253 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 53.5 mtt 53.94 35.91 23.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 0.751 . . . . 0.0 111.05 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 18.2 t90 -67.24 -45.5 76.54 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 1.126 . . . . 0.0 108.003 -172.712 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -67.65 -34.23 76.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 0.0 110.305 -175.453 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 92.1 mtt180 -75.87 -29.16 58.43 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 0.0 110.329 -179.788 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 81.8 mttt -70.62 -37.97 73.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.432 1.083 . . . . 0.0 109.34 176.175 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 53.2 mt -68.18 -36.93 80.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.551 1.157 . . . . 0.0 109.292 177.582 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.3 tttt -65.85 -41.39 91.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.334 178.558 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -65.89 -41.32 91.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.55 1.156 . . . . 0.0 109.311 -179.414 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 38.4 tp -61.28 -51.05 70.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.292 179.646 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.5 mtt180 -54.28 -55.08 31.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 110.294 178.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 25.5 t-20 -54.68 -46.69 74.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.449 1.093 . . . . 0.0 109.276 -176.76 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.08 -39.9 93.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.127 . . . . 0.0 109.277 -174.842 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 62.9 tp -65.44 -41.36 93.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.097 . . . . 0.0 109.253 -177.491 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -67.17 -34.94 78.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 109.307 -179.033 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.3 tttm -67.04 -37.82 84.78 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 109.274 179.364 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.6 mttt -67.82 -42.22 81.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 43.3 mt -70.0 -32.68 70.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.122 . . . . 0.0 109.362 -177.878 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 87.5 tttt -68.95 -44.45 72.96 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.548 1.155 . . . . 0.0 109.343 177.821 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 87.6 -63.41 3.88 Favored Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.541 1.15 . . . . 0.0 111.015 -174.063 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 26.7 tt0 57.52 70.66 0.63 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 0.761 . . . . 0.0 110.297 172.257 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 61.6 pttt . . . . . 0 C--O 1.208 -1.13 0 O-C-N 124.461 1.101 . . . . 0.0 109.333 -173.433 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 48.1 m . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.936 -0.394 . . . . 0.0 109.936 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 27.2 ttt -161.75 141.54 10.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.129 . . . . 0.0 111.009 -178.77 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 22.3 m-90 -80.79 74.5 7.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.561 1.163 . . . . 0.0 107.979 173.82 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 37.0 m -69.88 152.98 43.89 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 109.994 -176.868 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 90.03 53.93 2.27 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.371 1.045 . . . . 0.0 111.021 177.929 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 23.8 mmt 48.34 84.27 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 0.745 . . . . 0.0 111.001 -179.046 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 9.4 t90 -51.18 -42.91 61.18 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.937 -1.135 . . . . 0.0 107.937 178.337 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -63.92 -38.65 91.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.129 . . . . 0.0 110.302 -168.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 96.3 mtt180 -74.86 -29.05 60.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 110.342 -179.173 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.4 mttt -70.25 -35.73 74.0 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 176.173 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 43.8 mt -70.86 -35.28 72.34 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 1.136 . . . . 0.0 109.312 177.679 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -66.01 -40.9 91.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 177.026 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.71 -41.15 92.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 109.329 179.871 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 45.6 tp -59.68 -52.57 64.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.298 178.461 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 62.5 mtt180 -52.04 -54.91 24.48 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.552 1.158 . . . . 0.0 110.347 178.382 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 21.7 t-20 -54.29 -47.76 72.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.29 -176.685 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.92 -34.81 77.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.283 -173.525 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 54.6 tp -69.38 -38.91 78.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.294 -175.943 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 38.5 ttmt -67.32 -37.46 83.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.37 177.512 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.1 tttm -61.7 -36.39 80.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.277 179.041 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.5 mttt -73.58 -54.1 8.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 109.345 -178.053 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 97.5 mt -77.75 -54.28 6.54 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.544 1.152 . . . . 0.0 109.306 -167.195 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 53.1 tttm -81.76 -46.59 14.01 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.512 1.133 . . . . 0.0 109.305 -173.245 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 135.78 -50.17 0.86 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.457 1.098 . . . . 0.0 111.003 -176.065 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 39.5 tt0 -161.16 -61.18 0.05 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 0.785 . . . . 0.0 110.325 179.857 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 60.7 pttt . . . . . 0 C--O 1.208 -1.12 0 O-C-N 124.469 1.105 . . . . 0.0 109.311 -170.089 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 50.6 m . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.965 -0.383 . . . . 0.0 109.965 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 65.5 mtt -76.99 159.9 29.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 111.005 -179.263 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 2.3 m95 58.04 65.06 1.37 Allowed 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 107.91 -1.145 . . . . 0.0 107.91 179.477 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 93.6 p -159.17 153.67 24.2 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.115 . . . . 0.0 110.049 178.014 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 66.76 -98.52 0.42 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.464 1.103 . . . . 0.0 110.988 -178.875 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 13.3 tpt -76.68 78.72 3.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.525 0.779 . . . . 0.0 111.054 175.684 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 16.0 t90 -141.58 -58.17 0.48 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.543 1.152 . . . . 0.0 107.965 179.422 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 -63.99 -36.87 85.38 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.567 1.167 . . . . 0.0 110.267 173.852 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -70.69 -30.73 67.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 0.0 110.321 177.158 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 21.0 tttt -72.91 -36.53 67.3 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 0.0 109.293 179.281 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 38.3 mt -72.75 -32.14 65.44 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.319 178.851 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -67.4 -41.01 85.63 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 175.686 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.8 tttt -65.31 -40.86 94.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.341 179.015 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 35.4 tp -60.74 -50.94 71.44 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.121 . . . . 0.0 109.275 178.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.7 mtt180 -53.19 -55.0 27.76 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.456 1.097 . . . . 0.0 110.327 178.518 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.6 t-20 -55.55 -46.3 77.15 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.255 -176.29 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.43 -39.09 91.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 109.269 -174.928 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 63.9 tp -64.64 -44.09 91.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.128 . . . . 0.0 109.304 -178.098 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 60.9 tttp -65.3 -36.83 85.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 109.234 -178.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.0 tttt -64.47 -38.64 91.72 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.47 1.107 . . . . 0.0 109.253 179.182 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 56.5 mmtt -72.83 -35.06 67.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 109.265 -176.731 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 49.8 mt -70.71 -32.96 70.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.263 178.613 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 79.3 tttt -69.27 -37.93 78.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.437 1.086 . . . . 0.0 109.265 175.034 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 99.59 29.58 6.93 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.455 1.097 . . . . 0.0 110.997 179.344 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 45.4 mt-10 53.55 71.57 0.49 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 0.769 . . . . 0.0 110.322 171.312 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 21.0 ptmt . . . . . 0 C--O 1.207 -1.14 0 O-C-N 124.53 1.144 . . . . 0.0 109.328 -173.261 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 49.8 m . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.936 -0.394 . . . . 0.0 109.936 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 56.2 mtt -131.64 162.99 29.08 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.464 1.103 . . . . 0.0 110.965 178.178 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 35.2 p90 -124.78 162.24 24.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 108.016 177.8 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 33.1 t -61.1 158.13 14.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 109.971 -174.298 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 86.9 -71.14 2.8 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.526 1.141 . . . . 0.0 111.029 -171.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 51.6 ttp -60.75 -43.78 97.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 0.778 . . . . 0.0 111.02 175.457 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 10.7 t90 -63.48 -42.48 98.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.569 1.168 . . . . 0.0 108.052 -177.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 81.4 mtp180 -67.2 -38.64 85.68 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.436 1.085 . . . . 0.0 110.325 -175.077 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.0 mtt180 -67.59 -34.82 77.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.239 178.18 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 52.5 mttm -72.58 -35.35 67.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 -178.937 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 29.0 mt -68.98 -37.18 78.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 109.331 177.447 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -64.57 -42.72 95.46 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.45 1.094 . . . . 0.0 109.228 177.948 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.1 tttt -65.21 -39.55 92.93 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.576 1.173 . . . . 0.0 109.228 -179.723 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 34.4 tp -60.78 -50.62 72.7 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 179.577 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.7 ttt180 -53.91 -54.71 35.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 110.283 177.75 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 18.8 t30 -55.59 -45.63 77.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 109.327 -175.104 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.89 -40.67 91.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.407 1.067 . . . . 0.0 109.334 -176.893 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 68.9 tp -64.54 -38.47 91.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.557 1.161 . . . . 0.0 109.32 -175.392 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 60.1 mtpt -65.51 -41.73 92.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 -177.819 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 26.7 mtpt -68.19 -36.27 79.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.259 -178.264 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 57.9 mttm -71.28 -34.59 70.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 54.7 tp -71.84 -41.09 68.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.134 . . . . 0.0 109.279 -178.197 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 60.5 mmtt -77.53 -28.66 52.04 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.543 1.152 . . . . 0.0 109.301 -176.875 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 91.88 22.19 31.35 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.484 1.115 . . . . 0.0 111.063 -177.599 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 51.1 mt-10 -81.12 -35.85 31.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 0.774 . . . . 0.0 110.246 174.844 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 95.8 mttt . . . . . 0 C--O 1.209 -1.068 0 O-C-N 124.517 1.136 . . . . 0.0 109.335 175.359 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 75.7 p . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.068 -0.345 . . . . 0.0 110.068 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 68.7 mtt -78.23 -25.86 47.13 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.567 1.167 . . . . 0.0 111.008 179.537 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 48.2 p90 -99.15 141.48 31.85 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 107.967 -1.123 . . . . 0.0 107.967 -177.487 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 21.8 t -88.76 -15.02 35.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.021 173.845 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 172.52 -54.6 0.17 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.446 1.091 . . . . 0.0 111.011 -179.221 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 17.1 ttt -71.15 114.78 9.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 0.791 . . . . 0.0 110.973 176.048 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 15.8 t90 -139.75 -63.48 0.5 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.581 1.176 . . . . 0.0 107.959 -171.377 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 89.1 mtm180 -68.91 -36.76 78.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.117 . . . . 0.0 110.295 -175.423 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -72.9 -26.87 61.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.278 176.369 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 20.9 tttt -73.15 -36.58 66.68 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.483 1.115 . . . . 0.0 109.322 177.536 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 44.4 mt -72.24 -33.27 67.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.105 . . . . 0.0 109.284 178.583 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.1 tttt -65.7 -41.81 91.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.312 175.205 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.65 -38.3 88.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 179.596 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 28.2 tp -60.75 -49.52 77.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 177.948 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.3 ttt180 -53.13 -54.77 30.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.436 1.085 . . . . 0.0 110.259 176.944 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.4 t-20 -56.43 -45.5 80.72 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.513 1.133 . . . . 0.0 109.362 -174.927 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.17 -39.87 90.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.557 1.16 . . . . 0.0 109.298 -175.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 63.8 tp -64.3 -41.92 96.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.257 -177.688 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -67.08 -35.35 79.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 109.272 -178.706 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.3 tttt -65.53 -37.52 86.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 109.294 178.926 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.6 mttt -70.71 -40.76 72.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -178.49 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 47.1 mt -68.78 -33.78 74.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.345 -178.904 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 85.5 tttt -69.25 -42.84 75.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 0.0 109.237 176.299 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 77.95 41.99 17.31 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.574 1.171 . . . . 0.0 110.984 -172.342 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 28.5 tt0 -73.07 138.51 45.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 0.771 . . . . 0.0 110.279 -174.27 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 61.9 pttt . . . . . 0 C--O 1.21 -1.022 0 O-C-N 124.499 1.124 . . . . 0.0 109.264 -178.067 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 49.5 m . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.006 -0.368 . . . . 0.0 110.006 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 24.0 ttt -156.13 147.74 22.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.416 1.073 . . . . 0.0 111.027 -179.479 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 43.4 p90 -55.68 121.5 9.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 107.974 177.545 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 12.3 p -157.48 142.86 17.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 110.044 -175.56 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 171.96 -84.03 0.08 OUTLIER Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.461 1.101 . . . . 0.0 110.988 -175.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 28.1 ttt -156.33 -59.65 0.1 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 0.769 . . . . 0.0 110.994 -179.832 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 12.2 t90 -163.65 -72.46 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.133 . . . . 0.0 107.97 -176.147 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 82.4 mtp180 -69.14 -30.81 69.13 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.523 1.14 . . . . 0.0 110.241 -176.849 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.7 mtt180 -69.77 -33.9 73.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.469 1.105 . . . . 0.0 110.352 174.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 46.7 mtpt -66.49 -42.54 87.28 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 0.0 109.241 178.117 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 15.6 mt -66.53 -36.01 81.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 109.249 -179.704 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -67.3 -44.73 78.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.423 1.077 . . . . 0.0 109.336 -178.533 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 92.3 mttt -73.23 -32.93 65.04 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.537 1.148 . . . . 0.0 109.232 -175.673 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 47.4 tp -62.64 -51.64 66.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.448 1.092 . . . . 0.0 109.324 175.181 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 57.7 mtt180 -51.71 -54.97 22.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 110.362 176.351 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 21.2 t-20 -54.98 -46.68 75.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -175.787 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.69 -39.55 91.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.134 . . . . 0.0 109.272 -176.11 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 67.6 tp -66.31 -38.62 88.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.242 -175.191 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.1 tttt -67.43 -38.83 85.17 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 109.288 -178.516 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 88.2 mttt -65.96 -37.27 85.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.268 179.911 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 58.2 mmtt -78.37 -39.12 40.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.573 1.171 . . . . 0.0 109.321 -174.437 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 52.8 tp -89.89 -64.88 1.07 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.241 -168.583 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 88.6 mttt -85.06 -30.13 24.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.283 -170.06 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 75.21 47.11 13.66 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.452 1.095 . . . . 0.0 111.005 -171.763 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 38.3 mt-10 54.37 75.07 0.3 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 0.764 . . . . 0.0 110.308 -178.339 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 87.6 tttt . . . . . 0 C--O 1.209 -1.07 0 O-C-N 124.444 1.09 . . . . 0.0 109.257 -174.686 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 50.1 m . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.941 -0.392 . . . . 0.0 109.941 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 62.3 mtt -131.62 167.43 19.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 111.066 -179.754 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 3.0 m95 61.02 64.97 1.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 108.028 176.653 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 20.8 t -84.75 -15.04 46.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.994 -178.585 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -168.43 42.48 0.23 Allowed Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.464 1.103 . . . . 0.0 111.002 176.483 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 28.4 ttt -73.34 131.47 41.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.603 0.826 . . . . 0.0 110.989 -179.289 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 13.1 t90 57.48 38.81 28.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.141 . . . . 0.0 108.0 -179.054 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 39.9 ttm180 -145.52 -47.59 0.22 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.244 178.277 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 93.0 mtt180 -65.21 -27.4 68.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 110.286 166.512 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 21.4 tttt -67.17 -31.5 71.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.095 . . . . 0.0 109.275 174.782 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 58.0 mt -92.68 15.06 15.3 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.46 1.1 . . . . 0.0 109.289 -177.457 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.6 mttt -124.15 28.81 6.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 109.29 163.278 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.5 tttt -144.33 -56.32 0.36 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.364 178.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 16.7 tp -64.29 -47.7 78.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 173.609 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.2 ttt180 -58.85 -54.55 45.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.093 . . . . 0.0 110.335 177.005 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.7 t-20 -54.0 -46.06 71.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.257 -176.938 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.19 -43.19 92.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.428 1.08 . . . . 0.0 109.294 -175.835 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 66.2 tp -61.08 -43.09 99.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 109.276 -178.228 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -66.92 -37.05 83.61 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.478 1.111 . . . . 0.0 109.262 -177.46 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.7 tttt -64.58 -35.91 82.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.472 1.107 . . . . 0.0 109.304 178.717 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 13.8 mptt -71.08 -41.13 71.07 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 -178.292 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 47.5 mt -69.69 -38.85 77.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.44 1.088 . . . . 0.0 109.308 -177.106 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -83.52 -65.03 1.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.442 1.089 . . . . 0.0 109.326 -173.049 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -99.07 -63.06 0.84 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.535 1.147 . . . . 0.0 110.998 -166.363 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 48.6 mt-10 -85.72 65.69 9.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 0.782 . . . . 0.0 110.343 -169.031 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 98.4 mttt . . . . . 0 C--O 1.208 -1.094 0 O-C-N 124.508 1.13 . . . . 0.0 109.257 178.389 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 20.0 p . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 110.007 -0.368 . . . . 0.0 110.007 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 27.3 ttt -64.61 -52.0 59.72 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.504 1.127 . . . . 0.0 111.051 178.219 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 19.7 m-90 -93.63 74.27 4.35 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.477 1.11 . . . . 0.0 108.031 176.848 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 66.5 m -72.77 155.58 39.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.967 -179.048 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 80.48 56.68 3.11 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.553 1.158 . . . . 0.0 111.033 177.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 22.5 mmt 54.53 88.22 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 0.749 . . . . 0.0 110.974 173.758 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 9.2 t90 -61.54 -35.19 77.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 107.946 -176.832 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -64.24 -38.98 92.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.137 . . . . 0.0 110.381 -174.891 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 66.9 mtp180 -74.46 -30.29 61.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 110.302 -178.693 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.2 mttt -71.05 -35.61 72.02 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.582 1.176 . . . . 0.0 109.301 177.07 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 24.3 mt -71.65 -34.86 70.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.444 1.09 . . . . 0.0 109.309 178.044 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -65.55 -40.51 92.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.252 176.26 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -66.16 -38.88 89.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.445 1.091 . . . . 0.0 109.293 179.515 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 30.5 tp -60.46 -50.0 75.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 178.057 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.5 ttt180 -53.52 -54.73 33.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.153 . . . . 0.0 110.254 177.344 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.8 t-20 -55.5 -46.86 76.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 -175.568 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.54 -40.54 95.77 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 -175.928 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 65.9 tp -64.29 -39.51 94.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.448 1.093 . . . . 0.0 109.353 -177.483 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -68.34 -37.85 80.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.445 1.09 . . . . 0.0 109.255 -177.154 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 51.1 mtpt -68.81 -36.69 78.55 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.575 1.172 . . . . 0.0 109.311 -179.921 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.1 mttt -68.87 -36.91 78.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.573 1.171 . . . . 0.0 109.292 179.059 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 56.0 tp -70.08 -39.76 75.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 109.302 -179.5 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 84.3 tttt -75.3 -34.87 61.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 109.288 -176.84 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 87.63 27.41 27.13 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.527 1.142 . . . . 0.0 110.993 -169.723 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 30.6 tt0 -87.97 139.74 30.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 0.761 . . . . 0.0 110.309 -177.472 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 98.5 mttt . . . . . 0 C--O 1.208 -1.103 0 O-C-N 124.469 1.106 . . . . 0.0 109.312 -177.658 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 46.3 t . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.98 -0.378 . . . . 0.0 109.98 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 63.9 mtt -81.72 166.78 19.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.998 169.092 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 31.3 p90 -122.85 159.61 27.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 108.026 -177.623 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 68.1 p -59.13 151.8 21.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.988 -172.419 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 85.68 -66.33 3.78 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.585 1.178 . . . . 0.0 111.024 -174.786 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 1.9 tmt? -61.34 -38.56 87.38 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 0.774 . . . . 0.0 111.022 175.011 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 11.5 t90 -66.51 -40.89 89.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.561 1.163 . . . . 0.0 108.037 179.815 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 75.1 ttt180 -65.54 -39.1 91.37 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.479 1.112 . . . . 0.0 110.357 -177.408 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -66.7 -37.56 84.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 110.257 178.395 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 40.4 mmtt -64.67 -43.13 94.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 178.284 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 34.1 mt -66.97 -37.71 84.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 109.32 -178.473 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.5 tttt -64.19 -44.82 90.79 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 1.099 . . . . 0.0 109.311 -179.766 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 86.9 tttt -67.98 -36.2 79.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.362 -177.555 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 42.9 tp -60.87 -50.97 71.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 177.781 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.2 ttt180 -53.19 -54.74 31.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.33 177.005 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.9 t-20 -56.02 -45.93 78.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.292 -174.799 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.61 -39.58 88.44 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 -175.671 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 66.4 tp -64.77 -40.81 95.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.225 -177.535 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -69.49 -35.64 75.74 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 0.0 109.285 -177.569 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.0 tttt -68.24 -38.08 81.47 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.555 1.159 . . . . 0.0 109.32 179.422 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 58.8 mmtt -74.19 -30.37 62.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.537 1.148 . . . . 0.0 109.27 -178.703 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 48.8 tp -69.61 -37.83 77.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.294 176.013 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 87.3 tttt -67.34 -34.84 78.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 109.318 174.919 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 97.32 22.11 17.95 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.482 1.113 . . . . 0.0 110.99 178.514 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 37.1 mt-10 56.82 30.1 17.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 0.77 . . . . 0.0 110.336 177.745 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 98.7 mttt . . . . . 0 C--O 1.209 -1.072 0 O-C-N 124.546 1.154 . . . . 0.0 109.207 179.27 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 66.9 m . . . . . 0 N--CA 1.454 -0.247 0 N-CA-C 109.96 -0.385 . . . . 0.0 109.96 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 65.7 mtt -135.3 151.29 50.41 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.582 1.176 . . . . 0.0 111.029 179.149 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 5.5 m-90 -132.28 73.13 1.51 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.148 . . . . 0.0 107.995 179.146 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 17.8 p -72.95 142.42 47.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 110.019 -176.4 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 76.96 -78.3 1.41 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.543 1.152 . . . . 0.0 111.011 179.515 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 86.9 mtp -107.55 141.13 39.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.488 0.758 . . . . 0.0 111.004 -175.58 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 7.3 t90 -155.28 -58.34 0.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 108.04 173.302 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -65.57 -33.5 76.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.15 . . . . 0.0 110.277 -179.819 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 95.0 mtt-85 -71.32 -34.15 70.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.332 178.919 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 82.3 mttt -71.06 -37.68 72.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 109.32 178.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 35.1 mt -71.37 -34.67 70.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.256 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 77.6 tttt -65.14 -41.8 94.43 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.591 1.182 . . . . 0.0 109.323 175.73 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.6 -37.29 86.19 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.415 1.072 . . . . 0.0 109.298 179.525 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 22.8 tp -61.31 -49.22 77.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 179.235 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 5.3 ttm180 -56.49 -54.69 42.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 110.319 177.754 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.0 t-20 -54.62 -45.16 73.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.59 1.181 . . . . 0.0 109.343 -176.202 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.19 -40.45 86.54 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.578 1.174 . . . . 0.0 109.264 -175.197 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 65.7 tp -63.04 -42.12 99.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.127 . . . . 0.0 109.266 -178.11 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 58.7 mtpt -68.39 -33.73 74.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 109.294 -178.565 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.4 tttt -67.65 -35.85 79.65 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.305 179.172 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.2 mttt -69.19 -40.37 78.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 109.299 178.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 46.9 mt -70.43 -30.54 67.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 109.295 -178.051 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 87.4 tttt -61.21 -44.14 97.75 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.463 1.102 . . . . 0.0 109.291 176.686 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 125.61 -14.8 7.19 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.482 1.114 . . . . 0.0 110.996 179.856 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 38.5 mt-10 -76.39 96.07 3.94 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.547 0.792 . . . . 0.0 110.269 177.487 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 20.3 pttp . . . . . 0 C--O 1.207 -1.137 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 -177.192 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 57.6 p . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 110.018 -0.364 . . . . 0.0 110.018 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 67.5 mtt -96.47 -54.92 3.09 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 0.0 111.007 -172.523 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 15.9 m-90 -89.6 80.71 6.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 107.99 -167.554 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 27.5 t -73.41 155.44 39.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.989 177.357 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -76.48 77.65 1.39 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.42 1.075 . . . . 0.0 111.018 178.576 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 17.0 ttt -154.27 123.25 6.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.577 0.81 . . . . 0.0 111.013 -177.948 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 15.0 t90 -159.0 -56.5 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 107.992 -174.158 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.33 -34.77 77.28 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.514 1.134 . . . . 0.0 110.252 -178.933 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -74.36 -30.7 62.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 110.341 -179.659 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.9 mttt -69.92 -37.43 75.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.26 176.349 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 56.9 mt -71.0 -33.8 70.74 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.426 1.079 . . . . 0.0 109.308 179.188 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -66.69 -41.56 87.88 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.258 176.847 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.8 tttt -65.36 -41.03 94.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.444 1.09 . . . . 0.0 109.252 179.58 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 40.6 tp -60.84 -51.01 71.13 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.588 1.18 . . . . 0.0 109.296 179.286 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.6 mtt180 -52.93 -55.22 24.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.319 178.284 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.4 t-20 -55.55 -46.66 77.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 109.329 -175.83 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.82 -38.32 88.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 -175.445 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 65.3 tp -66.56 -39.88 88.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.324 -176.584 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 60.9 tttp -67.3 -40.73 86.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 109.279 -178.175 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 58.6 mtpt -60.75 -44.9 96.11 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.465 1.103 . . . . 0.0 109.331 177.878 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 63.0 mttm -73.05 -29.31 62.89 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.516 1.135 . . . . 0.0 109.288 -174.288 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 56.7 tp -69.5 -36.7 76.73 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.503 1.127 . . . . 0.0 109.265 177.905 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -69.94 -45.24 67.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.544 1.152 . . . . 0.0 109.325 176.539 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 157.18 -45.38 0.5 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.424 1.078 . . . . 0.0 110.991 -177.147 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 33.0 tt0 53.5 71.62 0.49 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.53 0.782 . . . . 0.0 110.286 -173.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 88.6 tttt . . . . . 0 C--O 1.209 -1.057 0 O-C-N 124.441 1.088 . . . . 0.0 109.33 -174.797 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 78.7 p . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.003 -0.369 . . . . 0.0 110.003 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 66.1 mtt 53.06 72.58 0.41 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.54 1.15 . . . . 0.0 110.994 175.946 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 25.2 m-90 -75.04 143.38 43.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 108.055 -179.261 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 17.1 p -62.54 139.07 58.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.582 1.176 . . . . 0.0 109.973 -179.306 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 88.29 -60.28 4.05 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.518 1.136 . . . . 0.0 110.967 -176.442 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 24.3 ttt -59.97 -39.62 86.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 0.771 . . . . 0.0 110.953 179.848 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 14.5 t90 -65.17 -42.27 93.84 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.511 1.132 . . . . 0.0 108.017 -178.247 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 -67.88 -36.37 80.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 110.255 -176.423 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -67.4 -36.31 81.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 110.316 176.952 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 48.6 mtpt -66.7 -40.63 88.58 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.527 1.142 . . . . 0.0 109.332 178.711 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 43.0 mt -68.63 -35.84 77.82 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.263 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 86.3 tttt -67.01 -41.44 86.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 179.403 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -67.36 -40.04 85.74 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.137 . . . . 0.0 109.33 -178.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 45.4 tp -61.29 -51.18 69.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 178.642 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.0 mtt180 -53.44 -55.0 28.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.136 . . . . 0.0 110.302 178.558 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 25.4 t-20 -54.89 -46.81 74.84 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -176.556 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.32 -39.3 92.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 109.272 -174.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 62.7 tp -65.72 -41.19 92.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.561 1.163 . . . . 0.0 109.32 -177.335 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -66.6 -35.8 81.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.33 -179.559 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 34.1 ttpt -66.36 -37.5 85.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.324 179.344 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.5 mttt -67.6 -42.37 82.54 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 179.719 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 41.4 mt -69.75 -32.81 71.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.282 -177.152 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -70.74 -44.19 67.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.29 178.011 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 78.53 61.34 2.47 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.551 1.157 . . . . 0.0 110.943 -174.1 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 42.6 tt0 -146.02 104.44 3.83 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 0.755 . . . . 0.0 110.297 -175.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 97.4 mttt . . . . . 0 C--O 1.208 -1.104 0 O-C-N 124.537 1.148 . . . . 0.0 109.261 170.663 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 48.8 m . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.978 -0.378 . . . . 0.0 109.978 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 66.5 mtt -78.59 -50.88 10.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.959 177.681 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 7.5 m-90 -99.47 67.5 1.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 108.053 -177.432 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 30.7 t -73.72 148.24 42.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.529 1.143 . . . . 0.0 109.989 -177.227 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 80.72 -71.99 2.77 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.487 1.117 . . . . 0.0 110.937 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 61.8 mtt -130.12 157.08 43.4 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.563 0.802 . . . . 0.0 111.062 -179.185 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 7.6 t90 -145.84 -63.02 0.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 107.998 170.66 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -71.75 -36.87 70.56 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.527 1.142 . . . . 0.0 110.321 179.746 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.7 mtt180 -73.26 -25.55 60.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 110.267 176.217 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -72.33 -41.43 66.51 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 176.02 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 35.8 mt -69.93 -31.77 69.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.434 1.084 . . . . 0.0 109.346 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -67.41 -42.94 82.41 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 109.352 176.161 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -65.15 -39.59 93.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.461 1.101 . . . . 0.0 109.274 179.829 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 28.7 tp -62.73 -49.45 75.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.557 1.161 . . . . 0.0 109.285 179.57 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 62.2 mtt180 -53.41 -55.39 25.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.106 . . . . 0.0 110.259 177.717 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 25.3 t-20 -55.3 -46.69 76.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 109.328 -176.314 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.69 -39.67 94.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 -175.505 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.5 tp -65.61 -40.17 92.32 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 -177.324 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -69.38 -34.79 75.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.448 1.093 . . . . 0.0 109.315 -178.51 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 82.1 tttt -67.86 -38.27 82.89 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.474 1.109 . . . . 0.0 109.24 179.773 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 96.3 mttt -73.17 -35.48 66.43 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 -179.312 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 52.7 tp -68.15 -38.21 81.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.461 1.1 . . . . 0.0 109.309 179.622 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 84.5 tttt -68.23 -42.11 80.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.317 175.674 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 77.93 41.72 18.03 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.465 1.103 . . . . 0.0 111.108 -172.54 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 31.2 tt0 -71.5 -54.63 9.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 0.781 . . . . 0.0 110.318 -173.946 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 86.7 tttt . . . . . 0 C--O 1.209 -1.077 0 O-C-N 124.438 1.086 . . . . 0.0 109.324 -178.234 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 65.2 p . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.988 -0.375 . . . . 0.0 109.988 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 67.3 mtt -75.42 -38.4 59.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 111.002 -179.736 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 2.2 m-90 -110.27 154.73 23.02 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 -176.495 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 80.3 p -161.76 156.5 22.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 110.037 177.244 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 75.85 -77.11 1.32 Allowed Glycine 0 CA--C 1.529 0.922 0 O-C-N 124.491 1.119 . . . . 0.0 111.036 177.113 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 66.1 mtt -61.82 -36.11 80.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.419 0.717 . . . . 0.0 110.986 -179.545 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 14.7 t90 -65.22 -43.23 92.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 107.973 -178.891 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 -68.95 -35.74 77.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 1.153 . . . . 0.0 110.32 -175.609 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -69.76 -33.46 72.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 110.323 177.508 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.1 mttt -69.49 -39.05 77.86 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.116 . . . . 0.0 109.33 178.502 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 45.0 mt -68.92 -35.84 77.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.33 178.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -65.43 -41.11 93.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 177.55 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -65.93 -38.84 89.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 0.0 109.266 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 28.4 tp -60.85 -50.23 74.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.499 1.124 . . . . 0.0 109.272 178.479 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 8.2 ttt85 -53.42 -54.67 33.47 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 177.218 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.2 t-20 -56.16 -44.57 79.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 -175.411 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.1 -38.12 85.1 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.534 1.146 . . . . 0.0 109.228 -175.383 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.3 tp -65.1 -41.67 94.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.436 1.085 . . . . 0.0 109.317 -178.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 57.1 mtpt -68.73 -33.53 74.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.157 . . . . 0.0 109.254 -178.873 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.6 tttt -62.13 -40.76 97.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.431 1.082 . . . . 0.0 109.278 176.925 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.8 mttt -70.62 -44.2 67.71 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.487 1.117 . . . . 0.0 109.306 -176.73 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 60.4 mt -67.98 -38.48 82.77 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.462 1.101 . . . . 0.0 109.224 -174.753 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 61.4 tttp -73.32 -37.91 65.99 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 1.137 . . . . 0.0 109.292 179.907 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 79.08 34.49 33.23 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.494 1.121 . . . . 0.0 110.964 -174.22 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 40.9 tt0 -84.51 106.92 16.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 0.762 . . . . 0.0 110.265 -176.057 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 98.0 mttt . . . . . 0 C--O 1.208 -1.08 0 O-C-N 124.502 1.126 . . . . 0.0 109.361 170.958 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 82.0 p . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.986 -0.375 . . . . 0.0 109.986 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 66.7 mtt -86.69 73.18 10.08 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.495 1.122 . . . . 0.0 111.025 -174.032 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 2.1 m95 61.49 40.03 14.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 107.965 172.633 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 15.5 p -60.14 128.06 34.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 110.001 -178.779 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 113.5 -26.44 10.21 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.48 1.112 . . . . 0.0 110.96 -175.065 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 19.0 ptt? -149.39 30.05 0.77 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 0.769 . . . . 0.0 110.977 179.895 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 9.9 t90 -74.31 -41.4 61.2 Favored 'General case' 0 C--N 1.324 -0.529 0 N-CA-C 108.002 -1.11 . . . . 0.0 108.002 -178.266 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -65.56 -33.64 76.38 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.428 1.08 . . . . 0.0 110.281 -177.168 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -70.01 -35.34 74.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 110.301 178.701 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 49.7 mttm -73.0 -35.68 66.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.269 -179.559 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 34.2 mt -70.83 -34.03 71.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.314 178.556 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -67.34 -41.42 85.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.348 177.21 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -67.31 -38.07 84.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 109.306 -179.351 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 50.3 tp -61.98 -52.27 64.7 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.493 1.121 . . . . 0.0 109.224 178.086 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 60.8 mtt180 -52.15 -54.98 24.01 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.594 1.184 . . . . 0.0 110.323 177.691 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.3 t-20 -54.18 -46.77 72.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.105 . . . . 0.0 109.3 -176.455 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.41 -36.97 82.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 0.0 109.334 -175.072 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.6 tp -69.76 -36.2 75.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.421 1.076 . . . . 0.0 109.332 -174.168 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 84.8 tttt -61.83 -34.33 75.76 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.54 1.15 . . . . 0.0 109.36 -179.424 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.7 tttt -67.1 -29.53 69.31 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.525 1.141 . . . . 0.0 109.36 -178.33 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 97.7 mttt -77.19 -47.2 20.89 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 0.0 109.228 -179.089 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 90.2 mt -78.21 -56.3 4.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 0.0 109.343 -169.587 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 68.4 mmtt -84.35 -23.3 30.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.278 -171.278 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 99.63 -66.92 0.6 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.494 1.121 . . . . 0.0 110.965 179.621 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 36.6 mt-10 52.19 59.74 4.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.467 0.746 . . . . 0.0 110.265 -179.836 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 63.5 pttt . . . . . 0 C--O 1.209 -1.06 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -172.553 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 66.7 p . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.968 -0.382 . . . . 0.0 109.968 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 68.0 mtt -75.32 -32.45 60.94 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 0.0 111.021 179.088 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 9.6 m-90 -102.87 155.0 18.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.533 1.146 . . . . 0.0 108.011 -174.178 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 85.5 p -156.43 162.08 40.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.938 -179.937 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 77.89 56.1 3.92 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.451 1.094 . . . . 0.0 110.973 -178.172 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 25.3 mmt 52.82 81.79 0.08 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 0.752 . . . . 0.0 111.0 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 15.0 t90 -62.72 -34.69 77.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.599 1.187 . . . . 0.0 107.977 -174.667 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 -66.24 -37.61 85.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 110.285 -174.494 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 96.1 mtt180 -77.03 -27.36 54.46 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.466 1.103 . . . . 0.0 110.31 -179.513 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.5 mttt -69.57 -37.16 76.87 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.572 1.17 . . . . 0.0 109.294 174.651 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 38.2 mt -70.49 -34.78 72.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.342 178.152 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.1 tttt -66.11 -40.36 90.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.335 176.882 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.88 -41.11 91.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.569 1.168 . . . . 0.0 109.288 179.695 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 35.4 tp -60.56 -50.95 71.47 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.296 178.728 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 62.0 mtt180 -53.42 -54.95 29.39 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.533 1.146 . . . . 0.0 110.328 178.853 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 49.8 t30 -55.23 -46.41 76.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 109.298 -176.862 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.16 -38.75 92.16 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 109.307 -175.554 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.6 tp -67.08 -39.77 86.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 -177.794 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.8 tttt -65.06 -38.78 91.91 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 0.0 109.357 -179.749 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 59.1 mtpt -68.52 -32.44 72.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.294 179.022 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 70.1 tttt -66.62 -43.42 84.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 1.155 . . . . 0.0 109.364 177.866 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 32.5 mt -71.71 -32.49 67.86 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 109.277 -176.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 87.1 tttt -72.18 -36.34 69.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 178.541 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 92.65 17.57 44.57 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.517 1.136 . . . . 0.0 111.056 -171.028 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 29.9 tt0 -86.51 -26.86 24.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 0.756 . . . . 0.0 110.278 178.784 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 63.8 tttm . . . . . 0 C--O 1.209 -1.065 0 O-C-N 124.475 1.109 . . . . 0.0 109.317 -177.826 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.297 -0.26 . . . . 0.0 110.297 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -71.5 -29.1 64.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 110.311 178.555 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 21.0 tttt -73.63 -37.04 65.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.353 178.632 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 43.7 mt -70.88 -34.54 71.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 178.276 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -66.82 -41.96 86.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.348 177.248 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.62 -41.07 93.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.924 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 42.5 tp -60.84 -51.25 70.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.319 179.111 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.5 mtt180 -53.17 -54.83 30.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.421 1.075 . . . . 0.0 110.33 178.625 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 25.1 t-20 -54.97 -46.48 75.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.316 -176.522 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.56 -38.99 91.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.261 -174.941 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.8 tp -65.76 -41.01 92.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 -177.628 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.1 tttt -68.27 -36.28 79.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 109.29 -178.662 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.6 tttt -63.62 -43.09 97.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 109.285 178.427 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 96.7 mttt . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 109.259 -177.091 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 110.336 -0.246 . . . . 0.0 110.336 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.7 mtt180 -73.67 -26.04 60.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 110.267 176.426 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 20.9 tttt -73.14 -38.64 66.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.331 176.856 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 31.6 mt -71.51 -32.53 68.3 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.44 1.088 . . . . 0.0 109.36 178.826 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -66.48 -41.84 88.34 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.511 1.132 . . . . 0.0 109.237 175.199 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -65.39 -37.74 87.89 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.458 1.099 . . . . 0.0 109.317 179.591 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 28.5 tp -61.12 -49.82 75.7 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.43 1.081 . . . . 0.0 109.257 177.832 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.4 ttt180 -52.65 -54.76 28.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 110.271 176.35 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.4 t-20 -56.37 -45.71 80.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.404 1.065 . . . . 0.0 109.32 -174.513 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.9 -40.31 91.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 109.325 -176.562 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 65.6 tp -64.31 -39.67 94.37 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 0.0 109.345 -176.826 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.4 tttt -66.24 -36.63 83.53 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 1.152 . . . . 0.0 109.324 -178.28 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 57.8 mtpt -69.38 -32.9 72.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.299 -179.53 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.7 mttt . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.305 179.605 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 81.9 mtp180 . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -74.69 -31.98 62.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.453 1.095 . . . . 0.0 110.282 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 84.1 mttt -68.28 -39.88 81.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.295 176.214 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 30.4 mt -70.76 -33.76 71.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 109.255 -179.424 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -65.3 -42.05 93.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.43 1.081 . . . . 0.0 109.305 175.863 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.8 tttt -65.63 -38.18 88.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 109.291 -179.86 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 29.1 tp -60.73 -50.36 73.79 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.505 1.128 . . . . 0.0 109.256 178.028 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.4 ttt180 -52.93 -54.66 31.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.12 . . . . 0.0 110.299 177.053 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.4 t-20 -56.28 -45.0 80.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.571 1.169 . . . . 0.0 109.305 -175.361 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.7 -36.54 80.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.35 -174.906 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 63.7 tp -67.0 -41.88 85.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.282 -178.789 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 87.3 tttt -67.82 -36.28 80.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.278 -178.807 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.7 tttt -67.42 -35.99 80.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.245 178.642 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 76.2 tttt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.335 179.779 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 73.9 ttt180 . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 110.305 -0.257 . . . . 0.0 110.305 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -69.7 -33.83 73.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.123 . . . . 0.0 110.287 179.73 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.7 mttt -70.46 -39.38 74.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.284 178.798 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 31.0 mt -70.91 -33.49 70.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 -179.503 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -66.88 -41.81 86.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 109.359 176.589 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -64.4 -39.46 93.9 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 179.027 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 30.8 tp -60.6 -50.18 74.57 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 109.312 178.856 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.3 ttt180 -53.39 -54.75 32.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.438 1.086 . . . . 0.0 110.31 177.347 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 55.3 t30 -57.64 -43.75 85.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.585 1.178 . . . . 0.0 109.302 -174.16 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.87 -40.17 87.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 109.298 -176.511 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 66.4 tp -63.75 -40.22 96.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.161 . . . . 0.0 109.309 -178.674 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.4 tttt -66.32 -43.52 85.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.262 -179.175 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 80.8 tttt -61.06 -38.86 87.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 109.298 -178.392 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 97.1 mttt . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.394 1.059 . . . . 0.0 109.302 -176.795 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 110.305 -0.257 . . . . 0.0 110.305 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 92.1 mtt180 -75.87 -29.16 58.43 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 0.0 110.329 -179.788 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 81.8 mttt -70.62 -37.97 73.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.432 1.083 . . . . 0.0 109.34 176.175 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 53.2 mt -68.18 -36.93 80.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.551 1.157 . . . . 0.0 109.292 177.582 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.3 tttt -65.85 -41.39 91.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.334 178.558 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -65.89 -41.32 91.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.55 1.156 . . . . 0.0 109.311 -179.414 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 38.4 tp -61.28 -51.05 70.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.292 179.646 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.5 mtt180 -54.28 -55.08 31.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 110.294 178.957 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 25.5 t-20 -54.68 -46.69 74.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.449 1.093 . . . . 0.0 109.276 -176.76 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.08 -39.9 93.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.127 . . . . 0.0 109.277 -174.842 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 62.9 tp -65.44 -41.36 93.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.097 . . . . 0.0 109.253 -177.491 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -67.17 -34.94 78.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 109.307 -179.033 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.3 tttm -67.04 -37.82 84.78 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 109.274 179.364 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.6 mttt . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 179.998 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.302 -0.259 . . . . 0.0 110.302 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 96.3 mtt180 -74.86 -29.05 60.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 110.342 -179.173 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.4 mttt -70.25 -35.73 74.0 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 176.173 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 43.8 mt -70.86 -35.28 72.34 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 1.136 . . . . 0.0 109.312 177.679 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -66.01 -40.9 91.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 177.026 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.71 -41.15 92.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 109.329 179.871 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 45.6 tp -59.68 -52.57 64.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.298 178.461 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 62.5 mtt180 -52.04 -54.91 24.48 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.552 1.158 . . . . 0.0 110.347 178.382 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 21.7 t-20 -54.29 -47.76 72.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.29 -176.685 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.92 -34.81 77.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.283 -173.525 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 54.6 tp -69.38 -38.91 78.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.294 -175.943 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 38.5 ttmt -67.32 -37.46 83.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.37 177.512 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.1 tttm -61.7 -36.39 80.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.277 179.041 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.5 mttt . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 109.345 -178.053 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.267 -0.271 . . . . 0.0 110.267 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -70.69 -30.73 67.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 0.0 110.321 177.158 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 21.0 tttt -72.91 -36.53 67.3 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 0.0 109.293 179.281 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 38.3 mt -72.75 -32.14 65.44 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.319 178.851 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -67.4 -41.01 85.63 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 175.686 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.8 tttt -65.31 -40.86 94.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.341 179.015 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 35.4 tp -60.74 -50.94 71.44 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.121 . . . . 0.0 109.275 178.954 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.7 mtt180 -53.19 -55.0 27.76 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.456 1.097 . . . . 0.0 110.327 178.518 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.6 t-20 -55.55 -46.3 77.15 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.255 -176.29 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.43 -39.09 91.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 109.269 -174.928 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 63.9 tp -64.64 -44.09 91.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.128 . . . . 0.0 109.304 -178.098 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 60.9 tttp -65.3 -36.83 85.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 109.234 -178.956 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.0 tttt -64.47 -38.64 91.72 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.47 1.107 . . . . 0.0 109.253 179.182 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 56.5 mmtt . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 109.265 -176.731 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 81.4 mtp180 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.325 -0.25 . . . . 0.0 110.325 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.0 mtt180 -67.59 -34.82 77.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.239 178.18 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 52.5 mttm -72.58 -35.35 67.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 -178.937 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 29.0 mt -68.98 -37.18 78.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 109.331 177.447 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -64.57 -42.72 95.46 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.45 1.094 . . . . 0.0 109.228 177.948 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.1 tttt -65.21 -39.55 92.93 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.576 1.173 . . . . 0.0 109.228 -179.723 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 34.4 tp -60.78 -50.62 72.7 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 179.577 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.7 ttt180 -53.91 -54.71 35.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 110.283 177.75 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 18.8 t30 -55.59 -45.63 77.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 109.327 -175.104 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.89 -40.67 91.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.407 1.067 . . . . 0.0 109.334 -176.893 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 68.9 tp -64.54 -38.47 91.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.557 1.161 . . . . 0.0 109.32 -175.392 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 60.1 mtpt -65.51 -41.73 92.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 -177.819 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 26.7 mtpt -68.19 -36.27 79.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.259 -178.264 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 57.9 mttm . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 -179.969 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 89.1 mtm180 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -72.9 -26.87 61.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.278 176.369 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 20.9 tttt -73.15 -36.58 66.68 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.483 1.115 . . . . 0.0 109.322 177.536 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 44.4 mt -72.24 -33.27 67.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.105 . . . . 0.0 109.284 178.583 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.1 tttt -65.7 -41.81 91.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.312 175.205 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.65 -38.3 88.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 179.596 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 28.2 tp -60.75 -49.52 77.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 177.948 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.3 ttt180 -53.13 -54.77 30.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.436 1.085 . . . . 0.0 110.259 176.944 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.4 t-20 -56.43 -45.5 80.72 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.513 1.133 . . . . 0.0 109.362 -174.927 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.17 -39.87 90.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.557 1.16 . . . . 0.0 109.298 -175.952 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 63.8 tp -64.3 -41.92 96.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.257 -177.688 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -67.08 -35.35 79.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 109.272 -178.706 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.3 tttt -65.53 -37.52 86.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 109.294 178.926 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.6 mttt . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -178.49 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 82.4 mtp180 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.241 -0.281 . . . . 0.0 110.241 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.7 mtt180 -69.77 -33.9 73.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.469 1.105 . . . . 0.0 110.352 174.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 46.7 mtpt -66.49 -42.54 87.28 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 0.0 109.241 178.117 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 15.6 mt -66.53 -36.01 81.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 109.249 -179.704 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -67.3 -44.73 78.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.423 1.077 . . . . 0.0 109.336 -178.533 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 92.3 mttt -73.23 -32.93 65.04 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.537 1.148 . . . . 0.0 109.232 -175.673 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 47.4 tp -62.64 -51.64 66.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.448 1.092 . . . . 0.0 109.324 175.181 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 57.7 mtt180 -51.71 -54.97 22.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 110.362 176.351 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 21.2 t-20 -54.98 -46.68 75.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -175.787 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.69 -39.55 91.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.134 . . . . 0.0 109.272 -176.11 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 67.6 tp -66.31 -38.62 88.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.242 -175.191 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.1 tttt -67.43 -38.83 85.17 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 109.288 -178.516 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 88.2 mttt -65.96 -37.27 85.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.268 179.911 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 58.2 mmtt . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.573 1.171 . . . . 0.0 109.321 -174.437 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 39.9 ttm180 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.244 -0.28 . . . . 0.0 110.244 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 93.0 mtt180 -65.21 -27.4 68.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 110.286 166.512 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 21.4 tttt -67.17 -31.5 71.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.095 . . . . 0.0 109.275 174.782 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 58.0 mt -92.68 15.06 15.3 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.46 1.1 . . . . 0.0 109.289 -177.457 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.6 mttt -124.15 28.81 6.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 109.29 163.278 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.5 tttt -144.33 -56.32 0.36 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.364 178.969 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 16.7 tp -64.29 -47.7 78.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 173.609 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.2 ttt180 -58.85 -54.55 45.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.093 . . . . 0.0 110.335 177.005 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.7 t-20 -54.0 -46.06 71.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.257 -176.938 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.19 -43.19 92.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.428 1.08 . . . . 0.0 109.294 -175.835 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 66.2 tp -61.08 -43.09 99.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 109.276 -178.228 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -66.92 -37.05 83.61 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.478 1.111 . . . . 0.0 109.262 -177.46 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.7 tttt -64.58 -35.91 82.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.472 1.107 . . . . 0.0 109.304 178.717 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 13.8 mptt . . . . . 0 C--N 1.326 -0.424 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 -178.292 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.381 -0.229 . . . . 0.0 110.381 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 66.9 mtp180 -74.46 -30.29 61.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 110.302 -178.693 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.2 mttt -71.05 -35.61 72.02 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.582 1.176 . . . . 0.0 109.301 177.07 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 24.3 mt -71.65 -34.86 70.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.444 1.09 . . . . 0.0 109.309 178.044 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -65.55 -40.51 92.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.252 176.26 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -66.16 -38.88 89.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.445 1.091 . . . . 0.0 109.293 179.515 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 30.5 tp -60.46 -50.0 75.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 178.057 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.5 ttt180 -53.52 -54.73 33.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.153 . . . . 0.0 110.254 177.344 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.8 t-20 -55.5 -46.86 76.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 -175.568 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.54 -40.54 95.77 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 -175.928 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 65.9 tp -64.29 -39.51 94.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.448 1.093 . . . . 0.0 109.353 -177.483 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -68.34 -37.85 80.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.445 1.09 . . . . 0.0 109.255 -177.154 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 51.1 mtpt -68.81 -36.69 78.55 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.575 1.172 . . . . 0.0 109.311 -179.921 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.1 mttt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.573 1.171 . . . . 0.0 109.292 179.059 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 75.1 ttt180 . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.357 -0.238 . . . . 0.0 110.357 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -66.7 -37.56 84.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 110.257 178.395 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 40.4 mmtt -64.67 -43.13 94.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 178.284 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 34.1 mt -66.97 -37.71 84.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 109.32 -178.473 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.5 tttt -64.19 -44.82 90.79 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 1.099 . . . . 0.0 109.311 -179.766 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 86.9 tttt -67.98 -36.2 79.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.362 -177.555 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 42.9 tp -60.87 -50.97 71.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 177.781 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.2 ttt180 -53.19 -54.74 31.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.33 177.005 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.9 t-20 -56.02 -45.93 78.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.292 -174.799 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.61 -39.58 88.44 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 -175.671 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 66.4 tp -64.77 -40.81 95.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.225 -177.535 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -69.49 -35.64 75.74 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 0.0 109.285 -177.569 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.0 tttt -68.24 -38.08 81.47 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.555 1.159 . . . . 0.0 109.32 179.422 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 58.8 mmtt . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.537 1.148 . . . . 0.0 109.27 -178.703 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 110.277 -0.268 . . . . 0.0 110.277 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 95.0 mtt-85 -71.32 -34.15 70.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.332 178.919 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 82.3 mttt -71.06 -37.68 72.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 109.32 178.965 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 35.1 mt -71.37 -34.67 70.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.256 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 77.6 tttt -65.14 -41.8 94.43 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.591 1.182 . . . . 0.0 109.323 175.73 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.6 -37.29 86.19 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.415 1.072 . . . . 0.0 109.298 179.525 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 22.8 tp -61.31 -49.22 77.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 179.235 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 5.3 ttm180 -56.49 -54.69 42.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 110.319 177.754 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.0 t-20 -54.62 -45.16 73.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.59 1.181 . . . . 0.0 109.343 -176.202 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.19 -40.45 86.54 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.578 1.174 . . . . 0.0 109.264 -175.197 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 65.7 tp -63.04 -42.12 99.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.127 . . . . 0.0 109.266 -178.11 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 58.7 mtpt -68.39 -33.73 74.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 109.294 -178.565 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.4 tttt -67.65 -35.85 79.65 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.305 179.172 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.2 mttt . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 109.299 178.967 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.252 -0.277 . . . . 0.0 110.252 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -74.36 -30.7 62.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 110.341 -179.659 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.9 mttt -69.92 -37.43 75.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.26 176.349 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 56.9 mt -71.0 -33.8 70.74 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.426 1.079 . . . . 0.0 109.308 179.188 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -66.69 -41.56 87.88 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.258 176.847 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.8 tttt -65.36 -41.03 94.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.444 1.09 . . . . 0.0 109.252 179.58 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 40.6 tp -60.84 -51.01 71.13 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.588 1.18 . . . . 0.0 109.296 179.286 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.6 mtt180 -52.93 -55.22 24.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.319 178.284 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.4 t-20 -55.55 -46.66 77.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 109.329 -175.83 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.82 -38.32 88.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 -175.445 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 65.3 tp -66.56 -39.88 88.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.324 -176.584 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 60.9 tttp -67.3 -40.73 86.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 109.279 -178.175 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 58.6 mtpt -60.75 -44.9 96.11 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.465 1.103 . . . . 0.0 109.331 177.878 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 63.0 mttm . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.516 1.135 . . . . 0.0 109.288 -174.288 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.255 -0.276 . . . . 0.0 110.255 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -67.4 -36.31 81.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 110.316 176.952 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 48.6 mtpt -66.7 -40.63 88.58 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.527 1.142 . . . . 0.0 109.332 178.711 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 43.0 mt -68.63 -35.84 77.82 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.263 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 86.3 tttt -67.01 -41.44 86.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 179.403 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -67.36 -40.04 85.74 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.137 . . . . 0.0 109.33 -178.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 45.4 tp -61.29 -51.18 69.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 178.642 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.0 mtt180 -53.44 -55.0 28.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.136 . . . . 0.0 110.302 178.558 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 25.4 t-20 -54.89 -46.81 74.84 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -176.556 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.32 -39.3 92.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 109.272 -174.976 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 62.7 tp -65.72 -41.19 92.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.561 1.163 . . . . 0.0 109.32 -177.335 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -66.6 -35.8 81.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.33 -179.559 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 34.1 ttpt -66.36 -37.5 85.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.324 179.344 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.5 mttt . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 179.719 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.7 mtt180 -73.26 -25.55 60.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 110.267 176.217 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -72.33 -41.43 66.51 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 176.02 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 35.8 mt -69.93 -31.77 69.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.434 1.084 . . . . 0.0 109.346 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -67.41 -42.94 82.41 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 109.352 176.161 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -65.15 -39.59 93.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.461 1.101 . . . . 0.0 109.274 179.829 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 28.7 tp -62.73 -49.45 75.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.557 1.161 . . . . 0.0 109.285 179.57 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 62.2 mtt180 -53.41 -55.39 25.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.106 . . . . 0.0 110.259 177.717 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 25.3 t-20 -55.3 -46.69 76.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 109.328 -176.314 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.69 -39.67 94.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 -175.505 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.5 tp -65.61 -40.17 92.32 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 -177.324 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -69.38 -34.79 75.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.448 1.093 . . . . 0.0 109.315 -178.51 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 82.1 tttt -67.86 -38.27 82.89 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.474 1.109 . . . . 0.0 109.24 179.773 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 96.3 mttt . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 -179.312 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -69.76 -33.46 72.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 110.323 177.508 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.1 mttt -69.49 -39.05 77.86 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.116 . . . . 0.0 109.33 178.502 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 45.0 mt -68.92 -35.84 77.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.33 178.976 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -65.43 -41.11 93.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 177.55 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -65.93 -38.84 89.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 0.0 109.266 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 28.4 tp -60.85 -50.23 74.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.499 1.124 . . . . 0.0 109.272 178.479 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 8.2 ttt85 -53.42 -54.67 33.47 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 177.218 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.2 t-20 -56.16 -44.57 79.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 -175.411 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.1 -38.12 85.1 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.534 1.146 . . . . 0.0 109.228 -175.383 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.3 tp -65.1 -41.67 94.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.436 1.085 . . . . 0.0 109.317 -178.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 57.1 mtpt -68.73 -33.53 74.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.157 . . . . 0.0 109.254 -178.873 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.6 tttt -62.13 -40.76 97.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.431 1.082 . . . . 0.0 109.278 176.925 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.8 mttt . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.487 1.117 . . . . 0.0 109.306 -176.73 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.281 -0.266 . . . . 0.0 110.281 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -70.01 -35.34 74.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 110.301 178.701 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 49.7 mttm -73.0 -35.68 66.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.269 -179.559 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 34.2 mt -70.83 -34.03 71.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.314 178.556 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -67.34 -41.42 85.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.348 177.21 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -67.31 -38.07 84.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 109.306 -179.351 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 50.3 tp -61.98 -52.27 64.7 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.493 1.121 . . . . 0.0 109.224 178.086 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 60.8 mtt180 -52.15 -54.98 24.01 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.594 1.184 . . . . 0.0 110.323 177.691 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.3 t-20 -54.18 -46.77 72.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.105 . . . . 0.0 109.3 -176.455 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.41 -36.97 82.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 0.0 109.334 -175.072 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.6 tp -69.76 -36.2 75.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.421 1.076 . . . . 0.0 109.332 -174.168 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 84.8 tttt -61.83 -34.33 75.76 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.54 1.15 . . . . 0.0 109.36 -179.424 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.7 tttt -67.1 -29.53 69.31 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.525 1.141 . . . . 0.0 109.36 -178.33 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 97.7 mttt . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 0.0 109.228 -179.089 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 96.1 mtt180 -77.03 -27.36 54.46 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.466 1.103 . . . . 0.0 110.31 -179.513 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.5 mttt -69.57 -37.16 76.87 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.572 1.17 . . . . 0.0 109.294 174.651 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 38.2 mt -70.49 -34.78 72.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.342 178.152 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.1 tttt -66.11 -40.36 90.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.335 176.882 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.88 -41.11 91.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.569 1.168 . . . . 0.0 109.288 179.695 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 35.4 tp -60.56 -50.95 71.47 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.296 178.728 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 62.0 mtt180 -53.42 -54.95 29.39 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.533 1.146 . . . . 0.0 110.328 178.853 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 49.8 t30 -55.23 -46.41 76.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 109.298 -176.862 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.16 -38.75 92.16 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 109.307 -175.554 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.6 tp -67.08 -39.77 86.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 -177.794 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.8 tttt -65.06 -38.78 91.91 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 0.0 109.357 -179.749 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 59.1 mtpt -68.52 -32.44 72.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.294 179.022 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 70.1 tttt . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.548 1.155 . . . . 0.0 109.364 177.866 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 31.6 t . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.99 -0.374 . . . . 0.0 109.99 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 68.3 mtt -85.82 -24.49 26.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 1.094 . . . . 0.0 111.004 174.716 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 49.2 p90 -103.87 142.98 33.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 108.001 -177.617 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 13.3 p -74.42 166.46 23.47 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 110.007 174.074 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -51.72 -46.78 53.94 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.491 1.119 . . . . 0.0 110.996 179.388 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 15.4 ttt -77.71 122.71 25.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.554 0.797 . . . . 0.0 111.0 170.097 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 13.4 t90 -154.84 -60.26 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 107.989 -177.133 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 -65.74 -37.24 85.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.297 -178.019 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -71.5 -29.1 64.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 110.311 178.555 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 21.0 tttt -73.63 -37.04 65.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.353 178.632 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 43.7 mt -70.88 -34.54 71.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 178.276 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -66.82 -41.96 86.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.348 177.248 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.62 -41.07 93.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.924 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 42.5 tp -60.84 -51.25 70.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.319 179.111 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.5 mtt180 -53.17 -54.83 30.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.421 1.075 . . . . 0.0 110.33 178.625 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 25.1 t-20 -54.97 -46.48 75.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.316 -176.522 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.56 -38.99 91.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.261 -174.941 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.8 tp -65.76 -41.01 92.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 -177.628 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.1 tttt -68.27 -36.28 79.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 109.29 -178.662 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.6 tttt -63.62 -43.09 97.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 109.285 178.427 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 96.7 mttt -71.21 -35.62 71.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 109.259 -177.091 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 54.6 tp -70.72 -43.06 69.72 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.508 1.13 . . . . 0.0 109.282 -175.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 86.9 tttt -77.18 -58.08 3.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 109.265 -175.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 158.41 -73.04 0.23 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.477 1.111 . . . . 0.0 111.008 -176.057 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 38.4 tt0 -162.62 -61.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.532 0.784 . . . . 0.0 110.325 -178.899 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 54.6 mtmt . . . . . 0 C--O 1.208 -1.096 0 O-C-N 124.48 1.112 . . . . 0.0 109.254 -173.758 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 62.4 p . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.947 -0.39 . . . . 0.0 109.947 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 68.1 mtt -75.3 -33.37 61.18 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.396 1.06 . . . . 0.0 110.997 179.73 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 6.1 m-90 -104.65 155.76 18.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 0.0 107.96 -174.273 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 31.6 t -152.41 142.32 22.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 0.0 109.972 177.332 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 72.15 -80.55 0.6 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.56 1.162 . . . . 0.0 111.026 -173.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 60.8 mtt -104.75 147.06 28.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 0.79 . . . . 0.0 110.985 179.601 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 11.2 t90 -147.23 -61.31 0.28 Allowed 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 107.952 -1.129 . . . . 0.0 107.952 168.217 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -68.6 -36.5 78.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 0.0 110.336 175.267 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.7 mtt180 -73.67 -26.04 60.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 110.267 176.426 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 20.9 tttt -73.14 -38.64 66.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.331 176.856 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 31.6 mt -71.51 -32.53 68.3 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.44 1.088 . . . . 0.0 109.36 178.826 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -66.48 -41.84 88.34 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.511 1.132 . . . . 0.0 109.237 175.199 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -65.39 -37.74 87.89 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.458 1.099 . . . . 0.0 109.317 179.591 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 28.5 tp -61.12 -49.82 75.7 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.43 1.081 . . . . 0.0 109.257 177.832 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.4 ttt180 -52.65 -54.76 28.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 110.271 176.35 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.4 t-20 -56.37 -45.71 80.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.404 1.065 . . . . 0.0 109.32 -174.513 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.9 -40.31 91.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 109.325 -176.562 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 65.6 tp -64.31 -39.67 94.37 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 0.0 109.345 -176.826 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.4 tttt -66.24 -36.63 83.53 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 1.152 . . . . 0.0 109.324 -178.28 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 57.8 mtpt -69.38 -32.9 72.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.299 -179.53 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.7 mttt -70.95 -41.43 71.13 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.305 179.605 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 46.6 mt -70.43 -35.88 73.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 -178.342 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 80.4 tttt -73.57 -37.99 65.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 109.311 179.399 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 80.15 39.01 16.98 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.481 1.113 . . . . 0.0 111.02 -168.821 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 32.7 tt0 -76.93 -58.73 3.12 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 0.762 . . . . 0.0 110.331 -173.367 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 86.0 tttt . . . . . 0 C--O 1.209 -1.037 0 O-C-N 124.506 1.129 . . . . 0.0 109.288 -177.377 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 48.6 m . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.024 -0.362 . . . . 0.0 110.024 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 68.1 mtt -75.88 -32.3 59.63 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.591 1.182 . . . . 0.0 111.0 -179.322 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 7.4 m-90 -101.52 151.08 22.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 108.032 -171.156 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 33.3 t -156.06 157.56 36.29 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.509 1.131 . . . . 0.0 109.983 -178.483 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 77.82 -91.04 1.08 Allowed Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.527 1.142 . . . . 0.0 110.952 178.528 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 25.5 ptm -160.16 34.79 0.17 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.557 0.798 . . . . 0.0 110.97 178.55 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 10.6 t90 -69.96 -32.21 70.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 107.998 -175.394 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 81.9 mtp180 -66.34 -35.74 81.12 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 110.292 179.944 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -74.69 -31.98 62.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.453 1.095 . . . . 0.0 110.282 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 84.1 mttt -68.28 -39.88 81.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.295 176.214 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 30.4 mt -70.76 -33.76 71.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 109.255 -179.424 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -65.3 -42.05 93.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.43 1.081 . . . . 0.0 109.305 175.863 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.8 tttt -65.63 -38.18 88.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 109.291 -179.86 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 29.1 tp -60.73 -50.36 73.79 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.505 1.128 . . . . 0.0 109.256 178.028 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.4 ttt180 -52.93 -54.66 31.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.12 . . . . 0.0 110.299 177.053 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.4 t-20 -56.28 -45.0 80.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.571 1.169 . . . . 0.0 109.305 -175.361 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.7 -36.54 80.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.35 -174.906 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 63.7 tp -67.0 -41.88 85.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.282 -178.789 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 87.3 tttt -67.82 -36.28 80.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.278 -178.807 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.7 tttt -67.42 -35.99 80.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.245 178.642 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 76.2 tttt -66.36 -42.84 87.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.335 179.779 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 36.5 mt -72.08 -47.19 53.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.294 -173.512 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 86.3 tttt -78.46 -49.55 13.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.37 -173.153 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 90.05 55.73 1.94 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.505 1.128 . . . . 0.0 111.055 179.709 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 47.2 mt-10 -87.36 157.95 19.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 0.771 . . . . 0.0 110.301 175.778 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 88.2 tttt . . . . . 0 C--O 1.209 -1.043 0 O-C-N 124.474 1.109 . . . . 0.0 109.233 174.447 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 63.9 m . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.988 -0.375 . . . . 0.0 109.988 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 18.5 mmt -74.13 134.25 42.85 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.106 . . . . 0.0 111.029 -177.13 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 2.2 m95 57.01 55.01 6.41 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.565 1.165 . . . . 0.0 108.01 176.782 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 33.1 t -139.26 148.95 43.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 110.002 179.392 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 69.27 -145.95 43.49 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.478 1.111 . . . . 0.0 110.97 -175.689 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 66.8 mtt -76.55 73.32 3.26 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 0.759 . . . . 0.0 111.01 174.781 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 6.8 t90 -150.94 -58.4 0.17 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 108.007 -178.725 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 73.9 ttt180 -63.45 -36.89 85.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 1.153 . . . . 0.0 110.305 174.303 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -69.7 -33.83 73.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.123 . . . . 0.0 110.287 179.73 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.7 mttt -70.46 -39.38 74.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.284 178.798 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 31.0 mt -70.91 -33.49 70.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 -179.503 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -66.88 -41.81 86.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 109.359 176.589 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -64.4 -39.46 93.9 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 179.027 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 30.8 tp -60.6 -50.18 74.57 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 109.312 178.856 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.3 ttt180 -53.39 -54.75 32.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.438 1.086 . . . . 0.0 110.31 177.347 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 55.3 t30 -57.64 -43.75 85.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.585 1.178 . . . . 0.0 109.302 -174.16 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.87 -40.17 87.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 109.298 -176.511 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 66.4 tp -63.75 -40.22 96.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.161 . . . . 0.0 109.309 -178.674 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.4 tttt -66.32 -43.52 85.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.262 -179.175 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 80.8 tttt -61.06 -38.86 87.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 109.298 -178.392 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 97.1 mttt -75.95 -34.8 59.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.394 1.059 . . . . 0.0 109.302 -176.795 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 56.8 tp -68.95 -43.02 75.88 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.493 1.121 . . . . 0.0 109.275 -176.212 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 83.0 tttt -72.48 -39.5 67.65 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.492 1.12 . . . . 0.0 109.278 176.796 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 88.07 49.68 3.7 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.451 1.094 . . . . 0.0 111.007 177.689 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 48.0 mt-10 -87.23 154.5 20.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 0.762 . . . . 0.0 110.312 177.803 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 98.4 mttt . . . . . 0 C--O 1.208 -1.126 0 O-C-N 124.548 1.155 . . . . 0.0 109.272 178.997 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 73.9 p . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.025 -0.361 . . . . 0.0 110.025 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 20.4 mmt -70.52 156.14 39.8 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.456 1.098 . . . . 0.0 111.02 179.166 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 24.1 m-90 -110.64 163.36 13.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.612 1.195 . . . . 0.0 107.982 -176.095 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 83.7 p -155.26 163.71 39.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 110.021 -178.94 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 95.35 83.39 1.63 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.446 1.092 . . . . 0.0 110.994 -179.253 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 53.5 mtt 53.94 35.91 23.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 0.751 . . . . 0.0 111.05 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 18.2 t90 -67.24 -45.5 76.54 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 1.126 . . . . 0.0 108.003 -172.712 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -67.65 -34.23 76.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 0.0 110.305 -175.453 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 92.1 mtt180 -75.87 -29.16 58.43 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 0.0 110.329 -179.788 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 81.8 mttt -70.62 -37.97 73.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.432 1.083 . . . . 0.0 109.34 176.175 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 53.2 mt -68.18 -36.93 80.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.551 1.157 . . . . 0.0 109.292 177.582 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.3 tttt -65.85 -41.39 91.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.334 178.558 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -65.89 -41.32 91.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.55 1.156 . . . . 0.0 109.311 -179.414 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 38.4 tp -61.28 -51.05 70.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.292 179.646 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.5 mtt180 -54.28 -55.08 31.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 110.294 178.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 25.5 t-20 -54.68 -46.69 74.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.449 1.093 . . . . 0.0 109.276 -176.76 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.08 -39.9 93.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.127 . . . . 0.0 109.277 -174.842 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 62.9 tp -65.44 -41.36 93.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.097 . . . . 0.0 109.253 -177.491 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -67.17 -34.94 78.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 109.307 -179.033 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.3 tttm -67.04 -37.82 84.78 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 109.274 179.364 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.6 mttt -67.82 -42.22 81.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 43.3 mt -70.0 -32.68 70.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.122 . . . . 0.0 109.362 -177.878 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 87.5 tttt -68.95 -44.45 72.96 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.548 1.155 . . . . 0.0 109.343 177.821 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 87.6 -63.41 3.88 Favored Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.541 1.15 . . . . 0.0 111.015 -174.063 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 26.7 tt0 57.52 70.66 0.63 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 0.761 . . . . 0.0 110.297 172.257 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 61.6 pttt . . . . . 0 C--O 1.208 -1.13 0 O-C-N 124.461 1.101 . . . . 0.0 109.333 -173.433 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 48.1 m . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.936 -0.394 . . . . 0.0 109.936 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 27.2 ttt -161.75 141.54 10.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.129 . . . . 0.0 111.009 -178.77 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 22.3 m-90 -80.79 74.5 7.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.561 1.163 . . . . 0.0 107.979 173.82 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 37.0 m -69.88 152.98 43.89 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 109.994 -176.868 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 90.03 53.93 2.27 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.371 1.045 . . . . 0.0 111.021 177.929 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 23.8 mmt 48.34 84.27 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 0.745 . . . . 0.0 111.001 -179.046 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 9.4 t90 -51.18 -42.91 61.18 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.937 -1.135 . . . . 0.0 107.937 178.337 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -63.92 -38.65 91.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.129 . . . . 0.0 110.302 -168.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 96.3 mtt180 -74.86 -29.05 60.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 110.342 -179.173 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.4 mttt -70.25 -35.73 74.0 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 176.173 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 43.8 mt -70.86 -35.28 72.34 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 1.136 . . . . 0.0 109.312 177.679 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -66.01 -40.9 91.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 177.026 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.71 -41.15 92.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 109.329 179.871 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 45.6 tp -59.68 -52.57 64.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.298 178.461 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 62.5 mtt180 -52.04 -54.91 24.48 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.552 1.158 . . . . 0.0 110.347 178.382 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 21.7 t-20 -54.29 -47.76 72.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.29 -176.685 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.92 -34.81 77.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.283 -173.525 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 54.6 tp -69.38 -38.91 78.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.294 -175.943 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 38.5 ttmt -67.32 -37.46 83.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.37 177.512 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.1 tttm -61.7 -36.39 80.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.277 179.041 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.5 mttt -73.58 -54.1 8.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 109.345 -178.053 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 97.5 mt -77.75 -54.28 6.54 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.544 1.152 . . . . 0.0 109.306 -167.195 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 53.1 tttm -81.76 -46.59 14.01 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.512 1.133 . . . . 0.0 109.305 -173.245 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 135.78 -50.17 0.86 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.457 1.098 . . . . 0.0 111.003 -176.065 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 39.5 tt0 -161.16 -61.18 0.05 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 0.785 . . . . 0.0 110.325 179.857 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 60.7 pttt . . . . . 0 C--O 1.208 -1.12 0 O-C-N 124.469 1.105 . . . . 0.0 109.311 -170.089 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 50.6 m . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.965 -0.383 . . . . 0.0 109.965 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 65.5 mtt -76.99 159.9 29.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 111.005 -179.263 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 2.3 m95 58.04 65.06 1.37 Allowed 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 107.91 -1.145 . . . . 0.0 107.91 179.477 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 93.6 p -159.17 153.67 24.2 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.115 . . . . 0.0 110.049 178.014 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 66.76 -98.52 0.42 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.464 1.103 . . . . 0.0 110.988 -178.875 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 13.3 tpt -76.68 78.72 3.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.525 0.779 . . . . 0.0 111.054 175.684 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 16.0 t90 -141.58 -58.17 0.48 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.543 1.152 . . . . 0.0 107.965 179.422 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 -63.99 -36.87 85.38 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.567 1.167 . . . . 0.0 110.267 173.852 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -70.69 -30.73 67.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 0.0 110.321 177.158 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 21.0 tttt -72.91 -36.53 67.3 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 0.0 109.293 179.281 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 38.3 mt -72.75 -32.14 65.44 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.319 178.851 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -67.4 -41.01 85.63 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 175.686 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.8 tttt -65.31 -40.86 94.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.341 179.015 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 35.4 tp -60.74 -50.94 71.44 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.121 . . . . 0.0 109.275 178.954 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.7 mtt180 -53.19 -55.0 27.76 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.456 1.097 . . . . 0.0 110.327 178.518 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.6 t-20 -55.55 -46.3 77.15 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.255 -176.29 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.43 -39.09 91.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 109.269 -174.928 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 63.9 tp -64.64 -44.09 91.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.128 . . . . 0.0 109.304 -178.098 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 60.9 tttp -65.3 -36.83 85.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 109.234 -178.956 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.0 tttt -64.47 -38.64 91.72 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.47 1.107 . . . . 0.0 109.253 179.182 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 56.5 mmtt -72.83 -35.06 67.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 109.265 -176.731 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 49.8 mt -70.71 -32.96 70.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.263 178.613 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 79.3 tttt -69.27 -37.93 78.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.437 1.086 . . . . 0.0 109.265 175.034 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 99.59 29.58 6.93 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.455 1.097 . . . . 0.0 110.997 179.344 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 45.4 mt-10 53.55 71.57 0.49 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 0.769 . . . . 0.0 110.322 171.312 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 21.0 ptmt . . . . . 0 C--O 1.207 -1.14 0 O-C-N 124.53 1.144 . . . . 0.0 109.328 -173.261 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 49.8 m . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.936 -0.394 . . . . 0.0 109.936 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 56.2 mtt -131.64 162.99 29.08 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.464 1.103 . . . . 0.0 110.965 178.178 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 35.2 p90 -124.78 162.24 24.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 108.016 177.8 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 33.1 t -61.1 158.13 14.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 109.971 -174.298 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 86.9 -71.14 2.8 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.526 1.141 . . . . 0.0 111.029 -171.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 51.6 ttp -60.75 -43.78 97.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 0.778 . . . . 0.0 111.02 175.457 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 10.7 t90 -63.48 -42.48 98.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.569 1.168 . . . . 0.0 108.052 -177.962 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 81.4 mtp180 -67.2 -38.64 85.68 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.436 1.085 . . . . 0.0 110.325 -175.077 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.0 mtt180 -67.59 -34.82 77.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.239 178.18 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 52.5 mttm -72.58 -35.35 67.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 -178.937 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 29.0 mt -68.98 -37.18 78.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 109.331 177.447 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -64.57 -42.72 95.46 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.45 1.094 . . . . 0.0 109.228 177.948 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.1 tttt -65.21 -39.55 92.93 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.576 1.173 . . . . 0.0 109.228 -179.723 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 34.4 tp -60.78 -50.62 72.7 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 179.577 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.7 ttt180 -53.91 -54.71 35.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 110.283 177.75 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 18.8 t30 -55.59 -45.63 77.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 109.327 -175.104 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.89 -40.67 91.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.407 1.067 . . . . 0.0 109.334 -176.893 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 68.9 tp -64.54 -38.47 91.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.557 1.161 . . . . 0.0 109.32 -175.392 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 60.1 mtpt -65.51 -41.73 92.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 -177.819 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 26.7 mtpt -68.19 -36.27 79.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.259 -178.264 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 57.9 mttm -71.28 -34.59 70.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 54.7 tp -71.84 -41.09 68.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.134 . . . . 0.0 109.279 -178.197 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 60.5 mmtt -77.53 -28.66 52.04 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.543 1.152 . . . . 0.0 109.301 -176.875 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 91.88 22.19 31.35 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.484 1.115 . . . . 0.0 111.063 -177.599 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 51.1 mt-10 -81.12 -35.85 31.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 0.774 . . . . 0.0 110.246 174.844 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 95.8 mttt . . . . . 0 C--O 1.209 -1.068 0 O-C-N 124.517 1.136 . . . . 0.0 109.335 175.359 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 75.7 p . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.068 -0.345 . . . . 0.0 110.068 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 68.7 mtt -78.23 -25.86 47.13 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.567 1.167 . . . . 0.0 111.008 179.537 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 48.2 p90 -99.15 141.48 31.85 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 107.967 -1.123 . . . . 0.0 107.967 -177.487 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 21.8 t -88.76 -15.02 35.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.021 173.845 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 172.52 -54.6 0.17 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.446 1.091 . . . . 0.0 111.011 -179.221 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 17.1 ttt -71.15 114.78 9.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 0.791 . . . . 0.0 110.973 176.048 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 15.8 t90 -139.75 -63.48 0.5 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.581 1.176 . . . . 0.0 107.959 -171.377 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 89.1 mtm180 -68.91 -36.76 78.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.117 . . . . 0.0 110.295 -175.423 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -72.9 -26.87 61.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.278 176.369 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 20.9 tttt -73.15 -36.58 66.68 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.483 1.115 . . . . 0.0 109.322 177.536 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 44.4 mt -72.24 -33.27 67.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.105 . . . . 0.0 109.284 178.583 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.1 tttt -65.7 -41.81 91.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.312 175.205 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.65 -38.3 88.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 179.596 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 28.2 tp -60.75 -49.52 77.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 177.948 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.3 ttt180 -53.13 -54.77 30.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.436 1.085 . . . . 0.0 110.259 176.944 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.4 t-20 -56.43 -45.5 80.72 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.513 1.133 . . . . 0.0 109.362 -174.927 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.17 -39.87 90.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.557 1.16 . . . . 0.0 109.298 -175.952 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 63.8 tp -64.3 -41.92 96.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.257 -177.688 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -67.08 -35.35 79.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 109.272 -178.706 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.3 tttt -65.53 -37.52 86.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 109.294 178.926 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.6 mttt -70.71 -40.76 72.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -178.49 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 47.1 mt -68.78 -33.78 74.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.345 -178.904 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 85.5 tttt -69.25 -42.84 75.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 0.0 109.237 176.299 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 77.95 41.99 17.31 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.574 1.171 . . . . 0.0 110.984 -172.342 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 28.5 tt0 -73.07 138.51 45.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 0.771 . . . . 0.0 110.279 -174.27 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 61.9 pttt . . . . . 0 C--O 1.21 -1.022 0 O-C-N 124.499 1.124 . . . . 0.0 109.264 -178.067 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 49.5 m . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.006 -0.368 . . . . 0.0 110.006 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 24.0 ttt -156.13 147.74 22.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.416 1.073 . . . . 0.0 111.027 -179.479 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 43.4 p90 -55.68 121.5 9.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 107.974 177.545 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 12.3 p -157.48 142.86 17.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 110.044 -175.56 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 171.96 -84.03 0.08 OUTLIER Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.461 1.101 . . . . 0.0 110.988 -175.941 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 28.1 ttt -156.33 -59.65 0.1 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 0.769 . . . . 0.0 110.994 -179.832 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 12.2 t90 -163.65 -72.46 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.133 . . . . 0.0 107.97 -176.147 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 82.4 mtp180 -69.14 -30.81 69.13 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.523 1.14 . . . . 0.0 110.241 -176.849 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.7 mtt180 -69.77 -33.9 73.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.469 1.105 . . . . 0.0 110.352 174.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 46.7 mtpt -66.49 -42.54 87.28 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 0.0 109.241 178.117 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 15.6 mt -66.53 -36.01 81.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 109.249 -179.704 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -67.3 -44.73 78.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.423 1.077 . . . . 0.0 109.336 -178.533 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 92.3 mttt -73.23 -32.93 65.04 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.537 1.148 . . . . 0.0 109.232 -175.673 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 47.4 tp -62.64 -51.64 66.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.448 1.092 . . . . 0.0 109.324 175.181 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 57.7 mtt180 -51.71 -54.97 22.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 110.362 176.351 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 21.2 t-20 -54.98 -46.68 75.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -175.787 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.69 -39.55 91.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.134 . . . . 0.0 109.272 -176.11 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 67.6 tp -66.31 -38.62 88.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.242 -175.191 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.1 tttt -67.43 -38.83 85.17 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 109.288 -178.516 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 88.2 mttt -65.96 -37.27 85.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.268 179.911 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 58.2 mmtt -78.37 -39.12 40.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.573 1.171 . . . . 0.0 109.321 -174.437 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 52.8 tp -89.89 -64.88 1.07 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.241 -168.583 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 88.6 mttt -85.06 -30.13 24.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.283 -170.06 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 75.21 47.11 13.66 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.452 1.095 . . . . 0.0 111.005 -171.763 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 38.3 mt-10 54.37 75.07 0.3 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 0.764 . . . . 0.0 110.308 -178.339 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 87.6 tttt . . . . . 0 C--O 1.209 -1.07 0 O-C-N 124.444 1.09 . . . . 0.0 109.257 -174.686 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 50.1 m . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.941 -0.392 . . . . 0.0 109.941 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 62.3 mtt -131.62 167.43 19.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 111.066 -179.754 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 3.0 m95 61.02 64.97 1.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 108.028 176.653 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 20.8 t -84.75 -15.04 46.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.994 -178.585 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -168.43 42.48 0.23 Allowed Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.464 1.103 . . . . 0.0 111.002 176.483 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 28.4 ttt -73.34 131.47 41.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.603 0.826 . . . . 0.0 110.989 -179.289 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 13.1 t90 57.48 38.81 28.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.141 . . . . 0.0 108.0 -179.054 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 39.9 ttm180 -145.52 -47.59 0.22 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.244 178.277 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 93.0 mtt180 -65.21 -27.4 68.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 110.286 166.512 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 21.4 tttt -67.17 -31.5 71.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.095 . . . . 0.0 109.275 174.782 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 58.0 mt -92.68 15.06 15.3 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.46 1.1 . . . . 0.0 109.289 -177.457 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.6 mttt -124.15 28.81 6.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 109.29 163.278 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.5 tttt -144.33 -56.32 0.36 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.364 178.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 16.7 tp -64.29 -47.7 78.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 173.609 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.2 ttt180 -58.85 -54.55 45.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.093 . . . . 0.0 110.335 177.005 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.7 t-20 -54.0 -46.06 71.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.257 -176.938 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.19 -43.19 92.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.428 1.08 . . . . 0.0 109.294 -175.835 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 66.2 tp -61.08 -43.09 99.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 109.276 -178.228 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -66.92 -37.05 83.61 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.478 1.111 . . . . 0.0 109.262 -177.46 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.7 tttt -64.58 -35.91 82.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.472 1.107 . . . . 0.0 109.304 178.717 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 13.8 mptt -71.08 -41.13 71.07 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 -178.292 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 47.5 mt -69.69 -38.85 77.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.44 1.088 . . . . 0.0 109.308 -177.106 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -83.52 -65.03 1.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.442 1.089 . . . . 0.0 109.326 -173.049 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -99.07 -63.06 0.84 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.535 1.147 . . . . 0.0 110.998 -166.363 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 48.6 mt-10 -85.72 65.69 9.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 0.782 . . . . 0.0 110.343 -169.031 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 98.4 mttt . . . . . 0 C--O 1.208 -1.094 0 O-C-N 124.508 1.13 . . . . 0.0 109.257 178.389 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 20.0 p . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 110.007 -0.368 . . . . 0.0 110.007 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 27.3 ttt -64.61 -52.0 59.72 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.504 1.127 . . . . 0.0 111.051 178.219 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 19.7 m-90 -93.63 74.27 4.35 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.477 1.11 . . . . 0.0 108.031 176.848 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 66.5 m -72.77 155.58 39.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.967 -179.048 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 80.48 56.68 3.11 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.553 1.158 . . . . 0.0 111.033 177.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 22.5 mmt 54.53 88.22 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 0.749 . . . . 0.0 110.974 173.758 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 9.2 t90 -61.54 -35.19 77.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 107.946 -176.832 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -64.24 -38.98 92.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.137 . . . . 0.0 110.381 -174.891 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 66.9 mtp180 -74.46 -30.29 61.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 110.302 -178.693 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.2 mttt -71.05 -35.61 72.02 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.582 1.176 . . . . 0.0 109.301 177.07 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 24.3 mt -71.65 -34.86 70.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.444 1.09 . . . . 0.0 109.309 178.044 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -65.55 -40.51 92.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.252 176.26 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -66.16 -38.88 89.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.445 1.091 . . . . 0.0 109.293 179.515 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 30.5 tp -60.46 -50.0 75.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 178.057 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.5 ttt180 -53.52 -54.73 33.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.153 . . . . 0.0 110.254 177.344 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.8 t-20 -55.5 -46.86 76.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 -175.568 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.54 -40.54 95.77 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 -175.928 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 65.9 tp -64.29 -39.51 94.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.448 1.093 . . . . 0.0 109.353 -177.483 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -68.34 -37.85 80.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.445 1.09 . . . . 0.0 109.255 -177.154 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 51.1 mtpt -68.81 -36.69 78.55 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.575 1.172 . . . . 0.0 109.311 -179.921 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.1 mttt -68.87 -36.91 78.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.573 1.171 . . . . 0.0 109.292 179.059 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 56.0 tp -70.08 -39.76 75.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 109.302 -179.5 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 84.3 tttt -75.3 -34.87 61.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 109.288 -176.84 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 87.63 27.41 27.13 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.527 1.142 . . . . 0.0 110.993 -169.723 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 30.6 tt0 -87.97 139.74 30.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 0.761 . . . . 0.0 110.309 -177.472 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 98.5 mttt . . . . . 0 C--O 1.208 -1.103 0 O-C-N 124.469 1.106 . . . . 0.0 109.312 -177.658 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 46.3 t . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.98 -0.378 . . . . 0.0 109.98 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 63.9 mtt -81.72 166.78 19.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.998 169.092 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 31.3 p90 -122.85 159.61 27.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 108.026 -177.623 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 68.1 p -59.13 151.8 21.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.988 -172.419 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 85.68 -66.33 3.78 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.585 1.178 . . . . 0.0 111.024 -174.786 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 1.9 tmt? -61.34 -38.56 87.38 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 0.774 . . . . 0.0 111.022 175.011 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 11.5 t90 -66.51 -40.89 89.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.561 1.163 . . . . 0.0 108.037 179.815 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 75.1 ttt180 -65.54 -39.1 91.37 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.479 1.112 . . . . 0.0 110.357 -177.408 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -66.7 -37.56 84.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 110.257 178.395 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 40.4 mmtt -64.67 -43.13 94.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 178.284 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 34.1 mt -66.97 -37.71 84.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 109.32 -178.473 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.5 tttt -64.19 -44.82 90.79 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 1.099 . . . . 0.0 109.311 -179.766 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 86.9 tttt -67.98 -36.2 79.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.362 -177.555 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 42.9 tp -60.87 -50.97 71.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 177.781 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.2 ttt180 -53.19 -54.74 31.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.33 177.005 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.9 t-20 -56.02 -45.93 78.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.292 -174.799 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.61 -39.58 88.44 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 -175.671 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 66.4 tp -64.77 -40.81 95.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.225 -177.535 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -69.49 -35.64 75.74 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 0.0 109.285 -177.569 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.0 tttt -68.24 -38.08 81.47 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.555 1.159 . . . . 0.0 109.32 179.422 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 58.8 mmtt -74.19 -30.37 62.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.537 1.148 . . . . 0.0 109.27 -178.703 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 48.8 tp -69.61 -37.83 77.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.294 176.013 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 87.3 tttt -67.34 -34.84 78.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 109.318 174.919 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 97.32 22.11 17.95 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.482 1.113 . . . . 0.0 110.99 178.514 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 37.1 mt-10 56.82 30.1 17.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 0.77 . . . . 0.0 110.336 177.745 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 98.7 mttt . . . . . 0 C--O 1.209 -1.072 0 O-C-N 124.546 1.154 . . . . 0.0 109.207 179.27 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 66.9 m . . . . . 0 N--CA 1.454 -0.247 0 N-CA-C 109.96 -0.385 . . . . 0.0 109.96 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 65.7 mtt -135.3 151.29 50.41 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.582 1.176 . . . . 0.0 111.029 179.149 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 5.5 m-90 -132.28 73.13 1.51 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.148 . . . . 0.0 107.995 179.146 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 17.8 p -72.95 142.42 47.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 110.019 -176.4 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 76.96 -78.3 1.41 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.543 1.152 . . . . 0.0 111.011 179.515 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 86.9 mtp -107.55 141.13 39.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.488 0.758 . . . . 0.0 111.004 -175.58 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 7.3 t90 -155.28 -58.34 0.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 108.04 173.302 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -65.57 -33.5 76.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.15 . . . . 0.0 110.277 -179.819 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 95.0 mtt-85 -71.32 -34.15 70.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.332 178.919 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 82.3 mttt -71.06 -37.68 72.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 109.32 178.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 35.1 mt -71.37 -34.67 70.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.256 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 77.6 tttt -65.14 -41.8 94.43 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.591 1.182 . . . . 0.0 109.323 175.73 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.6 -37.29 86.19 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.415 1.072 . . . . 0.0 109.298 179.525 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 22.8 tp -61.31 -49.22 77.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 179.235 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 5.3 ttm180 -56.49 -54.69 42.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 110.319 177.754 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.0 t-20 -54.62 -45.16 73.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.59 1.181 . . . . 0.0 109.343 -176.202 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.19 -40.45 86.54 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.578 1.174 . . . . 0.0 109.264 -175.197 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 65.7 tp -63.04 -42.12 99.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.127 . . . . 0.0 109.266 -178.11 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 58.7 mtpt -68.39 -33.73 74.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 109.294 -178.565 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.4 tttt -67.65 -35.85 79.65 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.305 179.172 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.2 mttt -69.19 -40.37 78.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 109.299 178.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 46.9 mt -70.43 -30.54 67.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 109.295 -178.051 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 87.4 tttt -61.21 -44.14 97.75 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.463 1.102 . . . . 0.0 109.291 176.686 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 125.61 -14.8 7.19 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.482 1.114 . . . . 0.0 110.996 179.856 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 38.5 mt-10 -76.39 96.07 3.94 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.547 0.792 . . . . 0.0 110.269 177.487 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 20.3 pttp . . . . . 0 C--O 1.207 -1.137 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 -177.192 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 57.6 p . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 110.018 -0.364 . . . . 0.0 110.018 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 67.5 mtt -96.47 -54.92 3.09 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 0.0 111.007 -172.523 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 15.9 m-90 -89.6 80.71 6.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 107.99 -167.554 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 27.5 t -73.41 155.44 39.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.989 177.357 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -76.48 77.65 1.39 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.42 1.075 . . . . 0.0 111.018 178.576 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 17.0 ttt -154.27 123.25 6.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.577 0.81 . . . . 0.0 111.013 -177.948 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 15.0 t90 -159.0 -56.5 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 107.992 -174.158 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.33 -34.77 77.28 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.514 1.134 . . . . 0.0 110.252 -178.933 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -74.36 -30.7 62.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 110.341 -179.659 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.9 mttt -69.92 -37.43 75.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.26 176.349 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 56.9 mt -71.0 -33.8 70.74 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.426 1.079 . . . . 0.0 109.308 179.188 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -66.69 -41.56 87.88 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.258 176.847 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.8 tttt -65.36 -41.03 94.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.444 1.09 . . . . 0.0 109.252 179.58 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 40.6 tp -60.84 -51.01 71.13 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.588 1.18 . . . . 0.0 109.296 179.286 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.6 mtt180 -52.93 -55.22 24.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.319 178.284 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.4 t-20 -55.55 -46.66 77.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 109.329 -175.83 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.82 -38.32 88.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 -175.445 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 65.3 tp -66.56 -39.88 88.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.324 -176.584 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 60.9 tttp -67.3 -40.73 86.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 109.279 -178.175 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 58.6 mtpt -60.75 -44.9 96.11 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.465 1.103 . . . . 0.0 109.331 177.878 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 63.0 mttm -73.05 -29.31 62.89 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.516 1.135 . . . . 0.0 109.288 -174.288 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 56.7 tp -69.5 -36.7 76.73 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.503 1.127 . . . . 0.0 109.265 177.905 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -69.94 -45.24 67.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.544 1.152 . . . . 0.0 109.325 176.539 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 157.18 -45.38 0.5 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.424 1.078 . . . . 0.0 110.991 -177.147 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 33.0 tt0 53.5 71.62 0.49 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.53 0.782 . . . . 0.0 110.286 -173.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 88.6 tttt . . . . . 0 C--O 1.209 -1.057 0 O-C-N 124.441 1.088 . . . . 0.0 109.33 -174.797 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 78.7 p . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.003 -0.369 . . . . 0.0 110.003 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 66.1 mtt 53.06 72.58 0.41 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.54 1.15 . . . . 0.0 110.994 175.946 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 25.2 m-90 -75.04 143.38 43.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 108.055 -179.261 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 17.1 p -62.54 139.07 58.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.582 1.176 . . . . 0.0 109.973 -179.306 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 88.29 -60.28 4.05 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.518 1.136 . . . . 0.0 110.967 -176.442 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 24.3 ttt -59.97 -39.62 86.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 0.771 . . . . 0.0 110.953 179.848 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 14.5 t90 -65.17 -42.27 93.84 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.511 1.132 . . . . 0.0 108.017 -178.247 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 -67.88 -36.37 80.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 110.255 -176.423 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -67.4 -36.31 81.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 110.316 176.952 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 48.6 mtpt -66.7 -40.63 88.58 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.527 1.142 . . . . 0.0 109.332 178.711 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 43.0 mt -68.63 -35.84 77.82 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.263 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 86.3 tttt -67.01 -41.44 86.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 179.403 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -67.36 -40.04 85.74 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.137 . . . . 0.0 109.33 -178.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 45.4 tp -61.29 -51.18 69.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 178.642 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.0 mtt180 -53.44 -55.0 28.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.136 . . . . 0.0 110.302 178.558 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 25.4 t-20 -54.89 -46.81 74.84 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -176.556 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.32 -39.3 92.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 109.272 -174.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 62.7 tp -65.72 -41.19 92.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.561 1.163 . . . . 0.0 109.32 -177.335 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -66.6 -35.8 81.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.33 -179.559 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 34.1 ttpt -66.36 -37.5 85.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.324 179.344 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.5 mttt -67.6 -42.37 82.54 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 179.719 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 41.4 mt -69.75 -32.81 71.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.282 -177.152 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -70.74 -44.19 67.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.29 178.011 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 78.53 61.34 2.47 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.551 1.157 . . . . 0.0 110.943 -174.1 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 42.6 tt0 -146.02 104.44 3.83 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 0.755 . . . . 0.0 110.297 -175.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 97.4 mttt . . . . . 0 C--O 1.208 -1.104 0 O-C-N 124.537 1.148 . . . . 0.0 109.261 170.663 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 48.8 m . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.978 -0.378 . . . . 0.0 109.978 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 66.5 mtt -78.59 -50.88 10.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.959 177.681 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 7.5 m-90 -99.47 67.5 1.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 108.053 -177.432 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 30.7 t -73.72 148.24 42.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.529 1.143 . . . . 0.0 109.989 -177.227 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 80.72 -71.99 2.77 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.487 1.117 . . . . 0.0 110.937 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 61.8 mtt -130.12 157.08 43.4 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.563 0.802 . . . . 0.0 111.062 -179.185 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 7.6 t90 -145.84 -63.02 0.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 107.998 170.66 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -71.75 -36.87 70.56 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.527 1.142 . . . . 0.0 110.321 179.746 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.7 mtt180 -73.26 -25.55 60.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 110.267 176.217 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -72.33 -41.43 66.51 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 176.02 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 35.8 mt -69.93 -31.77 69.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.434 1.084 . . . . 0.0 109.346 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -67.41 -42.94 82.41 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 109.352 176.161 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -65.15 -39.59 93.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.461 1.101 . . . . 0.0 109.274 179.829 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 28.7 tp -62.73 -49.45 75.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.557 1.161 . . . . 0.0 109.285 179.57 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 62.2 mtt180 -53.41 -55.39 25.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.106 . . . . 0.0 110.259 177.717 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 25.3 t-20 -55.3 -46.69 76.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 109.328 -176.314 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.69 -39.67 94.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 -175.505 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.5 tp -65.61 -40.17 92.32 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 -177.324 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -69.38 -34.79 75.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.448 1.093 . . . . 0.0 109.315 -178.51 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 82.1 tttt -67.86 -38.27 82.89 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.474 1.109 . . . . 0.0 109.24 179.773 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 96.3 mttt -73.17 -35.48 66.43 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 -179.312 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 52.7 tp -68.15 -38.21 81.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.461 1.1 . . . . 0.0 109.309 179.622 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 84.5 tttt -68.23 -42.11 80.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.317 175.674 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 77.93 41.72 18.03 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.465 1.103 . . . . 0.0 111.108 -172.54 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 31.2 tt0 -71.5 -54.63 9.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 0.781 . . . . 0.0 110.318 -173.946 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 86.7 tttt . . . . . 0 C--O 1.209 -1.077 0 O-C-N 124.438 1.086 . . . . 0.0 109.324 -178.234 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 65.2 p . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.988 -0.375 . . . . 0.0 109.988 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 67.3 mtt -75.42 -38.4 59.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 111.002 -179.736 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 2.2 m-90 -110.27 154.73 23.02 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 -176.495 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 80.3 p -161.76 156.5 22.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 110.037 177.244 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 75.85 -77.11 1.32 Allowed Glycine 0 CA--C 1.529 0.922 0 O-C-N 124.491 1.119 . . . . 0.0 111.036 177.113 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 66.1 mtt -61.82 -36.11 80.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.419 0.717 . . . . 0.0 110.986 -179.545 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 14.7 t90 -65.22 -43.23 92.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 107.973 -178.891 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 -68.95 -35.74 77.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 1.153 . . . . 0.0 110.32 -175.609 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -69.76 -33.46 72.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 110.323 177.508 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.1 mttt -69.49 -39.05 77.86 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.116 . . . . 0.0 109.33 178.502 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 45.0 mt -68.92 -35.84 77.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.33 178.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -65.43 -41.11 93.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 177.55 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -65.93 -38.84 89.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 0.0 109.266 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 28.4 tp -60.85 -50.23 74.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.499 1.124 . . . . 0.0 109.272 178.479 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 8.2 ttt85 -53.42 -54.67 33.47 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 177.218 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.2 t-20 -56.16 -44.57 79.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 -175.411 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.1 -38.12 85.1 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.534 1.146 . . . . 0.0 109.228 -175.383 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.3 tp -65.1 -41.67 94.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.436 1.085 . . . . 0.0 109.317 -178.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 57.1 mtpt -68.73 -33.53 74.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.157 . . . . 0.0 109.254 -178.873 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.6 tttt -62.13 -40.76 97.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.431 1.082 . . . . 0.0 109.278 176.925 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.8 mttt -70.62 -44.2 67.71 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.487 1.117 . . . . 0.0 109.306 -176.73 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 60.4 mt -67.98 -38.48 82.77 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.462 1.101 . . . . 0.0 109.224 -174.753 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 61.4 tttp -73.32 -37.91 65.99 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 1.137 . . . . 0.0 109.292 179.907 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 79.08 34.49 33.23 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.494 1.121 . . . . 0.0 110.964 -174.22 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 40.9 tt0 -84.51 106.92 16.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 0.762 . . . . 0.0 110.265 -176.057 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 98.0 mttt . . . . . 0 C--O 1.208 -1.08 0 O-C-N 124.502 1.126 . . . . 0.0 109.361 170.958 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 82.0 p . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.986 -0.375 . . . . 0.0 109.986 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 66.7 mtt -86.69 73.18 10.08 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.495 1.122 . . . . 0.0 111.025 -174.032 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 2.1 m95 61.49 40.03 14.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 107.965 172.633 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 15.5 p -60.14 128.06 34.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 110.001 -178.779 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 113.5 -26.44 10.21 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.48 1.112 . . . . 0.0 110.96 -175.065 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 19.0 ptt? -149.39 30.05 0.77 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 0.769 . . . . 0.0 110.977 179.895 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 9.9 t90 -74.31 -41.4 61.2 Favored 'General case' 0 C--N 1.324 -0.529 0 N-CA-C 108.002 -1.11 . . . . 0.0 108.002 -178.266 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -65.56 -33.64 76.38 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.428 1.08 . . . . 0.0 110.281 -177.168 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -70.01 -35.34 74.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 110.301 178.701 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 49.7 mttm -73.0 -35.68 66.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.269 -179.559 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 34.2 mt -70.83 -34.03 71.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.314 178.556 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -67.34 -41.42 85.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.348 177.21 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -67.31 -38.07 84.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 109.306 -179.351 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 50.3 tp -61.98 -52.27 64.7 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.493 1.121 . . . . 0.0 109.224 178.086 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 60.8 mtt180 -52.15 -54.98 24.01 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.594 1.184 . . . . 0.0 110.323 177.691 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.3 t-20 -54.18 -46.77 72.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.105 . . . . 0.0 109.3 -176.455 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.41 -36.97 82.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 0.0 109.334 -175.072 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.6 tp -69.76 -36.2 75.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.421 1.076 . . . . 0.0 109.332 -174.168 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 84.8 tttt -61.83 -34.33 75.76 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.54 1.15 . . . . 0.0 109.36 -179.424 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.7 tttt -67.1 -29.53 69.31 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.525 1.141 . . . . 0.0 109.36 -178.33 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 97.7 mttt -77.19 -47.2 20.89 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 0.0 109.228 -179.089 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 90.2 mt -78.21 -56.3 4.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 0.0 109.343 -169.587 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 68.4 mmtt -84.35 -23.3 30.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.278 -171.278 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 99.63 -66.92 0.6 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.494 1.121 . . . . 0.0 110.965 179.621 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 36.6 mt-10 52.19 59.74 4.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.467 0.746 . . . . 0.0 110.265 -179.836 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 63.5 pttt . . . . . 0 C--O 1.209 -1.06 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -172.553 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 66.7 p . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.968 -0.382 . . . . 0.0 109.968 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 68.0 mtt -75.32 -32.45 60.94 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 0.0 111.021 179.088 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 9.6 m-90 -102.87 155.0 18.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.533 1.146 . . . . 0.0 108.011 -174.178 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 85.5 p -156.43 162.08 40.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.938 -179.937 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 77.89 56.1 3.92 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.451 1.094 . . . . 0.0 110.973 -178.172 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 25.3 mmt 52.82 81.79 0.08 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 0.752 . . . . 0.0 111.0 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 15.0 t90 -62.72 -34.69 77.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.599 1.187 . . . . 0.0 107.977 -174.667 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 -66.24 -37.61 85.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 110.285 -174.494 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 96.1 mtt180 -77.03 -27.36 54.46 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.466 1.103 . . . . 0.0 110.31 -179.513 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.5 mttt -69.57 -37.16 76.87 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.572 1.17 . . . . 0.0 109.294 174.651 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 38.2 mt -70.49 -34.78 72.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.342 178.152 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.1 tttt -66.11 -40.36 90.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.335 176.882 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.88 -41.11 91.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.569 1.168 . . . . 0.0 109.288 179.695 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 35.4 tp -60.56 -50.95 71.47 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.296 178.728 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 62.0 mtt180 -53.42 -54.95 29.39 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.533 1.146 . . . . 0.0 110.328 178.853 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 49.8 t30 -55.23 -46.41 76.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 109.298 -176.862 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.16 -38.75 92.16 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 109.307 -175.554 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.6 tp -67.08 -39.77 86.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 -177.794 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.8 tttt -65.06 -38.78 91.91 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 0.0 109.357 -179.749 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 59.1 mtpt -68.52 -32.44 72.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.294 179.022 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 70.1 tttt -66.62 -43.42 84.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 1.155 . . . . 0.0 109.364 177.866 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 32.5 mt -71.71 -32.49 67.86 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 109.277 -176.967 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 87.1 tttt -72.18 -36.34 69.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 178.541 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 92.65 17.57 44.57 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.517 1.136 . . . . 0.0 111.056 -171.028 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 29.9 tt0 -86.51 -26.86 24.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 0.756 . . . . 0.0 110.278 178.784 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 63.8 tttm . . . . . 0 C--O 1.209 -1.065 0 O-C-N 124.475 1.109 . . . . 0.0 109.317 -177.826 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.297 -0.26 . . . . 0.0 110.297 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -71.5 -29.1 64.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 110.311 178.555 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 21.0 tttt -73.63 -37.04 65.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.353 178.632 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 43.7 mt -70.88 -34.54 71.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 178.276 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -66.82 -41.96 86.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.348 177.248 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.62 -41.07 93.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.924 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 42.5 tp -60.84 -51.25 70.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.319 179.111 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.5 mtt180 -53.17 -54.83 30.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.421 1.075 . . . . 0.0 110.33 178.625 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 25.1 t-20 -54.97 -46.48 75.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.316 -176.522 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.56 -38.99 91.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.261 -174.941 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.8 tp -65.76 -41.01 92.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 -177.628 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.1 tttt -68.27 -36.28 79.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 109.29 -178.662 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.6 tttt -63.62 -43.09 97.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 109.285 178.427 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 96.7 mttt . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 109.259 -177.091 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 110.336 -0.246 . . . . 0.0 110.336 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.7 mtt180 -73.67 -26.04 60.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 110.267 176.426 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 20.9 tttt -73.14 -38.64 66.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.331 176.856 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 31.6 mt -71.51 -32.53 68.3 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.44 1.088 . . . . 0.0 109.36 178.826 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -66.48 -41.84 88.34 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.511 1.132 . . . . 0.0 109.237 175.199 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -65.39 -37.74 87.89 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.458 1.099 . . . . 0.0 109.317 179.591 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 28.5 tp -61.12 -49.82 75.7 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.43 1.081 . . . . 0.0 109.257 177.832 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.4 ttt180 -52.65 -54.76 28.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 110.271 176.35 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.4 t-20 -56.37 -45.71 80.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.404 1.065 . . . . 0.0 109.32 -174.513 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.9 -40.31 91.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 109.325 -176.562 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 65.6 tp -64.31 -39.67 94.37 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 0.0 109.345 -176.826 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.4 tttt -66.24 -36.63 83.53 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 1.152 . . . . 0.0 109.324 -178.28 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 57.8 mtpt -69.38 -32.9 72.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.299 -179.53 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.7 mttt . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.305 179.605 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 81.9 mtp180 . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -74.69 -31.98 62.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.453 1.095 . . . . 0.0 110.282 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 84.1 mttt -68.28 -39.88 81.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.295 176.214 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 30.4 mt -70.76 -33.76 71.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 109.255 -179.424 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -65.3 -42.05 93.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.43 1.081 . . . . 0.0 109.305 175.863 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.8 tttt -65.63 -38.18 88.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 109.291 -179.86 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 29.1 tp -60.73 -50.36 73.79 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.505 1.128 . . . . 0.0 109.256 178.028 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.4 ttt180 -52.93 -54.66 31.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.12 . . . . 0.0 110.299 177.053 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.4 t-20 -56.28 -45.0 80.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.571 1.169 . . . . 0.0 109.305 -175.361 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.7 -36.54 80.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.35 -174.906 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 63.7 tp -67.0 -41.88 85.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.282 -178.789 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 87.3 tttt -67.82 -36.28 80.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.278 -178.807 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.7 tttt -67.42 -35.99 80.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.245 178.642 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 76.2 tttt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.335 179.779 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 73.9 ttt180 . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 110.305 -0.257 . . . . 0.0 110.305 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -69.7 -33.83 73.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.123 . . . . 0.0 110.287 179.73 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.7 mttt -70.46 -39.38 74.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.284 178.798 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 31.0 mt -70.91 -33.49 70.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 -179.503 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -66.88 -41.81 86.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 109.359 176.589 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -64.4 -39.46 93.9 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 179.027 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 30.8 tp -60.6 -50.18 74.57 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 109.312 178.856 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.3 ttt180 -53.39 -54.75 32.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.438 1.086 . . . . 0.0 110.31 177.347 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 55.3 t30 -57.64 -43.75 85.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.585 1.178 . . . . 0.0 109.302 -174.16 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.87 -40.17 87.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 109.298 -176.511 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 66.4 tp -63.75 -40.22 96.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.161 . . . . 0.0 109.309 -178.674 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.4 tttt -66.32 -43.52 85.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.262 -179.175 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 80.8 tttt -61.06 -38.86 87.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 109.298 -178.392 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 97.1 mttt . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.394 1.059 . . . . 0.0 109.302 -176.795 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 110.305 -0.257 . . . . 0.0 110.305 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 92.1 mtt180 -75.87 -29.16 58.43 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 0.0 110.329 -179.788 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 81.8 mttt -70.62 -37.97 73.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.432 1.083 . . . . 0.0 109.34 176.175 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 53.2 mt -68.18 -36.93 80.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.551 1.157 . . . . 0.0 109.292 177.582 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.3 tttt -65.85 -41.39 91.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.334 178.558 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -65.89 -41.32 91.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.55 1.156 . . . . 0.0 109.311 -179.414 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 38.4 tp -61.28 -51.05 70.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.292 179.646 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.5 mtt180 -54.28 -55.08 31.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 110.294 178.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 25.5 t-20 -54.68 -46.69 74.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.449 1.093 . . . . 0.0 109.276 -176.76 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.08 -39.9 93.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.127 . . . . 0.0 109.277 -174.842 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 62.9 tp -65.44 -41.36 93.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.097 . . . . 0.0 109.253 -177.491 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -67.17 -34.94 78.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 109.307 -179.033 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.3 tttm -67.04 -37.82 84.78 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 109.274 179.364 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.6 mttt . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 179.998 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.302 -0.259 . . . . 0.0 110.302 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 96.3 mtt180 -74.86 -29.05 60.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 110.342 -179.173 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.4 mttt -70.25 -35.73 74.0 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 176.173 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 43.8 mt -70.86 -35.28 72.34 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 1.136 . . . . 0.0 109.312 177.679 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -66.01 -40.9 91.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 177.026 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.71 -41.15 92.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 109.329 179.871 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 45.6 tp -59.68 -52.57 64.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.298 178.461 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 62.5 mtt180 -52.04 -54.91 24.48 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.552 1.158 . . . . 0.0 110.347 178.382 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 21.7 t-20 -54.29 -47.76 72.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.29 -176.685 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.92 -34.81 77.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.283 -173.525 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 54.6 tp -69.38 -38.91 78.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.294 -175.943 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 38.5 ttmt -67.32 -37.46 83.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.37 177.512 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.1 tttm -61.7 -36.39 80.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.277 179.041 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.5 mttt . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 109.345 -178.053 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.267 -0.271 . . . . 0.0 110.267 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -70.69 -30.73 67.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 0.0 110.321 177.158 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 21.0 tttt -72.91 -36.53 67.3 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 0.0 109.293 179.281 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 38.3 mt -72.75 -32.14 65.44 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.319 178.851 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -67.4 -41.01 85.63 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 175.686 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.8 tttt -65.31 -40.86 94.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.341 179.015 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 35.4 tp -60.74 -50.94 71.44 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.121 . . . . 0.0 109.275 178.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.7 mtt180 -53.19 -55.0 27.76 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.456 1.097 . . . . 0.0 110.327 178.518 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.6 t-20 -55.55 -46.3 77.15 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.255 -176.29 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.43 -39.09 91.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 109.269 -174.928 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 63.9 tp -64.64 -44.09 91.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.128 . . . . 0.0 109.304 -178.098 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 60.9 tttp -65.3 -36.83 85.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 109.234 -178.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.0 tttt -64.47 -38.64 91.72 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.47 1.107 . . . . 0.0 109.253 179.182 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 56.5 mmtt . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 109.265 -176.731 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 81.4 mtp180 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.325 -0.25 . . . . 0.0 110.325 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.0 mtt180 -67.59 -34.82 77.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.239 178.18 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 52.5 mttm -72.58 -35.35 67.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 -178.937 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 29.0 mt -68.98 -37.18 78.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 109.331 177.447 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -64.57 -42.72 95.46 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.45 1.094 . . . . 0.0 109.228 177.948 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.1 tttt -65.21 -39.55 92.93 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.576 1.173 . . . . 0.0 109.228 -179.723 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 34.4 tp -60.78 -50.62 72.7 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 179.577 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.7 ttt180 -53.91 -54.71 35.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 110.283 177.75 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 18.8 t30 -55.59 -45.63 77.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 109.327 -175.104 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.89 -40.67 91.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.407 1.067 . . . . 0.0 109.334 -176.893 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 68.9 tp -64.54 -38.47 91.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.557 1.161 . . . . 0.0 109.32 -175.392 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 60.1 mtpt -65.51 -41.73 92.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 -177.819 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 26.7 mtpt -68.19 -36.27 79.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.259 -178.264 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 57.9 mttm . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 -179.969 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 89.1 mtm180 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -72.9 -26.87 61.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.278 176.369 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 20.9 tttt -73.15 -36.58 66.68 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.483 1.115 . . . . 0.0 109.322 177.536 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 44.4 mt -72.24 -33.27 67.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.105 . . . . 0.0 109.284 178.583 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.1 tttt -65.7 -41.81 91.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.312 175.205 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.65 -38.3 88.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 179.596 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 28.2 tp -60.75 -49.52 77.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 177.948 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.3 ttt180 -53.13 -54.77 30.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.436 1.085 . . . . 0.0 110.259 176.944 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.4 t-20 -56.43 -45.5 80.72 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.513 1.133 . . . . 0.0 109.362 -174.927 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.17 -39.87 90.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.557 1.16 . . . . 0.0 109.298 -175.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 63.8 tp -64.3 -41.92 96.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.257 -177.688 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -67.08 -35.35 79.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 109.272 -178.706 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.3 tttt -65.53 -37.52 86.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 109.294 178.926 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.6 mttt . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -178.49 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 82.4 mtp180 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.241 -0.281 . . . . 0.0 110.241 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.7 mtt180 -69.77 -33.9 73.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.469 1.105 . . . . 0.0 110.352 174.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 46.7 mtpt -66.49 -42.54 87.28 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 0.0 109.241 178.117 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 15.6 mt -66.53 -36.01 81.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 109.249 -179.704 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -67.3 -44.73 78.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.423 1.077 . . . . 0.0 109.336 -178.533 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 92.3 mttt -73.23 -32.93 65.04 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.537 1.148 . . . . 0.0 109.232 -175.673 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 47.4 tp -62.64 -51.64 66.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.448 1.092 . . . . 0.0 109.324 175.181 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 57.7 mtt180 -51.71 -54.97 22.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 110.362 176.351 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 21.2 t-20 -54.98 -46.68 75.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -175.787 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.69 -39.55 91.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.134 . . . . 0.0 109.272 -176.11 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 67.6 tp -66.31 -38.62 88.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.242 -175.191 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.1 tttt -67.43 -38.83 85.17 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 109.288 -178.516 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 88.2 mttt -65.96 -37.27 85.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.268 179.911 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 58.2 mmtt . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.573 1.171 . . . . 0.0 109.321 -174.437 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 39.9 ttm180 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.244 -0.28 . . . . 0.0 110.244 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 93.0 mtt180 -65.21 -27.4 68.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 110.286 166.512 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 21.4 tttt -67.17 -31.5 71.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.095 . . . . 0.0 109.275 174.782 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 58.0 mt -92.68 15.06 15.3 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.46 1.1 . . . . 0.0 109.289 -177.457 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.6 mttt -124.15 28.81 6.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 109.29 163.278 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.5 tttt -144.33 -56.32 0.36 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.364 178.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 16.7 tp -64.29 -47.7 78.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 173.609 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.2 ttt180 -58.85 -54.55 45.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.093 . . . . 0.0 110.335 177.005 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.7 t-20 -54.0 -46.06 71.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.257 -176.938 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.19 -43.19 92.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.428 1.08 . . . . 0.0 109.294 -175.835 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 66.2 tp -61.08 -43.09 99.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 109.276 -178.228 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -66.92 -37.05 83.61 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.478 1.111 . . . . 0.0 109.262 -177.46 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.7 tttt -64.58 -35.91 82.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.472 1.107 . . . . 0.0 109.304 178.717 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 13.8 mptt . . . . . 0 C--N 1.326 -0.424 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 -178.292 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.381 -0.229 . . . . 0.0 110.381 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 66.9 mtp180 -74.46 -30.29 61.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 110.302 -178.693 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.2 mttt -71.05 -35.61 72.02 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.582 1.176 . . . . 0.0 109.301 177.07 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 24.3 mt -71.65 -34.86 70.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.444 1.09 . . . . 0.0 109.309 178.044 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -65.55 -40.51 92.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.252 176.26 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -66.16 -38.88 89.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.445 1.091 . . . . 0.0 109.293 179.515 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 30.5 tp -60.46 -50.0 75.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 178.057 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.5 ttt180 -53.52 -54.73 33.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.153 . . . . 0.0 110.254 177.344 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.8 t-20 -55.5 -46.86 76.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 -175.568 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.54 -40.54 95.77 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 -175.928 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 65.9 tp -64.29 -39.51 94.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.448 1.093 . . . . 0.0 109.353 -177.483 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -68.34 -37.85 80.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.445 1.09 . . . . 0.0 109.255 -177.154 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 51.1 mtpt -68.81 -36.69 78.55 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.575 1.172 . . . . 0.0 109.311 -179.921 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.1 mttt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.573 1.171 . . . . 0.0 109.292 179.059 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 75.1 ttt180 . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.357 -0.238 . . . . 0.0 110.357 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -66.7 -37.56 84.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 110.257 178.395 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 40.4 mmtt -64.67 -43.13 94.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 178.284 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 34.1 mt -66.97 -37.71 84.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 109.32 -178.473 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.5 tttt -64.19 -44.82 90.79 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 1.099 . . . . 0.0 109.311 -179.766 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 86.9 tttt -67.98 -36.2 79.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.362 -177.555 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 42.9 tp -60.87 -50.97 71.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 177.781 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.2 ttt180 -53.19 -54.74 31.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.33 177.005 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.9 t-20 -56.02 -45.93 78.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.292 -174.799 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.61 -39.58 88.44 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 -175.671 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 66.4 tp -64.77 -40.81 95.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.225 -177.535 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -69.49 -35.64 75.74 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 0.0 109.285 -177.569 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.0 tttt -68.24 -38.08 81.47 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.555 1.159 . . . . 0.0 109.32 179.422 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 58.8 mmtt . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.537 1.148 . . . . 0.0 109.27 -178.703 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 110.277 -0.268 . . . . 0.0 110.277 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 95.0 mtt-85 -71.32 -34.15 70.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.332 178.919 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 82.3 mttt -71.06 -37.68 72.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 109.32 178.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 35.1 mt -71.37 -34.67 70.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.256 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 77.6 tttt -65.14 -41.8 94.43 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.591 1.182 . . . . 0.0 109.323 175.73 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.6 -37.29 86.19 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.415 1.072 . . . . 0.0 109.298 179.525 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 22.8 tp -61.31 -49.22 77.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 179.235 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 5.3 ttm180 -56.49 -54.69 42.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 110.319 177.754 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.0 t-20 -54.62 -45.16 73.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.59 1.181 . . . . 0.0 109.343 -176.202 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.19 -40.45 86.54 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.578 1.174 . . . . 0.0 109.264 -175.197 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 65.7 tp -63.04 -42.12 99.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.127 . . . . 0.0 109.266 -178.11 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 58.7 mtpt -68.39 -33.73 74.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 109.294 -178.565 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.4 tttt -67.65 -35.85 79.65 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.305 179.172 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.2 mttt . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 109.299 178.967 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.252 -0.277 . . . . 0.0 110.252 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -74.36 -30.7 62.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 110.341 -179.659 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.9 mttt -69.92 -37.43 75.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.26 176.349 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 56.9 mt -71.0 -33.8 70.74 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.426 1.079 . . . . 0.0 109.308 179.188 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -66.69 -41.56 87.88 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.258 176.847 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.8 tttt -65.36 -41.03 94.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.444 1.09 . . . . 0.0 109.252 179.58 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 40.6 tp -60.84 -51.01 71.13 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.588 1.18 . . . . 0.0 109.296 179.286 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.6 mtt180 -52.93 -55.22 24.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.319 178.284 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.4 t-20 -55.55 -46.66 77.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 109.329 -175.83 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.82 -38.32 88.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 -175.445 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 65.3 tp -66.56 -39.88 88.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.324 -176.584 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 60.9 tttp -67.3 -40.73 86.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 109.279 -178.175 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 58.6 mtpt -60.75 -44.9 96.11 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.465 1.103 . . . . 0.0 109.331 177.878 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 63.0 mttm . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.516 1.135 . . . . 0.0 109.288 -174.288 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.255 -0.276 . . . . 0.0 110.255 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -67.4 -36.31 81.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 110.316 176.952 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 48.6 mtpt -66.7 -40.63 88.58 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.527 1.142 . . . . 0.0 109.332 178.711 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 43.0 mt -68.63 -35.84 77.82 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.263 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 86.3 tttt -67.01 -41.44 86.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 179.403 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -67.36 -40.04 85.74 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.137 . . . . 0.0 109.33 -178.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 45.4 tp -61.29 -51.18 69.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 178.642 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.0 mtt180 -53.44 -55.0 28.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.136 . . . . 0.0 110.302 178.558 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 25.4 t-20 -54.89 -46.81 74.84 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -176.556 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.32 -39.3 92.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 109.272 -174.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 62.7 tp -65.72 -41.19 92.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.561 1.163 . . . . 0.0 109.32 -177.335 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -66.6 -35.8 81.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.33 -179.559 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 34.1 ttpt -66.36 -37.5 85.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.324 179.344 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.5 mttt . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 179.719 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.7 mtt180 -73.26 -25.55 60.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 110.267 176.217 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -72.33 -41.43 66.51 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 176.02 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 35.8 mt -69.93 -31.77 69.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.434 1.084 . . . . 0.0 109.346 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -67.41 -42.94 82.41 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 109.352 176.161 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -65.15 -39.59 93.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.461 1.101 . . . . 0.0 109.274 179.829 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 28.7 tp -62.73 -49.45 75.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.557 1.161 . . . . 0.0 109.285 179.57 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 62.2 mtt180 -53.41 -55.39 25.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.106 . . . . 0.0 110.259 177.717 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 25.3 t-20 -55.3 -46.69 76.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 109.328 -176.314 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.69 -39.67 94.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 -175.505 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.5 tp -65.61 -40.17 92.32 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 -177.324 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -69.38 -34.79 75.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.448 1.093 . . . . 0.0 109.315 -178.51 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 82.1 tttt -67.86 -38.27 82.89 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.474 1.109 . . . . 0.0 109.24 179.773 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 96.3 mttt . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 -179.312 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -69.76 -33.46 72.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 110.323 177.508 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.1 mttt -69.49 -39.05 77.86 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.116 . . . . 0.0 109.33 178.502 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 45.0 mt -68.92 -35.84 77.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.33 178.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -65.43 -41.11 93.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 177.55 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -65.93 -38.84 89.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 0.0 109.266 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 28.4 tp -60.85 -50.23 74.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.499 1.124 . . . . 0.0 109.272 178.479 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 8.2 ttt85 -53.42 -54.67 33.47 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 177.218 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.2 t-20 -56.16 -44.57 79.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 -175.411 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.1 -38.12 85.1 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.534 1.146 . . . . 0.0 109.228 -175.383 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.3 tp -65.1 -41.67 94.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.436 1.085 . . . . 0.0 109.317 -178.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 57.1 mtpt -68.73 -33.53 74.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.157 . . . . 0.0 109.254 -178.873 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.6 tttt -62.13 -40.76 97.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.431 1.082 . . . . 0.0 109.278 176.925 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.8 mttt . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.487 1.117 . . . . 0.0 109.306 -176.73 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.281 -0.266 . . . . 0.0 110.281 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -70.01 -35.34 74.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 110.301 178.701 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 49.7 mttm -73.0 -35.68 66.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.269 -179.559 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 34.2 mt -70.83 -34.03 71.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.314 178.556 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -67.34 -41.42 85.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.348 177.21 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -67.31 -38.07 84.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 109.306 -179.351 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 50.3 tp -61.98 -52.27 64.7 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.493 1.121 . . . . 0.0 109.224 178.086 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 60.8 mtt180 -52.15 -54.98 24.01 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.594 1.184 . . . . 0.0 110.323 177.691 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.3 t-20 -54.18 -46.77 72.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.105 . . . . 0.0 109.3 -176.455 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.41 -36.97 82.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 0.0 109.334 -175.072 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.6 tp -69.76 -36.2 75.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.421 1.076 . . . . 0.0 109.332 -174.168 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 84.8 tttt -61.83 -34.33 75.76 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.54 1.15 . . . . 0.0 109.36 -179.424 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.7 tttt -67.1 -29.53 69.31 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.525 1.141 . . . . 0.0 109.36 -178.33 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 97.7 mttt . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 0.0 109.228 -179.089 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 96.1 mtt180 -77.03 -27.36 54.46 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.466 1.103 . . . . 0.0 110.31 -179.513 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.5 mttt -69.57 -37.16 76.87 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.572 1.17 . . . . 0.0 109.294 174.651 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 38.2 mt -70.49 -34.78 72.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.342 178.152 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.1 tttt -66.11 -40.36 90.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.335 176.882 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.88 -41.11 91.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.569 1.168 . . . . 0.0 109.288 179.695 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 35.4 tp -60.56 -50.95 71.47 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.296 178.728 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 62.0 mtt180 -53.42 -54.95 29.39 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.533 1.146 . . . . 0.0 110.328 178.853 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 49.8 t30 -55.23 -46.41 76.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 109.298 -176.862 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.16 -38.75 92.16 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 109.307 -175.554 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.6 tp -67.08 -39.77 86.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 -177.794 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.8 tttt -65.06 -38.78 91.91 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 0.0 109.357 -179.749 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 59.1 mtpt -68.52 -32.44 72.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.294 179.022 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 70.1 tttt . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.548 1.155 . . . . 0.0 109.364 177.866 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 31.6 t . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.99 -0.374 . . . . 0.0 109.99 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 68.3 mtt -85.82 -24.49 26.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.451 1.094 . . . . 0.0 111.004 174.716 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 49.2 p90 -103.87 142.98 33.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 108.001 -177.617 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 13.3 p -74.42 166.46 23.47 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 110.007 174.074 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -51.72 -46.78 53.94 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.491 1.119 . . . . 0.0 110.996 179.388 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 15.4 ttt -77.71 122.71 25.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.554 0.797 . . . . 0.0 111.0 170.097 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 13.4 t90 -154.84 -60.26 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 107.989 -177.133 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 -65.74 -37.24 85.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.297 -178.019 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -71.5 -29.1 64.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 110.311 178.555 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 21.0 tttt -73.63 -37.04 65.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.353 178.632 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 43.7 mt -70.88 -34.54 71.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 178.276 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -66.82 -41.96 86.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.348 177.248 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.62 -41.07 93.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.924 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 42.5 tp -60.84 -51.25 70.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.319 179.111 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.5 mtt180 -53.17 -54.83 30.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.421 1.075 . . . . 0.0 110.33 178.625 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 25.1 t-20 -54.97 -46.48 75.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.316 -176.522 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.56 -38.99 91.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.261 -174.941 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.8 tp -65.76 -41.01 92.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 -177.628 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.1 tttt -68.27 -36.28 79.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 109.29 -178.662 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.6 tttt -63.62 -43.09 97.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 109.285 178.427 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 96.7 mttt -71.21 -35.62 71.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 109.259 -177.091 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 54.6 tp -70.72 -43.06 69.72 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.508 1.13 . . . . 0.0 109.282 -175.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 86.9 tttt -77.18 -58.08 3.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 109.265 -175.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 158.41 -73.04 0.23 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.477 1.111 . . . . 0.0 111.008 -176.057 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 38.4 tt0 -162.62 -61.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.532 0.784 . . . . 0.0 110.325 -178.899 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 54.6 mtmt . . . . . 0 C--O 1.208 -1.096 0 O-C-N 124.48 1.112 . . . . 0.0 109.254 -173.758 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 62.4 p . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.947 -0.39 . . . . 0.0 109.947 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 68.1 mtt -75.3 -33.37 61.18 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.396 1.06 . . . . 0.0 110.997 179.73 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 6.1 m-90 -104.65 155.76 18.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.133 . . . . 0.0 107.96 -174.273 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 31.6 t -152.41 142.32 22.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 0.0 109.972 177.332 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 72.15 -80.55 0.6 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.56 1.162 . . . . 0.0 111.026 -173.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 60.8 mtt -104.75 147.06 28.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 0.79 . . . . 0.0 110.985 179.601 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 11.2 t90 -147.23 -61.31 0.28 Allowed 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 107.952 -1.129 . . . . 0.0 107.952 168.217 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -68.6 -36.5 78.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 0.0 110.336 175.267 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.7 mtt180 -73.67 -26.04 60.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 110.267 176.426 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 20.9 tttt -73.14 -38.64 66.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.331 176.856 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 31.6 mt -71.51 -32.53 68.3 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.44 1.088 . . . . 0.0 109.36 178.826 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -66.48 -41.84 88.34 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.511 1.132 . . . . 0.0 109.237 175.199 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -65.39 -37.74 87.89 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.458 1.099 . . . . 0.0 109.317 179.591 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 28.5 tp -61.12 -49.82 75.7 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.43 1.081 . . . . 0.0 109.257 177.832 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.4 ttt180 -52.65 -54.76 28.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 110.271 176.35 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.4 t-20 -56.37 -45.71 80.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.404 1.065 . . . . 0.0 109.32 -174.513 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.9 -40.31 91.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 0.0 109.325 -176.562 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 65.6 tp -64.31 -39.67 94.37 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 0.0 109.345 -176.826 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.4 tttt -66.24 -36.63 83.53 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 1.152 . . . . 0.0 109.324 -178.28 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 57.8 mtpt -69.38 -32.9 72.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.299 -179.53 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.7 mttt -70.95 -41.43 71.13 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.305 179.605 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 46.6 mt -70.43 -35.88 73.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 -178.342 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 80.4 tttt -73.57 -37.99 65.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 109.311 179.399 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 80.15 39.01 16.98 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.481 1.113 . . . . 0.0 111.02 -168.821 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 32.7 tt0 -76.93 -58.73 3.12 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 0.762 . . . . 0.0 110.331 -173.367 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 86.0 tttt . . . . . 0 C--O 1.209 -1.037 0 O-C-N 124.506 1.129 . . . . 0.0 109.288 -177.377 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 48.6 m . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.024 -0.362 . . . . 0.0 110.024 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 68.1 mtt -75.88 -32.3 59.63 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.591 1.182 . . . . 0.0 111.0 -179.322 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 7.4 m-90 -101.52 151.08 22.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 108.032 -171.156 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 33.3 t -156.06 157.56 36.29 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.509 1.131 . . . . 0.0 109.983 -178.483 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 77.82 -91.04 1.08 Allowed Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.527 1.142 . . . . 0.0 110.952 178.528 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 25.5 ptm -160.16 34.79 0.17 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.557 0.798 . . . . 0.0 110.97 178.55 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 10.6 t90 -69.96 -32.21 70.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 107.998 -175.394 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 81.9 mtp180 -66.34 -35.74 81.12 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 110.292 179.944 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -74.69 -31.98 62.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.453 1.095 . . . . 0.0 110.282 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 84.1 mttt -68.28 -39.88 81.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.295 176.214 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 30.4 mt -70.76 -33.76 71.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 109.255 -179.424 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -65.3 -42.05 93.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.43 1.081 . . . . 0.0 109.305 175.863 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.8 tttt -65.63 -38.18 88.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 109.291 -179.86 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 29.1 tp -60.73 -50.36 73.79 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.505 1.128 . . . . 0.0 109.256 178.028 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.4 ttt180 -52.93 -54.66 31.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.12 . . . . 0.0 110.299 177.053 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.4 t-20 -56.28 -45.0 80.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.571 1.169 . . . . 0.0 109.305 -175.361 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.7 -36.54 80.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.35 -174.906 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 63.7 tp -67.0 -41.88 85.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.282 -178.789 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 87.3 tttt -67.82 -36.28 80.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.278 -178.807 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.7 tttt -67.42 -35.99 80.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.245 178.642 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 76.2 tttt -66.36 -42.84 87.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.335 179.779 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 36.5 mt -72.08 -47.19 53.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.294 -173.512 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 86.3 tttt -78.46 -49.55 13.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.37 -173.153 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 90.05 55.73 1.94 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.505 1.128 . . . . 0.0 111.055 179.709 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 47.2 mt-10 -87.36 157.95 19.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 0.771 . . . . 0.0 110.301 175.778 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 88.2 tttt . . . . . 0 C--O 1.209 -1.043 0 O-C-N 124.474 1.109 . . . . 0.0 109.233 174.447 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 63.9 m . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.988 -0.375 . . . . 0.0 109.988 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 18.5 mmt -74.13 134.25 42.85 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.106 . . . . 0.0 111.029 -177.13 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 2.2 m95 57.01 55.01 6.41 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.565 1.165 . . . . 0.0 108.01 176.782 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 33.1 t -139.26 148.95 43.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 110.002 179.392 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 69.27 -145.95 43.49 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.478 1.111 . . . . 0.0 110.97 -175.689 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 66.8 mtt -76.55 73.32 3.26 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 0.759 . . . . 0.0 111.01 174.781 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 6.8 t90 -150.94 -58.4 0.17 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 108.007 -178.725 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 73.9 ttt180 -63.45 -36.89 85.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 1.153 . . . . 0.0 110.305 174.303 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -69.7 -33.83 73.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.123 . . . . 0.0 110.287 179.73 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.7 mttt -70.46 -39.38 74.33 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.284 178.798 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 31.0 mt -70.91 -33.49 70.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 -179.503 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -66.88 -41.81 86.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 109.359 176.589 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -64.4 -39.46 93.9 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 179.027 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 30.8 tp -60.6 -50.18 74.57 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 109.312 178.856 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.3 ttt180 -53.39 -54.75 32.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.438 1.086 . . . . 0.0 110.31 177.347 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 55.3 t30 -57.64 -43.75 85.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.585 1.178 . . . . 0.0 109.302 -174.16 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.87 -40.17 87.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 109.298 -176.511 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 66.4 tp -63.75 -40.22 96.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.161 . . . . 0.0 109.309 -178.674 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.4 tttt -66.32 -43.52 85.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.262 -179.175 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 80.8 tttt -61.06 -38.86 87.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 109.298 -178.392 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 97.1 mttt -75.95 -34.8 59.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.394 1.059 . . . . 0.0 109.302 -176.795 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 56.8 tp -68.95 -43.02 75.88 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.493 1.121 . . . . 0.0 109.275 -176.212 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 83.0 tttt -72.48 -39.5 67.65 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.492 1.12 . . . . 0.0 109.278 176.796 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 88.07 49.68 3.7 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.451 1.094 . . . . 0.0 111.007 177.689 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 48.0 mt-10 -87.23 154.5 20.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 0.762 . . . . 0.0 110.312 177.803 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 98.4 mttt . . . . . 0 C--O 1.208 -1.126 0 O-C-N 124.548 1.155 . . . . 0.0 109.272 178.997 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 73.9 p . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.025 -0.361 . . . . 0.0 110.025 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 20.4 mmt -70.52 156.14 39.8 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.456 1.098 . . . . 0.0 111.02 179.166 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 24.1 m-90 -110.64 163.36 13.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.612 1.195 . . . . 0.0 107.982 -176.095 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 83.7 p -155.26 163.71 39.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 110.021 -178.94 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 95.35 83.39 1.63 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.446 1.092 . . . . 0.0 110.994 -179.253 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 53.5 mtt 53.94 35.91 23.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 0.751 . . . . 0.0 111.05 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 18.2 t90 -67.24 -45.5 76.54 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 1.126 . . . . 0.0 108.003 -172.712 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -67.65 -34.23 76.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 0.0 110.305 -175.453 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 92.1 mtt180 -75.87 -29.16 58.43 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 0.0 110.329 -179.788 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 81.8 mttt -70.62 -37.97 73.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.432 1.083 . . . . 0.0 109.34 176.175 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 53.2 mt -68.18 -36.93 80.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.551 1.157 . . . . 0.0 109.292 177.582 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.3 tttt -65.85 -41.39 91.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.334 178.558 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -65.89 -41.32 91.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.55 1.156 . . . . 0.0 109.311 -179.414 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 38.4 tp -61.28 -51.05 70.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.292 179.646 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.5 mtt180 -54.28 -55.08 31.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 110.294 178.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 25.5 t-20 -54.68 -46.69 74.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.449 1.093 . . . . 0.0 109.276 -176.76 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.08 -39.9 93.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.127 . . . . 0.0 109.277 -174.842 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 62.9 tp -65.44 -41.36 93.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.097 . . . . 0.0 109.253 -177.491 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -67.17 -34.94 78.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 109.307 -179.033 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.3 tttm -67.04 -37.82 84.78 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.466 1.104 . . . . 0.0 109.274 179.364 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.6 mttt -67.82 -42.22 81.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 43.3 mt -70.0 -32.68 70.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.122 . . . . 0.0 109.362 -177.878 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 87.5 tttt -68.95 -44.45 72.96 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.548 1.155 . . . . 0.0 109.343 177.821 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 87.6 -63.41 3.88 Favored Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.541 1.15 . . . . 0.0 111.015 -174.063 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 26.7 tt0 57.52 70.66 0.63 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 0.761 . . . . 0.0 110.297 172.257 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 61.6 pttt . . . . . 0 C--O 1.208 -1.13 0 O-C-N 124.461 1.101 . . . . 0.0 109.333 -173.433 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 48.1 m . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.936 -0.394 . . . . 0.0 109.936 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 27.2 ttt -161.75 141.54 10.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.129 . . . . 0.0 111.009 -178.77 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 22.3 m-90 -80.79 74.5 7.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.561 1.163 . . . . 0.0 107.979 173.82 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 37.0 m -69.88 152.98 43.89 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 109.994 -176.868 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 90.03 53.93 2.27 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.371 1.045 . . . . 0.0 111.021 177.929 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 23.8 mmt 48.34 84.27 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 0.745 . . . . 0.0 111.001 -179.046 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 9.4 t90 -51.18 -42.91 61.18 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.937 -1.135 . . . . 0.0 107.937 178.337 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -63.92 -38.65 91.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.129 . . . . 0.0 110.302 -168.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 96.3 mtt180 -74.86 -29.05 60.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 110.342 -179.173 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.4 mttt -70.25 -35.73 74.0 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 176.173 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 43.8 mt -70.86 -35.28 72.34 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 1.136 . . . . 0.0 109.312 177.679 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -66.01 -40.9 91.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 177.026 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.71 -41.15 92.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 109.329 179.871 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 45.6 tp -59.68 -52.57 64.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.298 178.461 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 62.5 mtt180 -52.04 -54.91 24.48 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.552 1.158 . . . . 0.0 110.347 178.382 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 21.7 t-20 -54.29 -47.76 72.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.29 -176.685 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.92 -34.81 77.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.283 -173.525 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 54.6 tp -69.38 -38.91 78.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.294 -175.943 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 38.5 ttmt -67.32 -37.46 83.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.37 177.512 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.1 tttm -61.7 -36.39 80.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.277 179.041 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.5 mttt -73.58 -54.1 8.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 109.345 -178.053 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 97.5 mt -77.75 -54.28 6.54 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.544 1.152 . . . . 0.0 109.306 -167.195 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 53.1 tttm -81.76 -46.59 14.01 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.512 1.133 . . . . 0.0 109.305 -173.245 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 135.78 -50.17 0.86 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.457 1.098 . . . . 0.0 111.003 -176.065 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 39.5 tt0 -161.16 -61.18 0.05 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 0.785 . . . . 0.0 110.325 179.857 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 60.7 pttt . . . . . 0 C--O 1.208 -1.12 0 O-C-N 124.469 1.105 . . . . 0.0 109.311 -170.089 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 50.6 m . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.965 -0.383 . . . . 0.0 109.965 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 65.5 mtt -76.99 159.9 29.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 111.005 -179.263 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 2.3 m95 58.04 65.06 1.37 Allowed 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 107.91 -1.145 . . . . 0.0 107.91 179.477 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 93.6 p -159.17 153.67 24.2 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.115 . . . . 0.0 110.049 178.014 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 66.76 -98.52 0.42 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.464 1.103 . . . . 0.0 110.988 -178.875 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 13.3 tpt -76.68 78.72 3.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.525 0.779 . . . . 0.0 111.054 175.684 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 16.0 t90 -141.58 -58.17 0.48 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.543 1.152 . . . . 0.0 107.965 179.422 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 -63.99 -36.87 85.38 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.567 1.167 . . . . 0.0 110.267 173.852 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -70.69 -30.73 67.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 0.0 110.321 177.158 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 21.0 tttt -72.91 -36.53 67.3 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.53 1.144 . . . . 0.0 109.293 179.281 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 38.3 mt -72.75 -32.14 65.44 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.105 . . . . 0.0 109.319 178.851 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -67.4 -41.01 85.63 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 175.686 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.8 tttt -65.31 -40.86 94.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.341 179.015 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 35.4 tp -60.74 -50.94 71.44 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.121 . . . . 0.0 109.275 178.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.7 mtt180 -53.19 -55.0 27.76 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.456 1.097 . . . . 0.0 110.327 178.518 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.6 t-20 -55.55 -46.3 77.15 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.255 -176.29 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.43 -39.09 91.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 109.269 -174.928 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 63.9 tp -64.64 -44.09 91.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.128 . . . . 0.0 109.304 -178.098 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 60.9 tttp -65.3 -36.83 85.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 1.127 . . . . 0.0 109.234 -178.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.0 tttt -64.47 -38.64 91.72 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.47 1.107 . . . . 0.0 109.253 179.182 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 56.5 mmtt -72.83 -35.06 67.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 109.265 -176.731 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 49.8 mt -70.71 -32.96 70.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.263 178.613 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 79.3 tttt -69.27 -37.93 78.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.437 1.086 . . . . 0.0 109.265 175.034 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 99.59 29.58 6.93 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.455 1.097 . . . . 0.0 110.997 179.344 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 45.4 mt-10 53.55 71.57 0.49 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 0.769 . . . . 0.0 110.322 171.312 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 21.0 ptmt . . . . . 0 C--O 1.207 -1.14 0 O-C-N 124.53 1.144 . . . . 0.0 109.328 -173.261 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 49.8 m . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.936 -0.394 . . . . 0.0 109.936 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 56.2 mtt -131.64 162.99 29.08 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.464 1.103 . . . . 0.0 110.965 178.178 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 35.2 p90 -124.78 162.24 24.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 108.016 177.8 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 33.1 t -61.1 158.13 14.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 109.971 -174.298 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 86.9 -71.14 2.8 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.526 1.141 . . . . 0.0 111.029 -171.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 51.6 ttp -60.75 -43.78 97.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 0.778 . . . . 0.0 111.02 175.457 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 10.7 t90 -63.48 -42.48 98.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.569 1.168 . . . . 0.0 108.052 -177.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 81.4 mtp180 -67.2 -38.64 85.68 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.436 1.085 . . . . 0.0 110.325 -175.077 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.0 mtt180 -67.59 -34.82 77.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.239 178.18 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 52.5 mttm -72.58 -35.35 67.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 -178.937 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 29.0 mt -68.98 -37.18 78.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 109.331 177.447 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -64.57 -42.72 95.46 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.45 1.094 . . . . 0.0 109.228 177.948 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.1 tttt -65.21 -39.55 92.93 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.576 1.173 . . . . 0.0 109.228 -179.723 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 34.4 tp -60.78 -50.62 72.7 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 179.577 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.7 ttt180 -53.91 -54.71 35.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 110.283 177.75 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 18.8 t30 -55.59 -45.63 77.39 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 109.327 -175.104 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.89 -40.67 91.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.407 1.067 . . . . 0.0 109.334 -176.893 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 68.9 tp -64.54 -38.47 91.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.557 1.161 . . . . 0.0 109.32 -175.392 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 60.1 mtpt -65.51 -41.73 92.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 -177.819 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 26.7 mtpt -68.19 -36.27 79.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.259 -178.264 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 57.9 mttm -71.28 -34.59 70.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 54.7 tp -71.84 -41.09 68.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.134 . . . . 0.0 109.279 -178.197 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 60.5 mmtt -77.53 -28.66 52.04 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.543 1.152 . . . . 0.0 109.301 -176.875 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 91.88 22.19 31.35 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.484 1.115 . . . . 0.0 111.063 -177.599 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 51.1 mt-10 -81.12 -35.85 31.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 0.774 . . . . 0.0 110.246 174.844 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 95.8 mttt . . . . . 0 C--O 1.209 -1.068 0 O-C-N 124.517 1.136 . . . . 0.0 109.335 175.359 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 75.7 p . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.068 -0.345 . . . . 0.0 110.068 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 68.7 mtt -78.23 -25.86 47.13 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.567 1.167 . . . . 0.0 111.008 179.537 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 48.2 p90 -99.15 141.48 31.85 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 107.967 -1.123 . . . . 0.0 107.967 -177.487 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 21.8 t -88.76 -15.02 35.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.021 173.845 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 172.52 -54.6 0.17 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.446 1.091 . . . . 0.0 111.011 -179.221 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 17.1 ttt -71.15 114.78 9.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 0.791 . . . . 0.0 110.973 176.048 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 15.8 t90 -139.75 -63.48 0.5 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.581 1.176 . . . . 0.0 107.959 -171.377 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 89.1 mtm180 -68.91 -36.76 78.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.117 . . . . 0.0 110.295 -175.423 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -72.9 -26.87 61.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.278 176.369 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 20.9 tttt -73.15 -36.58 66.68 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.483 1.115 . . . . 0.0 109.322 177.536 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 44.4 mt -72.24 -33.27 67.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.105 . . . . 0.0 109.284 178.583 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.1 tttt -65.7 -41.81 91.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.312 175.205 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.65 -38.3 88.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 179.596 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 28.2 tp -60.75 -49.52 77.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 177.948 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.3 ttt180 -53.13 -54.77 30.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.436 1.085 . . . . 0.0 110.259 176.944 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.4 t-20 -56.43 -45.5 80.72 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.513 1.133 . . . . 0.0 109.362 -174.927 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.17 -39.87 90.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.557 1.16 . . . . 0.0 109.298 -175.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 63.8 tp -64.3 -41.92 96.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.257 -177.688 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -67.08 -35.35 79.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 109.272 -178.706 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.3 tttt -65.53 -37.52 86.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 109.294 178.926 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.6 mttt -70.71 -40.76 72.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -178.49 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 47.1 mt -68.78 -33.78 74.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.345 -178.904 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 85.5 tttt -69.25 -42.84 75.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 0.0 109.237 176.299 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 77.95 41.99 17.31 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.574 1.171 . . . . 0.0 110.984 -172.342 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 28.5 tt0 -73.07 138.51 45.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 0.771 . . . . 0.0 110.279 -174.27 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 61.9 pttt . . . . . 0 C--O 1.21 -1.022 0 O-C-N 124.499 1.124 . . . . 0.0 109.264 -178.067 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 49.5 m . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.006 -0.368 . . . . 0.0 110.006 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 24.0 ttt -156.13 147.74 22.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.416 1.073 . . . . 0.0 111.027 -179.479 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 43.4 p90 -55.68 121.5 9.27 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 107.974 177.545 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 12.3 p -157.48 142.86 17.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 110.044 -175.56 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 171.96 -84.03 0.08 OUTLIER Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.461 1.101 . . . . 0.0 110.988 -175.941 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 28.1 ttt -156.33 -59.65 0.1 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.508 0.769 . . . . 0.0 110.994 -179.832 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 12.2 t90 -163.65 -72.46 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.133 . . . . 0.0 107.97 -176.147 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 82.4 mtp180 -69.14 -30.81 69.13 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.523 1.14 . . . . 0.0 110.241 -176.849 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.7 mtt180 -69.77 -33.9 73.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.469 1.105 . . . . 0.0 110.352 174.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 46.7 mtpt -66.49 -42.54 87.28 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 0.0 109.241 178.117 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 15.6 mt -66.53 -36.01 81.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 109.249 -179.704 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -67.3 -44.73 78.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.423 1.077 . . . . 0.0 109.336 -178.533 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 92.3 mttt -73.23 -32.93 65.04 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.537 1.148 . . . . 0.0 109.232 -175.673 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 47.4 tp -62.64 -51.64 66.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.448 1.092 . . . . 0.0 109.324 175.181 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 57.7 mtt180 -51.71 -54.97 22.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 110.362 176.351 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 21.2 t-20 -54.98 -46.68 75.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -175.787 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.69 -39.55 91.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.134 . . . . 0.0 109.272 -176.11 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 67.6 tp -66.31 -38.62 88.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.242 -175.191 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.1 tttt -67.43 -38.83 85.17 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 109.288 -178.516 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 88.2 mttt -65.96 -37.27 85.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.268 179.911 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 58.2 mmtt -78.37 -39.12 40.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.573 1.171 . . . . 0.0 109.321 -174.437 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 52.8 tp -89.89 -64.88 1.07 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 0.0 109.241 -168.583 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 88.6 mttt -85.06 -30.13 24.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.283 -170.06 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 75.21 47.11 13.66 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.452 1.095 . . . . 0.0 111.005 -171.763 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 38.3 mt-10 54.37 75.07 0.3 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 0.764 . . . . 0.0 110.308 -178.339 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 87.6 tttt . . . . . 0 C--O 1.209 -1.07 0 O-C-N 124.444 1.09 . . . . 0.0 109.257 -174.686 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 50.1 m . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.941 -0.392 . . . . 0.0 109.941 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 62.3 mtt -131.62 167.43 19.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 111.066 -179.754 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 3.0 m95 61.02 64.97 1.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 108.028 176.653 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 20.8 t -84.75 -15.04 46.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.994 -178.585 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -168.43 42.48 0.23 Allowed Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.464 1.103 . . . . 0.0 111.002 176.483 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 28.4 ttt -73.34 131.47 41.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.603 0.826 . . . . 0.0 110.989 -179.289 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 13.1 t90 57.48 38.81 28.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.525 1.141 . . . . 0.0 108.0 -179.054 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 39.9 ttm180 -145.52 -47.59 0.22 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.244 178.277 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 93.0 mtt180 -65.21 -27.4 68.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 110.286 166.512 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 21.4 tttt -67.17 -31.5 71.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.453 1.095 . . . . 0.0 109.275 174.782 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 58.0 mt -92.68 15.06 15.3 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.46 1.1 . . . . 0.0 109.289 -177.457 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 98.6 mttt -124.15 28.81 6.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 109.29 163.278 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.5 tttt -144.33 -56.32 0.36 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.364 178.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 16.7 tp -64.29 -47.7 78.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 173.609 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.2 ttt180 -58.85 -54.55 45.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.093 . . . . 0.0 110.335 177.005 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.7 t-20 -54.0 -46.06 71.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.257 -176.938 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.19 -43.19 92.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.428 1.08 . . . . 0.0 109.294 -175.835 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 66.2 tp -61.08 -43.09 99.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 109.276 -178.228 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -66.92 -37.05 83.61 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.478 1.111 . . . . 0.0 109.262 -177.46 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.7 tttt -64.58 -35.91 82.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.472 1.107 . . . . 0.0 109.304 178.717 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 13.8 mptt -71.08 -41.13 71.07 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 -178.292 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 47.5 mt -69.69 -38.85 77.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.44 1.088 . . . . 0.0 109.308 -177.106 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -83.52 -65.03 1.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.442 1.089 . . . . 0.0 109.326 -173.049 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -99.07 -63.06 0.84 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.535 1.147 . . . . 0.0 110.998 -166.363 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 48.6 mt-10 -85.72 65.69 9.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 0.782 . . . . 0.0 110.343 -169.031 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 98.4 mttt . . . . . 0 C--O 1.208 -1.094 0 O-C-N 124.508 1.13 . . . . 0.0 109.257 178.389 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 20.0 p . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 110.007 -0.368 . . . . 0.0 110.007 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 27.3 ttt -64.61 -52.0 59.72 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.504 1.127 . . . . 0.0 111.051 178.219 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 19.7 m-90 -93.63 74.27 4.35 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.477 1.11 . . . . 0.0 108.031 176.848 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 66.5 m -72.77 155.58 39.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 109.967 -179.048 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 80.48 56.68 3.11 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.553 1.158 . . . . 0.0 111.033 177.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 22.5 mmt 54.53 88.22 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 0.749 . . . . 0.0 110.974 173.758 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 9.2 t90 -61.54 -35.19 77.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 107.946 -176.832 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -64.24 -38.98 92.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.137 . . . . 0.0 110.381 -174.891 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 66.9 mtp180 -74.46 -30.29 61.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 110.302 -178.693 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.2 mttt -71.05 -35.61 72.02 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.582 1.176 . . . . 0.0 109.301 177.07 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 24.3 mt -71.65 -34.86 70.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.444 1.09 . . . . 0.0 109.309 178.044 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -65.55 -40.51 92.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.252 176.26 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -66.16 -38.88 89.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.445 1.091 . . . . 0.0 109.293 179.515 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 30.5 tp -60.46 -50.0 75.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 178.057 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.5 ttt180 -53.52 -54.73 33.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.153 . . . . 0.0 110.254 177.344 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.8 t-20 -55.5 -46.86 76.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 -175.568 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.54 -40.54 95.77 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 -175.928 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 65.9 tp -64.29 -39.51 94.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.448 1.093 . . . . 0.0 109.353 -177.483 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.7 tttt -68.34 -37.85 80.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.445 1.09 . . . . 0.0 109.255 -177.154 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 51.1 mtpt -68.81 -36.69 78.55 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.575 1.172 . . . . 0.0 109.311 -179.921 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.1 mttt -68.87 -36.91 78.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.573 1.171 . . . . 0.0 109.292 179.059 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 56.0 tp -70.08 -39.76 75.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 109.302 -179.5 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 84.3 tttt -75.3 -34.87 61.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 109.288 -176.84 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 87.63 27.41 27.13 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.527 1.142 . . . . 0.0 110.993 -169.723 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 30.6 tt0 -87.97 139.74 30.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.493 0.761 . . . . 0.0 110.309 -177.472 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 98.5 mttt . . . . . 0 C--O 1.208 -1.103 0 O-C-N 124.469 1.106 . . . . 0.0 109.312 -177.658 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 46.3 t . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.98 -0.378 . . . . 0.0 109.98 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 63.9 mtt -81.72 166.78 19.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.998 169.092 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 31.3 p90 -122.85 159.61 27.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 108.026 -177.623 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 68.1 p -59.13 151.8 21.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.988 -172.419 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 85.68 -66.33 3.78 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.585 1.178 . . . . 0.0 111.024 -174.786 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 1.9 tmt? -61.34 -38.56 87.38 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 0.774 . . . . 0.0 111.022 175.011 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 11.5 t90 -66.51 -40.89 89.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.561 1.163 . . . . 0.0 108.037 179.815 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 75.1 ttt180 -65.54 -39.1 91.37 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.479 1.112 . . . . 0.0 110.357 -177.408 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -66.7 -37.56 84.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 110.257 178.395 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 40.4 mmtt -64.67 -43.13 94.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 178.284 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 34.1 mt -66.97 -37.71 84.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 109.32 -178.473 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.5 tttt -64.19 -44.82 90.79 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.458 1.099 . . . . 0.0 109.311 -179.766 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 86.9 tttt -67.98 -36.2 79.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.362 -177.555 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 42.9 tp -60.87 -50.97 71.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 177.781 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 9.2 ttt180 -53.19 -54.74 31.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.33 177.005 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.9 t-20 -56.02 -45.93 78.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.292 -174.799 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.61 -39.58 88.44 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 -175.671 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 66.4 tp -64.77 -40.81 95.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.225 -177.535 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -69.49 -35.64 75.74 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 0.0 109.285 -177.569 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.0 tttt -68.24 -38.08 81.47 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.555 1.159 . . . . 0.0 109.32 179.422 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 58.8 mmtt -74.19 -30.37 62.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.537 1.148 . . . . 0.0 109.27 -178.703 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 48.8 tp -69.61 -37.83 77.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.294 176.013 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 87.3 tttt -67.34 -34.84 78.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 109.318 174.919 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 97.32 22.11 17.95 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.482 1.113 . . . . 0.0 110.99 178.514 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 37.1 mt-10 56.82 30.1 17.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 0.77 . . . . 0.0 110.336 177.745 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 98.7 mttt . . . . . 0 C--O 1.209 -1.072 0 O-C-N 124.546 1.154 . . . . 0.0 109.207 179.27 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 66.9 m . . . . . 0 N--CA 1.454 -0.247 0 N-CA-C 109.96 -0.385 . . . . 0.0 109.96 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 65.7 mtt -135.3 151.29 50.41 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.582 1.176 . . . . 0.0 111.029 179.149 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 5.5 m-90 -132.28 73.13 1.51 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.148 . . . . 0.0 107.995 179.146 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 17.8 p -72.95 142.42 47.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 110.019 -176.4 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 76.96 -78.3 1.41 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.543 1.152 . . . . 0.0 111.011 179.515 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 86.9 mtp -107.55 141.13 39.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.488 0.758 . . . . 0.0 111.004 -175.58 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 7.3 t90 -155.28 -58.34 0.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 108.04 173.302 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -65.57 -33.5 76.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.15 . . . . 0.0 110.277 -179.819 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 95.0 mtt-85 -71.32 -34.15 70.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 110.332 178.919 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 82.3 mttt -71.06 -37.68 72.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 109.32 178.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 35.1 mt -71.37 -34.67 70.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.256 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 77.6 tttt -65.14 -41.8 94.43 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.591 1.182 . . . . 0.0 109.323 175.73 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.6 -37.29 86.19 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.415 1.072 . . . . 0.0 109.298 179.525 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 22.8 tp -61.31 -49.22 77.9 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 179.235 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 5.3 ttm180 -56.49 -54.69 42.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 110.319 177.754 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.0 t-20 -54.62 -45.16 73.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.59 1.181 . . . . 0.0 109.343 -176.202 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.19 -40.45 86.54 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.578 1.174 . . . . 0.0 109.264 -175.197 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 65.7 tp -63.04 -42.12 99.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.127 . . . . 0.0 109.266 -178.11 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 58.7 mtpt -68.39 -33.73 74.77 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 109.294 -178.565 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.4 tttt -67.65 -35.85 79.65 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.305 179.172 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.2 mttt -69.19 -40.37 78.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 109.299 178.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 46.9 mt -70.43 -30.54 67.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 109.295 -178.051 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 87.4 tttt -61.21 -44.14 97.75 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.463 1.102 . . . . 0.0 109.291 176.686 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 125.61 -14.8 7.19 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.482 1.114 . . . . 0.0 110.996 179.856 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 38.5 mt-10 -76.39 96.07 3.94 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.547 0.792 . . . . 0.0 110.269 177.487 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 20.3 pttp . . . . . 0 C--O 1.207 -1.137 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 -177.192 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 57.6 p . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 110.018 -0.364 . . . . 0.0 110.018 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 67.5 mtt -96.47 -54.92 3.09 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.109 . . . . 0.0 111.007 -172.523 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 15.9 m-90 -89.6 80.71 6.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 107.99 -167.554 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 27.5 t -73.41 155.44 39.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.989 177.357 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -76.48 77.65 1.39 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.42 1.075 . . . . 0.0 111.018 178.576 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 17.0 ttt -154.27 123.25 6.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.577 0.81 . . . . 0.0 111.013 -177.948 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 15.0 t90 -159.0 -56.5 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 0.0 107.992 -174.158 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.33 -34.77 77.28 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.514 1.134 . . . . 0.0 110.252 -178.933 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -74.36 -30.7 62.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 110.341 -179.659 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.9 mttt -69.92 -37.43 75.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.26 176.349 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 56.9 mt -71.0 -33.8 70.74 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.426 1.079 . . . . 0.0 109.308 179.188 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -66.69 -41.56 87.88 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.258 176.847 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.8 tttt -65.36 -41.03 94.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.444 1.09 . . . . 0.0 109.252 179.58 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 40.6 tp -60.84 -51.01 71.13 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.588 1.18 . . . . 0.0 109.296 179.286 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.6 mtt180 -52.93 -55.22 24.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 110.319 178.284 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.4 t-20 -55.55 -46.66 77.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 109.329 -175.83 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.82 -38.32 88.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 -175.445 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 65.3 tp -66.56 -39.88 88.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.324 -176.584 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 60.9 tttp -67.3 -40.73 86.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 109.279 -178.175 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 58.6 mtpt -60.75 -44.9 96.11 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.465 1.103 . . . . 0.0 109.331 177.878 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 63.0 mttm -73.05 -29.31 62.89 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.516 1.135 . . . . 0.0 109.288 -174.288 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 56.7 tp -69.5 -36.7 76.73 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.503 1.127 . . . . 0.0 109.265 177.905 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -69.94 -45.24 67.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.544 1.152 . . . . 0.0 109.325 176.539 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 157.18 -45.38 0.5 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.424 1.078 . . . . 0.0 110.991 -177.147 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 33.0 tt0 53.5 71.62 0.49 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.53 0.782 . . . . 0.0 110.286 -173.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 88.6 tttt . . . . . 0 C--O 1.209 -1.057 0 O-C-N 124.441 1.088 . . . . 0.0 109.33 -174.797 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 78.7 p . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.003 -0.369 . . . . 0.0 110.003 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 66.1 mtt 53.06 72.58 0.41 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.54 1.15 . . . . 0.0 110.994 175.946 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 25.2 m-90 -75.04 143.38 43.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 108.055 -179.261 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 17.1 p -62.54 139.07 58.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.582 1.176 . . . . 0.0 109.973 -179.306 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 88.29 -60.28 4.05 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.518 1.136 . . . . 0.0 110.967 -176.442 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 24.3 ttt -59.97 -39.62 86.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 0.771 . . . . 0.0 110.953 179.848 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 14.5 t90 -65.17 -42.27 93.84 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.511 1.132 . . . . 0.0 108.017 -178.247 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 -67.88 -36.37 80.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 110.255 -176.423 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -67.4 -36.31 81.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 110.316 176.952 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 48.6 mtpt -66.7 -40.63 88.58 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.527 1.142 . . . . 0.0 109.332 178.711 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 43.0 mt -68.63 -35.84 77.82 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.263 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 86.3 tttt -67.01 -41.44 86.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 179.403 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -67.36 -40.04 85.74 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.137 . . . . 0.0 109.33 -178.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 45.4 tp -61.29 -51.18 69.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 178.642 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 61.0 mtt180 -53.44 -55.0 28.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 1.136 . . . . 0.0 110.302 178.558 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 25.4 t-20 -54.89 -46.81 74.84 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -176.556 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.32 -39.3 92.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.127 . . . . 0.0 109.272 -174.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 62.7 tp -65.72 -41.19 92.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.561 1.163 . . . . 0.0 109.32 -177.335 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -66.6 -35.8 81.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.33 -179.559 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 34.1 ttpt -66.36 -37.5 85.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.324 179.344 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.5 mttt -67.6 -42.37 82.54 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 179.719 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 41.4 mt -69.75 -32.81 71.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.282 -177.152 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -70.74 -44.19 67.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.29 178.011 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 78.53 61.34 2.47 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.551 1.157 . . . . 0.0 110.943 -174.1 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 42.6 tt0 -146.02 104.44 3.83 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 0.755 . . . . 0.0 110.297 -175.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 97.4 mttt . . . . . 0 C--O 1.208 -1.104 0 O-C-N 124.537 1.148 . . . . 0.0 109.261 170.663 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 48.8 m . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.978 -0.378 . . . . 0.0 109.978 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 66.5 mtt -78.59 -50.88 10.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.959 177.681 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 7.5 m-90 -99.47 67.5 1.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 108.053 -177.432 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 30.7 t -73.72 148.24 42.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.529 1.143 . . . . 0.0 109.989 -177.227 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 80.72 -71.99 2.77 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.487 1.117 . . . . 0.0 110.937 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 61.8 mtt -130.12 157.08 43.4 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.563 0.802 . . . . 0.0 111.062 -179.185 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 7.6 t90 -145.84 -63.02 0.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 107.998 170.66 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -71.75 -36.87 70.56 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.527 1.142 . . . . 0.0 110.321 179.746 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.7 mtt180 -73.26 -25.55 60.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 110.267 176.217 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -72.33 -41.43 66.51 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 176.02 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 35.8 mt -69.93 -31.77 69.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.434 1.084 . . . . 0.0 109.346 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -67.41 -42.94 82.41 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 109.352 176.161 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -65.15 -39.59 93.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.461 1.101 . . . . 0.0 109.274 179.829 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 28.7 tp -62.73 -49.45 75.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.557 1.161 . . . . 0.0 109.285 179.57 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 62.2 mtt180 -53.41 -55.39 25.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.106 . . . . 0.0 110.259 177.717 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 25.3 t-20 -55.3 -46.69 76.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 109.328 -176.314 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.69 -39.67 94.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 -175.505 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.5 tp -65.61 -40.17 92.32 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 -177.324 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -69.38 -34.79 75.06 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.448 1.093 . . . . 0.0 109.315 -178.51 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 82.1 tttt -67.86 -38.27 82.89 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.474 1.109 . . . . 0.0 109.24 179.773 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 96.3 mttt -73.17 -35.48 66.43 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 -179.312 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 52.7 tp -68.15 -38.21 81.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.461 1.1 . . . . 0.0 109.309 179.622 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 84.5 tttt -68.23 -42.11 80.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.317 175.674 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 77.93 41.72 18.03 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.465 1.103 . . . . 0.0 111.108 -172.54 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 31.2 tt0 -71.5 -54.63 9.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 0.781 . . . . 0.0 110.318 -173.946 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 86.7 tttt . . . . . 0 C--O 1.209 -1.077 0 O-C-N 124.438 1.086 . . . . 0.0 109.324 -178.234 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 65.2 p . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.988 -0.375 . . . . 0.0 109.988 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 67.3 mtt -75.42 -38.4 59.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 111.002 -179.736 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 2.2 m-90 -110.27 154.73 23.02 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 -176.495 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 80.3 p -161.76 156.5 22.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 110.037 177.244 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 75.85 -77.11 1.32 Allowed Glycine 0 CA--C 1.529 0.922 0 O-C-N 124.491 1.119 . . . . 0.0 111.036 177.113 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 66.1 mtt -61.82 -36.11 80.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.419 0.717 . . . . 0.0 110.986 -179.545 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 14.7 t90 -65.22 -43.23 92.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 107.973 -178.891 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 -68.95 -35.74 77.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 1.153 . . . . 0.0 110.32 -175.609 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -69.76 -33.46 72.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 110.323 177.508 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.1 mttt -69.49 -39.05 77.86 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.116 . . . . 0.0 109.33 178.502 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 45.0 mt -68.92 -35.84 77.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.33 178.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -65.43 -41.11 93.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 177.55 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -65.93 -38.84 89.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.109 . . . . 0.0 109.266 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 28.4 tp -60.85 -50.23 74.28 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.499 1.124 . . . . 0.0 109.272 178.479 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 8.2 ttt85 -53.42 -54.67 33.47 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 177.218 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.2 t-20 -56.16 -44.57 79.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 -175.411 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.1 -38.12 85.1 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.534 1.146 . . . . 0.0 109.228 -175.383 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.3 tp -65.1 -41.67 94.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.436 1.085 . . . . 0.0 109.317 -178.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 57.1 mtpt -68.73 -33.53 74.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.157 . . . . 0.0 109.254 -178.873 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.6 tttt -62.13 -40.76 97.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.431 1.082 . . . . 0.0 109.278 176.925 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 94.8 mttt -70.62 -44.2 67.71 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.487 1.117 . . . . 0.0 109.306 -176.73 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 60.4 mt -67.98 -38.48 82.77 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.462 1.101 . . . . 0.0 109.224 -174.753 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 61.4 tttp -73.32 -37.91 65.99 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 1.137 . . . . 0.0 109.292 179.907 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 79.08 34.49 33.23 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.494 1.121 . . . . 0.0 110.964 -174.22 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 40.9 tt0 -84.51 106.92 16.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 0.762 . . . . 0.0 110.265 -176.057 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 98.0 mttt . . . . . 0 C--O 1.208 -1.08 0 O-C-N 124.502 1.126 . . . . 0.0 109.361 170.958 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 82.0 p . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.986 -0.375 . . . . 0.0 109.986 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 66.7 mtt -86.69 73.18 10.08 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.495 1.122 . . . . 0.0 111.025 -174.032 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 2.1 m95 61.49 40.03 14.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 107.965 172.633 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 15.5 p -60.14 128.06 34.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 110.001 -178.779 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 113.5 -26.44 10.21 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.48 1.112 . . . . 0.0 110.96 -175.065 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 19.0 ptt? -149.39 30.05 0.77 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 0.769 . . . . 0.0 110.977 179.895 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 9.9 t90 -74.31 -41.4 61.2 Favored 'General case' 0 C--N 1.324 -0.529 0 N-CA-C 108.002 -1.11 . . . . 0.0 108.002 -178.266 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -65.56 -33.64 76.38 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.428 1.08 . . . . 0.0 110.281 -177.168 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -70.01 -35.34 74.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 110.301 178.701 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 49.7 mttm -73.0 -35.68 66.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.269 -179.559 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 34.2 mt -70.83 -34.03 71.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.314 178.556 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -67.34 -41.42 85.21 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.348 177.21 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 89.0 tttt -67.31 -38.07 84.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 109.306 -179.351 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 50.3 tp -61.98 -52.27 64.7 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.493 1.121 . . . . 0.0 109.224 178.086 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 60.8 mtt180 -52.15 -54.98 24.01 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.594 1.184 . . . . 0.0 110.323 177.691 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.3 t-20 -54.18 -46.77 72.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.105 . . . . 0.0 109.3 -176.455 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.41 -36.97 82.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 0.0 109.334 -175.072 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.6 tp -69.76 -36.2 75.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.421 1.076 . . . . 0.0 109.332 -174.168 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 84.8 tttt -61.83 -34.33 75.76 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.54 1.15 . . . . 0.0 109.36 -179.424 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 81.7 tttt -67.1 -29.53 69.31 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.525 1.141 . . . . 0.0 109.36 -178.33 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 97.7 mttt -77.19 -47.2 20.89 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 0.0 109.228 -179.089 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 90.2 mt -78.21 -56.3 4.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 0.0 109.343 -169.587 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 68.4 mmtt -84.35 -23.3 30.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.278 -171.278 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 99.63 -66.92 0.6 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.494 1.121 . . . . 0.0 110.965 179.621 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 36.6 mt-10 52.19 59.74 4.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.467 0.746 . . . . 0.0 110.265 -179.836 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 63.5 pttt . . . . . 0 C--O 1.209 -1.06 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -172.553 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 66.7 p . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.968 -0.382 . . . . 0.0 109.968 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 68.0 mtt -75.32 -32.45 60.94 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 0.0 111.021 179.088 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 9.6 m-90 -102.87 155.0 18.64 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.533 1.146 . . . . 0.0 108.011 -174.178 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 85.5 p -156.43 162.08 40.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.938 -179.937 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 77.89 56.1 3.92 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.451 1.094 . . . . 0.0 110.973 -178.172 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 25.3 mmt 52.82 81.79 0.08 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 0.752 . . . . 0.0 111.0 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . . . . . . . . . 15.0 t90 -62.72 -34.69 77.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.599 1.187 . . . . 0.0 107.977 -174.667 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 -66.24 -37.61 85.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 110.285 -174.494 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 96.1 mtt180 -77.03 -27.36 54.46 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.466 1.103 . . . . 0.0 110.31 -179.513 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 83.5 mttt -69.57 -37.16 76.87 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.572 1.17 . . . . 0.0 109.294 174.651 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 38.2 mt -70.49 -34.78 72.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.342 178.152 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 87.1 tttt -66.11 -40.36 90.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.335 176.882 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 88.9 tttt -65.88 -41.11 91.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.569 1.168 . . . . 0.0 109.288 179.695 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 35.4 tp -60.56 -50.95 71.47 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.53 1.144 . . . . 0.0 109.296 178.728 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 62.0 mtt180 -53.42 -54.95 29.39 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.533 1.146 . . . . 0.0 110.328 178.853 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 49.8 t30 -55.23 -46.41 76.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 109.298 -176.862 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.16 -38.75 92.16 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 109.307 -175.554 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.6 tp -67.08 -39.77 86.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 -177.794 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 88.8 tttt -65.06 -38.78 91.91 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 0.0 109.357 -179.749 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 59.1 mtpt -68.52 -32.44 72.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.294 179.022 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 70.1 tttt -66.62 -43.42 84.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 1.155 . . . . 0.0 109.364 177.866 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 32.5 mt -71.71 -32.49 67.86 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.522 1.139 . . . . 0.0 109.277 -176.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 87.1 tttt -72.18 -36.34 69.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 178.541 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 92.65 17.57 44.57 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.517 1.136 . . . . 0.0 111.056 -171.028 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 29.9 tt0 -86.51 -26.86 24.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 0.756 . . . . 0.0 110.278 178.784 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 63.8 tttm . . . . . 0 C--O 1.209 -1.065 0 O-C-N 124.475 1.109 . . . . 0.0 109.317 -177.826 . . . . . . . . 0 0 . 1 stop_ save_