data_1z2t_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 1z2t _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.7 ttm180 . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 110.29 -0.263 . . . . 0.0 110.29 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -56.97 -45.05 83.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.569 1.168 . . . . 0.0 109.368 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 70.4 t -63.78 -17.15 19.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.584 1.178 . . . . 0.0 109.271 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.425 HD21 ' CZ ' ' A' ' 13' ' ' ARG . 17.5 mt -91.15 -24.16 20.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.315 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -79.32 -22.11 45.0 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 110.94 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.408 ' CG1' ' N ' ' A' ' 12' ' ' LYS . 0.7 OUTLIER -79.06 -43.53 24.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.408 ' N ' ' CG1' ' A' ' 11' ' ' VAL . 0.0 OUTLIER -76.52 -2.53 32.75 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.425 ' CZ ' HD21 ' A' ' 9' ' ' LEU . 0.0 OUTLIER -86.4 -43.44 12.82 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.457 1.098 . . . . 0.0 110.31 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.606 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -79.68 -22.54 43.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.457 1.098 . . . . 0.0 111.055 179.943 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.597 ' CG2' ' CZ ' ' A' ' 14' ' ' TYR . 21.7 t -87.95 -24.16 6.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 10.5 ttt-85 -85.93 -22.28 27.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 110.239 -179.948 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.6 tptt -85.32 -21.52 28.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.098 . . . . 0.0 109.305 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -72.32 -50.25 28.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 111.005 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.254 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 4.1 ttt-85 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 mt -48.88 -57.3 6.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.578 1.174 . . . . 0.0 109.301 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 77.9 t -48.91 -52.74 9.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.376 1.048 . . . . 0.0 109.357 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.44 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 4.1 mt -61.04 -26.56 67.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.1 t80 -77.03 -23.55 52.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 110.977 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 88.3 t -75.02 -45.23 43.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 109.323 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.471 ' O ' ' CB ' ' A' ' 16' ' ' ARG . 0.0 OUTLIER -72.54 -10.94 60.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 109.345 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.44 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.7 OUTLIER -76.17 -45.54 32.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 110.231 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.598 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -78.91 -22.55 45.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.55 1.156 . . . . 0.0 111.001 -179.973 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.595 ' CG2' ' CZ ' ' A' ' 14' ' ' TYR . 21.6 t -87.9 -24.06 6.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 109.37 179.899 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.471 ' CB ' ' O ' ' A' ' 12' ' ' LYS . 7.3 ttm180 -87.17 -22.3 25.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 110.332 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -89.93 -20.71 23.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 3.6 ttt -70.59 -42.51 70.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.428 1.08 . . . . 0.0 110.949 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.095 . . . . 0.0 110.269 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 110.249 -0.278 . . . . 0.0 110.249 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.1 tp -54.57 -49.41 70.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 59.7 t -61.25 -18.6 18.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.433 1.083 . . . . 0.0 109.286 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.2 mt -90.21 -23.98 21.12 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.538 1.149 . . . . 0.0 109.244 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -80.28 -22.84 41.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 110.98 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.426 ' CG1' ' N ' ' A' ' 12' ' ' LYS . 0.7 OUTLIER -76.55 -44.76 34.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.455 1.097 . . . . 0.0 109.297 -179.936 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.426 ' N ' ' CG1' ' A' ' 11' ' ' VAL . 0.4 OUTLIER -70.53 -7.54 44.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.558 1.161 . . . . 0.0 109.306 179.974 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -98.27 -23.1 15.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.619 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -80.13 -29.37 38.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 110.981 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.567 HG21 ' CD2' ' A' ' 14' ' ' TYR . 2.1 t -75.74 -22.55 16.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.286 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -78.53 -22.21 47.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 0.0 110.262 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.13 -23.16 19.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.317 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -67.27 -39.92 86.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.555 1.16 . . . . 0.0 110.996 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.463 1.102 . . . . 0.0 110.336 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.25 -0.278 . . . . 0.0 110.25 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.5 tp -57.87 -45.0 87.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.266 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 63.3 t -54.55 -34.01 28.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.12 . . . . 0.0 109.341 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.5 mt -75.4 -24.03 57.13 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 109.329 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.9 t80 -79.44 -23.05 43.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 111.014 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 74.2 t -76.17 -44.85 36.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.443 1.089 . . . . 0.0 109.315 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.33 -7.7 44.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -98.13 -23.25 15.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.334 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.608 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -79.88 -29.23 39.93 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.139 . . . . 0.0 111.014 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.573 HG23 ' CD2' ' A' ' 14' ' ' TYR . 2.1 t -76.06 -22.22 15.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 109.335 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.66 -21.17 19.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 110.307 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.442 ' CD ' ' HA ' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -84.2 -22.03 31.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.125 . . . . 0.0 109.318 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.27 -51.65 14.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.399 1.062 . . . . 0.0 110.979 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.117 . . . . 0.0 110.279 -179.919 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.271 -0.27 . . . . 0.0 110.271 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.451 ' O ' ' N ' ' A' ' 10' ' ' PHE . 1.2 mm? -54.24 -57.14 12.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.123 . . . . 0.0 109.317 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER -49.33 -40.28 13.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.354 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.5 mt -71.17 -27.59 63.64 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.451 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.9 t80 -76.88 -22.37 53.57 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.559 1.162 . . . . 0.0 111.002 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 14.2 t -75.86 -45.25 37.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.04 -8.72 51.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.574 1.171 . . . . 0.0 109.244 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 4.8 mpt_? -98.73 -20.62 16.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.427 1.08 . . . . 0.0 110.256 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.6 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -82.48 -27.62 31.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 111.015 179.927 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.577 HG22 ' CD2' ' A' ' 14' ' ' TYR . 12.0 t -86.28 -23.95 6.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.514 1.134 . . . . 0.0 109.261 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -83.4 -22.17 32.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.323 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -85.46 -23.24 27.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 109.233 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -78.17 -47.31 18.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 111.062 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.8 mpt_? . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.488 1.117 . . . . 0.0 110.313 179.974 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 9.8 mtp180 . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.314 -0.254 . . . . 0.0 110.314 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -57.48 -39.48 76.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 90.8 t -60.22 -29.47 44.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 0.0 109.276 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.438 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 2.6 mt -78.75 -25.05 44.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 17.3 t80 -79.13 -22.99 44.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.129 . . . . 0.0 111.012 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 84.5 t -75.39 -45.33 40.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 109.357 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.14 -8.96 50.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 109.257 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.438 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.2 OUTLIER -97.27 -23.27 16.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.137 . . . . 0.0 110.34 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.611 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -79.76 -28.66 40.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.414 1.071 . . . . 0.0 110.936 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.564 HG22 ' CD2' ' A' ' 14' ' ' TYR . 2.0 t -77.0 -22.36 14.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.098 . . . . 0.0 109.294 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.34 -21.99 41.9 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.539 1.149 . . . . 0.0 110.3 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 3.4 mttt -90.38 -22.99 21.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.229 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -70.36 -43.86 69.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.574 1.172 . . . . 0.0 110.973 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 110.293 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . 0.408 ' O ' ' N ' ' A' ' 10' ' ' PHE . 14.4 ptp180 . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 110.317 -0.253 . . . . 0.0 110.317 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mm? -55.63 -56.39 20.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 109.345 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 55.4 t -57.43 -33.71 44.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.56 1.163 . . . . 0.0 109.355 179.933 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.3 mt -74.77 -25.0 58.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 109.306 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.408 ' N ' ' O ' ' A' ' 6' ' ' ARG . 0.7 OUTLIER -78.71 -24.14 45.11 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.469 1.106 . . . . 0.0 110.994 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.447 ' O ' ' CD2' ' A' ' 14' ' ' TYR . 85.6 t -74.29 -45.48 46.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.93 -8.01 45.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.02 -37.28 16.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.338 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.621 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -72.13 -31.18 65.77 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.423 1.077 . . . . 0.0 110.976 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.572 HG22 ' CE2' ' A' ' 14' ' ' TYR . 3.1 t -71.51 -23.54 22.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 109.31 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 10.8 tpt180 -86.24 -18.86 30.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.316 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.54 -19.27 23.96 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.477 1.11 . . . . 0.0 109.269 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.84 -44.4 49.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 111.001 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.534 1.146 . . . . 0.0 110.308 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 15.6 ptt180 . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 110.278 -0.267 . . . . 0.0 110.278 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 mp -92.83 -47.35 7.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.424 1.077 . . . . 0.0 109.326 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 69.3 t -58.99 -30.59 43.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 109.248 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.7 mt -76.67 -26.12 54.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.568 1.167 . . . . 0.0 109.333 -179.943 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 28.8 t80 -77.84 -24.41 48.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.615 1.197 . . . . 0.0 111.047 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.455 ' O ' ' CD2' ' A' ' 14' ' ' TYR . 70.3 t -73.43 -45.92 50.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.6 tptp -69.09 -8.92 49.7 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.395 1.059 . . . . 0.0 109.29 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.8 mpt_? -86.43 -38.92 16.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 110.285 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.62 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -70.89 -31.25 67.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.574 HG23 ' CE2' ' A' ' 14' ' ' TYR . 3.2 t -71.4 -23.32 22.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.541 1.15 . . . . 0.0 109.306 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 19.1 ttm-85 -85.21 -18.62 33.5 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.423 1.077 . . . . 0.0 110.282 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.2 mttp -89.22 -23.11 22.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.323 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -76.97 -37.84 54.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.97 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.158 . . . . 0.0 110.326 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . 0.547 ' NH2' ' CZ ' ' A' ' 10' ' ' PHE . 14.1 ptm180 . . . . . 0 N--CA 1.454 -0.231 0 N-CA-C 110.297 -0.261 . . . . 0.0 110.297 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -56.04 -54.26 47.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 1.104 . . . . 0.0 109.316 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 88.6 t -55.7 -25.94 19.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.424 1.077 . . . . 0.0 109.287 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.9 mt -77.93 -28.2 49.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.238 -179.939 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.547 ' CZ ' ' NH2' ' A' ' 6' ' ' ARG . 2.8 m-85 -80.85 -21.41 40.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.999 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 86.6 t -73.81 -40.04 52.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.268 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 26.4 tptt -67.18 -36.21 81.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.457 1.098 . . . . 0.0 109.346 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 11.6 mmt180 -82.81 -4.92 58.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 110.349 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.585 ' CD2' HG23 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -90.05 -30.82 17.47 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 0.0 110.981 179.962 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.585 HG23 ' CD2' ' A' ' 14' ' ' TYR . 1.7 t -90.08 -21.17 6.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.47 -23.23 29.98 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 0.0 110.303 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.8 tptp -89.21 -23.09 22.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.522 1.139 . . . . 0.0 109.308 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 4.6 tpt -80.48 -30.46 37.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.097 . . . . 0.0 111.01 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.308 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.24 -0.281 . . . . 0.0 110.24 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.497 ' C ' ' CD2' ' A' ' 7' ' ' LEU . 0.0 OUTLIER -80.11 -14.82 58.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.445 HG23 ' CD1' ' A' ' 7' ' ' LEU . 56.8 t -87.1 -24.03 6.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.488 1.117 . . . . 0.0 109.337 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.9 mt -80.04 -31.32 39.52 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.492 1.12 . . . . 0.0 109.286 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -77.7 -21.27 52.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.156 . . . . 0.0 111.026 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 15.3 t -73.99 -40.99 52.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.591 1.182 . . . . 0.0 109.332 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.79 -34.97 78.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.319 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.9 mmt85 -83.9 -5.05 59.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 0.0 110.306 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.588 ' CD2' HG23 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -90.78 -29.23 17.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 110.974 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.588 HG23 ' CD2' ' A' ' 14' ' ' TYR . 1.9 t -93.75 -21.92 5.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.445 1.09 . . . . 0.0 109.268 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -90.35 -20.92 22.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 110.328 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.14 -23.62 26.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.54 -41.72 62.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 111.052 179.94 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.7 mpt_? . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 110.283 179.988 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.332 -0.247 . . . . 0.0 110.332 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -47.88 -51.65 22.28 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.489 1.118 . . . . 0.0 109.357 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 92.3 t -56.11 -38.25 52.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.277 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.434 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 1.1 mt -69.79 -27.62 65.05 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.532 1.145 . . . . 0.0 109.305 179.942 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -76.72 -23.97 53.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 111.016 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.439 ' O ' ' CD2' ' A' ' 14' ' ' TYR . 3.4 t -73.53 -46.0 49.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.554 1.158 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 10.7 tptt -68.86 -10.27 56.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.285 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.434 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.0 OUTLIER -84.43 -39.18 19.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 110.332 179.918 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.624 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -71.77 -29.9 64.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 110.982 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.575 HG22 ' CD2' ' A' ' 14' ' ' TYR . 3.7 t -74.11 -23.69 18.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.283 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.13 -20.41 24.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.569 1.168 . . . . 0.0 110.284 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.42 -22.98 32.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.145 . . . . 0.0 109.288 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -79.82 -46.81 16.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 110.987 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 110.319 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.5 mpp_? . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.346 -0.242 . . . . 0.0 110.346 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -54.02 -41.19 67.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.415 ' O ' ' N ' ' A' ' 11' ' ' VAL . 92.6 t -58.51 -61.7 1.28 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.546 1.154 . . . . 0.0 109.253 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.4 mt -52.56 -21.54 3.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 109.285 -179.945 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -85.89 -22.41 27.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.963 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.415 ' N ' ' O ' ' A' ' 8' ' ' VAL . 0.3 OUTLIER -73.91 -37.97 49.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 109.257 -179.963 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.411 ' N ' HG12 ' A' ' 11' ' ' VAL . 0.0 OUTLIER -68.5 -37.99 80.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.431 1.082 . . . . 0.0 109.338 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 9.9 mmt180 -81.64 -4.25 55.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.344 179.915 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.588 ' CD2' HG22 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -90.04 -31.55 17.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.44 1.087 . . . . 0.0 111.061 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.588 HG22 ' CD2' ' A' ' 14' ' ' TYR . 1.8 t -89.48 -21.56 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.8 tpp85 -84.24 -23.04 30.59 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.453 1.096 . . . . 0.0 110.305 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -93.71 -21.71 19.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 0.0 109.281 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -71.13 -45.45 63.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 111.011 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 110.361 179.92 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 42.9 mtp85 . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -53.17 -39.03 63.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 79.5 t -61.28 -38.87 80.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.492 1.12 . . . . 0.0 109.251 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.437 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 6.0 mt -69.05 -28.12 66.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.442 1.089 . . . . 0.0 109.262 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.2 t80 -76.23 -24.21 54.57 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 111.036 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.422 ' O ' ' CD2' ' A' ' 14' ' ' TYR . 92.2 t -73.17 -46.11 51.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.413 1.071 . . . . 0.0 109.3 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.91 -10.54 54.08 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.114 . . . . 0.0 109.335 179.929 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.437 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.6 OUTLIER -86.51 -36.63 18.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.425 1.078 . . . . 0.0 110.313 179.964 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.621 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -72.36 -29.74 64.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 111.04 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.576 HG23 ' CD2' ' A' ' 14' ' ' TYR . 3.0 t -74.77 -23.28 17.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.4 mmm180 -83.86 -22.19 31.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.33 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.73 -19.7 25.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.268 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.56 -44.4 62.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.441 1.088 . . . . 0.0 110.993 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.446 1.091 . . . . 0.0 110.335 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.1 mtp180 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.2 mp -96.88 -61.93 1.33 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 0.0 109.28 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 95.1 t -55.39 -26.87 19.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.14 . . . . 0.0 109.314 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.41 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 8.0 mt -78.85 -23.47 44.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.353 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 55.0 t80 -85.0 -21.45 29.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.617 1.198 . . . . 0.0 110.985 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 21.6 t -78.77 -30.98 15.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -83.62 0.17 47.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 109.291 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.41 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.1 OUTLIER -93.47 -48.98 6.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 110.256 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.609 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -63.03 -31.04 72.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.432 1.082 . . . . 0.0 110.983 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.573 HG12 ' CE2' ' A' ' 14' ' ' TYR . 32.6 m -70.23 -53.91 21.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.403 ' N ' ' CG2' ' A' ' 15' ' ' VAL . 0.6 OUTLIER -59.09 -22.15 60.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 110.261 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 12.9 tmtt? -86.57 -22.36 26.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 109.33 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -80.62 -43.69 20.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.11 . . . . 0.0 111.019 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.327 -0.396 0 O-C-N 124.476 1.11 . . . . 0.0 110.353 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 22.3 ptt-85 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.269 -0.271 . . . . 0.0 110.269 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.19 -45.86 91.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.448 1.093 . . . . 0.0 109.228 -179.937 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 75.9 t -65.66 -43.89 93.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.316 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.438 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 3.5 mt -63.58 -25.22 68.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 82.9 t80 -84.48 -21.64 30.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.565 1.166 . . . . 0.0 111.014 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 78.1 t -76.38 -30.71 19.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 109.325 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.5 tptt -83.81 0.34 47.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.299 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.49 ' NH1' ' NH2' ' A' ' 16' ' ' ARG . 0.0 OUTLIER -93.77 -49.0 6.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.439 1.087 . . . . 0.0 110.243 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.607 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -63.21 -30.67 71.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 111.0 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.573 HG12 ' CE2' ' A' ' 14' ' ' TYR . 31.6 m -70.86 -54.02 19.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.464 1.103 . . . . 0.0 109.254 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.49 ' NH2' ' NH1' ' A' ' 13' ' ' ARG . 2.0 mtm105 -61.07 -20.31 62.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.27 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 13.0 tmtt? -88.42 -23.11 23.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 109.279 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -71.18 -54.53 10.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 110.958 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.399 1.062 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.0 ptt180 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.322 -0.251 . . . . 0.0 110.322 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -105.0 -53.19 2.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.257 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 52.9 t -61.74 -31.59 51.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.447 1.092 . . . . 0.0 109.306 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.1 mt -77.48 -23.1 50.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.265 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 31.3 t80 -84.64 -20.74 30.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 110.992 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.419 ' O ' ' CD2' ' A' ' 14' ' ' TYR . 3.8 t -77.89 -36.15 21.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.288 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -78.56 -1.55 34.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.554 1.159 . . . . 0.0 109.345 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -92.01 -47.26 7.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.36 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.605 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.88 -33.29 74.98 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.47 1.106 . . . . 0.0 110.941 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.569 HG12 ' CE2' ' A' ' 14' ' ' TYR . 33.8 m -67.14 -53.58 32.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.123 . . . . 0.0 109.273 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.19 -21.75 66.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 110.278 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -88.93 -19.19 26.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -69.71 -53.93 16.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 111.023 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.283 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.6 mtt180 . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.5 -49.37 41.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.4 1.062 . . . . 0.0 109.255 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 85.2 t -54.63 -33.34 27.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.433 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 6.6 mt -72.31 -25.36 61.54 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.503 1.127 . . . . 0.0 109.33 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.4 m-85 -83.59 -21.53 32.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.112 . . . . 0.0 111.023 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 62.4 t -78.33 -30.21 15.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.29 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.8 mptp? -83.95 -0.0 49.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.16 . . . . 0.0 109.347 179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.433 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 3.5 mpt_? -93.44 -49.15 6.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.522 1.139 . . . . 0.0 110.324 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.607 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.94 -30.78 71.82 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.489 1.118 . . . . 0.0 111.045 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.573 HG13 ' CE2' ' A' ' 14' ' ' TYR . 32.2 m -70.24 -53.92 20.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.413 ' N ' ' CG2' ' A' ' 15' ' ' VAL . 0.0 OUTLIER -63.51 -21.83 66.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 110.291 179.964 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 7.8 mmmt -83.41 -19.35 36.15 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 109.244 -179.938 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 4.1 ttp -78.06 -48.14 16.76 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.473 1.108 . . . . 0.0 110.958 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.2 mpt_? . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.541 1.151 . . . . 0.0 110.264 -179.956 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.287 -0.264 . . . . 0.0 110.287 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -45.02 -45.29 10.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 109.332 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 59.1 t -60.39 -49.4 84.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.319 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.428 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 2.2 mt -61.29 -25.02 66.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.339 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -82.44 -21.82 35.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.454 1.096 . . . . 0.0 110.994 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 6.9 t -76.58 -35.25 25.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.56 1.162 . . . . 0.0 109.303 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -79.38 -1.51 37.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.28 -179.94 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.428 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.7 OUTLIER -92.16 -47.5 7.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.16 . . . . 0.0 110.239 -179.982 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.605 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.92 -32.81 74.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 111.049 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.57 HG12 ' CE2' ' A' ' 14' ' ' TYR . 33.8 m -67.87 -53.48 30.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.91 -21.63 63.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.56 1.163 . . . . 0.0 110.293 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.92 -21.18 31.96 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.521 1.138 . . . . 0.0 109.268 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -83.14 -45.44 13.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 0.0 110.976 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 110.267 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.186 -0.301 . . . . 0.0 110.186 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.2 tt -98.15 -58.37 1.99 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.432 1.082 . . . . 0.0 109.345 179.917 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 61.9 t -59.57 -16.87 11.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 0.0 109.279 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.434 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 5.0 mt -87.41 -25.57 23.73 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 179.936 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 23.7 t80 -86.5 -20.16 28.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 110.99 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -80.49 -25.77 11.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.155 . . . . 0.0 109.326 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.31 -1.95 58.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.434 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 2.7 mpt_? -92.39 -47.63 7.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 0.0 110.258 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.605 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.85 -32.2 73.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.546 1.154 . . . . 0.0 111.064 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.574 HG11 ' CE2' ' A' ' 14' ' ' TYR . 33.3 m -68.42 -53.89 25.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.282 179.94 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.404 ' N ' ' CG2' ' A' ' 15' ' ' VAL . 0.0 OUTLIER -61.96 -21.71 65.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.289 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.67 -22.3 34.65 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.0 -43.25 22.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.098 . . . . 0.0 110.992 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 4.6 mtt85 . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.477 1.111 . . . . 0.0 110.242 -179.957 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -90.7 -54.06 4.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.156 . . . . 0.0 109.307 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 53.5 t -60.64 -18.33 16.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.566 1.166 . . . . 0.0 109.323 179.944 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.5 mt -87.49 -22.86 24.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 109.346 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 49.8 t80 -84.58 -21.96 30.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 111.033 179.925 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -80.92 -29.68 11.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 0.0 109.293 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -85.06 2.27 44.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.429 1.081 . . . . 0.0 109.257 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.27 -49.09 5.35 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 0.0 110.329 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.607 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -64.92 -27.0 68.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.391 1.057 . . . . 0.0 110.963 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.571 HG12 ' CE2' ' A' ' 14' ' ' TYR . 29.6 m -72.99 -53.89 17.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 109.269 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.411 ' N ' ' CG2' ' A' ' 15' ' ' VAL . 0.0 OUTLIER -58.36 -21.93 51.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 110.252 -179.937 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.62 -22.82 27.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 109.328 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -89.26 -52.66 4.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.469 1.106 . . . . 0.0 110.938 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 110.287 -179.946 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.26 -0.274 . . . . 0.0 110.26 . . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.53 -48.57 68.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.288 -179.997 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 59.0 t -61.06 -34.74 61.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.565 1.166 . . . . 0.0 109.27 -179.955 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.408 HD23 ' NH1' ' A' ' 13' ' ' ARG . 2.5 mt -71.27 -19.33 62.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 109.331 179.997 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -93.15 -19.98 20.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 110.964 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -97.81 -1.29 10.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.458 1.099 . . . . 0.0 109.345 179.941 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -109.08 -13.17 14.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 0.0 109.349 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.408 ' NH1' HD23 ' A' ' 9' ' ' LEU . 0.1 OUTLIER -101.09 -15.21 17.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.278 -179.964 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.608 ' CE1' ' CG1' ' A' ' 15' ' ' VAL . 0.1 OUTLIER -92.55 -18.33 23.27 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.548 1.155 . . . . 0.0 110.987 -179.978 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.608 ' CG1' ' CE1' ' A' ' 14' ' ' TYR . 2.4 m -84.38 -40.09 15.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.322 -179.964 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.47 -22.51 60.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 110.267 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.471 ' CD ' ' HA ' ' A' ' 14' ' ' TYR . 0.3 OUTLIER -77.82 -25.5 48.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.46 1.1 . . . . 0.0 109.287 -179.925 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 1.1 ttp -76.68 -50.37 13.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 110.931 -179.984 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.147 . . . . 0.0 110.351 -179.993 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.9 mtt180 . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.337 -0.245 . . . . 0.0 110.337 . . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.1 mp -50.93 -52.31 43.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.999 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 93.0 t -55.31 -37.35 43.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.59 1.181 . . . . 0.0 109.315 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.437 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 0.8 OUTLIER -75.13 -23.52 57.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.093 . . . . 0.0 109.311 179.969 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -87.18 -21.64 25.79 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.979 -179.998 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.422 HG11 ' N ' ' A' ' 12' ' ' LYS . 0.6 OUTLIER -78.06 -27.3 14.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.261 179.995 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.422 ' N ' HG11 ' A' ' 11' ' ' VAL . 0.0 OUTLIER -86.21 -0.84 56.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.448 1.092 . . . . 0.0 109.327 179.966 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.437 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 3.5 mpt_? -93.18 -48.38 6.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.303 -179.987 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.608 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.98 -31.35 72.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 111.063 179.942 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.571 HG11 ' CE2' ' A' ' 14' ' ' TYR . 32.7 m -69.83 -53.8 22.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.517 1.135 . . . . 0.0 109.358 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.404 ' N ' ' CG2' ' A' ' 15' ' ' VAL . 3.0 ttp180 -58.62 -21.01 52.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.265 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.1 tttt -87.6 -21.66 25.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.267 -179.987 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 34.7 mmm -77.79 -47.64 18.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 110.961 -179.974 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 110.339 -179.975 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.6 mm? -46.43 -51.97 14.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.29 179.972 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 70.8 t -52.48 -42.2 38.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.428 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 5.0 mt -65.95 -24.89 66.9 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 109.27 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 11.2 t80 -83.09 -21.59 33.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 110.942 -179.974 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 40.5 t -77.02 -34.09 21.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.551 1.157 . . . . 0.0 109.317 179.996 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.4 0.63 32.43 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.564 1.165 . . . . 0.0 109.291 179.986 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.428 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.3 OUTLIER -95.21 -47.49 6.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 -179.975 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.612 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -64.34 -28.69 69.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 111.027 179.99 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.565 HG12 ' CE2' ' A' ' 14' ' ' TYR . 33.0 m -69.51 -53.69 23.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 179.969 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.409 ' N ' ' CG2' ' A' ' 15' ' ' VAL . 2.0 ttt85 -63.17 -21.77 66.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 0.0 110.275 179.962 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.39 -22.83 40.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 2.0 ttm -77.69 -55.76 5.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.541 1.151 . . . . 0.0 110.943 -179.989 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.6 mmt-85 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.108 . . . . 0.0 110.391 179.92 . . . . . . . . 0 0 . 1 . 024 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 3.9 mtp180 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.286 -0.264 . . . . 0.0 110.286 . . . . . . . . . 0 0 . 1 . 024 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -49.86 -47.26 51.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 62.0 t -56.99 -35.5 47.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 0.0 109.288 179.964 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.428 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 3.4 mt -72.67 -26.33 61.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.257 -179.917 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -80.22 -21.87 42.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.981 179.948 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.406 ' O ' ' CD2' ' A' ' 14' ' ' TYR . 81.9 t -74.84 -42.3 46.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 109.307 -179.98 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.2 tptt -69.66 -7.88 42.85 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 109.307 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.428 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.4 OUTLIER -91.84 -38.26 12.44 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.439 1.087 . . . . 0.0 110.338 -179.99 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.629 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -67.35 -30.72 70.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 0.0 110.948 -179.955 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.512 HG11 ' CZ ' ' A' ' 14' ' ' TYR . 33.5 m -69.61 -54.12 21.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.407 ' N ' HG21 ' A' ' 15' ' ' VAL . 13.3 ttm180 -64.89 -22.22 66.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 1.152 . . . . 0.0 110.285 -179.994 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -82.71 -23.16 34.2 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.43 -47.08 44.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 111.035 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 3.4 mpt_? . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 110.317 179.986 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 110.046 -0.353 . . . . 0.0 110.046 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 5.7 tp -85.28 62.81 7.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 109.262 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 54.82 177.54 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.118 . . . . 0.0 109.299 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 134.45 70.92 0.08 OUTLIER Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.546 1.154 . . . . 0.0 111.034 -179.925 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER 52.51 -179.86 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 0.737 . . . . 0.0 111.005 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.7 ttm180 -101.88 -21.75 14.48 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.482 1.113 . . . . 0.0 110.29 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -56.97 -45.05 83.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.569 1.168 . . . . 0.0 109.368 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 70.4 t -63.78 -17.15 19.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.584 1.178 . . . . 0.0 109.271 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.425 HD21 ' CZ ' ' A' ' 13' ' ' ARG . 17.5 mt -91.15 -24.16 20.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.315 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -79.32 -22.11 45.0 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 110.94 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.408 ' CG1' ' N ' ' A' ' 12' ' ' LYS . 0.7 OUTLIER -79.06 -43.53 24.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.408 ' N ' ' CG1' ' A' ' 11' ' ' VAL . 0.0 OUTLIER -76.52 -2.53 32.75 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.425 ' CZ ' HD21 ' A' ' 9' ' ' LEU . 0.0 OUTLIER -86.4 -43.44 12.82 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.457 1.098 . . . . 0.0 110.31 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.606 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -79.68 -22.54 43.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.457 1.098 . . . . 0.0 111.055 179.943 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.597 ' CG2' ' CZ ' ' A' ' 14' ' ' TYR . 21.7 t -87.95 -24.16 6.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 10.5 ttt-85 -85.93 -22.28 27.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 110.239 -179.948 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.6 tptt -85.32 -21.52 28.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.098 . . . . 0.0 109.305 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -72.32 -50.25 28.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 111.005 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -45.28 -51.11 11.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.254 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.43 104.35 4.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.51 114.25 6.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 0.0 109.366 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 14.4 mtpt -57.27 -105.16 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 109.321 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.279 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 58.0 m . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 110.011 -0.366 . . . . 0.0 110.011 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 4.4 mm? -120.92 64.85 0.86 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.52 1.138 . . . . 0.0 109.268 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -149.98 -62.8 0.21 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -157.07 65.05 0.31 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.53 1.144 . . . . 0.0 111.011 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.5 t80 -72.77 163.72 27.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 0.737 . . . . 0.0 111.012 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 4.1 ttt-85 -53.75 -19.83 4.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 110.3 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 mt -48.88 -57.3 6.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.578 1.174 . . . . 0.0 109.301 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 77.9 t -48.91 -52.74 9.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.376 1.048 . . . . 0.0 109.357 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.44 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 4.1 mt -61.04 -26.56 67.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.1 t80 -77.03 -23.55 52.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 110.977 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 88.3 t -75.02 -45.23 43.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 109.323 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.471 ' O ' ' CB ' ' A' ' 16' ' ' ARG . 0.0 OUTLIER -72.54 -10.94 60.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 109.345 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.44 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.7 OUTLIER -76.17 -45.54 32.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 110.231 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.598 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -78.91 -22.55 45.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.55 1.156 . . . . 0.0 111.001 -179.973 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.595 ' CG2' ' CZ ' ' A' ' 14' ' ' TYR . 21.6 t -87.9 -24.06 6.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 109.37 179.899 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.471 ' CB ' ' O ' ' A' ' 12' ' ' LYS . 7.3 ttm180 -87.17 -22.3 25.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 110.332 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.47 ' O ' ' CD1' ' A' ' 21' ' ' LEU . 0.8 OUTLIER -89.93 -20.71 23.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 3.6 ttt -70.59 -42.51 70.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.428 1.08 . . . . 0.0 110.949 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -58.72 -60.5 3.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.095 . . . . 0.0 110.269 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -175.5 142.2 0.56 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.507 ' N ' ' CD1' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -117.22 -177.5 3.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.273 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.3 mttt -146.85 176.52 9.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.466 1.104 . . . . 0.0 109.363 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 2.4 tm? . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 179.988 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 36.6 m . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.002 -0.37 . . . . 0.0 110.002 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -147.75 -67.02 0.25 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 9.0 ttpp -179.93 130.1 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 109.288 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 179.86 39.76 0.07 OUTLIER Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.584 1.178 . . . . 0.0 110.976 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.492 ' O ' ' CB ' ' A' ' 6' ' ' ARG . 0.4 OUTLIER 68.66 -61.39 0.41 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 0.772 . . . . 0.0 111.016 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.492 ' CB ' ' O ' ' A' ' 5' ' ' PHE . 0.1 OUTLIER 159.39 -26.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.249 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.1 tp -54.57 -49.41 70.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 59.7 t -61.25 -18.6 18.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.433 1.083 . . . . 0.0 109.286 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.2 mt -90.21 -23.98 21.12 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.538 1.149 . . . . 0.0 109.244 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -80.28 -22.84 41.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 110.98 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.426 ' CG1' ' N ' ' A' ' 12' ' ' LYS . 0.7 OUTLIER -76.55 -44.76 34.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.455 1.097 . . . . 0.0 109.297 -179.936 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.426 ' N ' ' CG1' ' A' ' 11' ' ' VAL . 0.4 OUTLIER -70.53 -7.54 44.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.558 1.161 . . . . 0.0 109.306 179.974 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -98.27 -23.1 15.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.619 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -80.13 -29.37 38.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 110.981 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.567 HG21 ' CD2' ' A' ' 14' ' ' TYR . 2.1 t -75.74 -22.55 16.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.286 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -78.53 -22.21 47.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 0.0 110.262 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.13 -23.16 19.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.317 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -67.27 -39.92 86.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.555 1.16 . . . . 0.0 110.996 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.79 60.79 0.96 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.463 1.102 . . . . 0.0 110.336 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.8 tttt 68.36 -82.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.347 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 41.09 81.53 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.554 1.159 . . . . 0.0 109.267 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -126.78 156.98 40.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.6 1.188 . . . . 0.0 109.285 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.292 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 110.024 -0.361 . . . . 0.0 110.024 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -42.77 162.35 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.529 1.143 . . . . 0.0 109.243 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -98.19 52.07 1.04 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 0.0 109.374 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -125.83 -91.55 0.84 Allowed Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.511 1.132 . . . . 0.0 110.982 -179.916 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.476 ' O ' ' CB ' ' A' ' 6' ' ' ARG . 0.9 OUTLIER 178.56 -48.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 0.791 . . . . 0.0 111.014 -179.976 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.476 ' CB ' ' O ' ' A' ' 5' ' ' PHE . 0.0 OUTLIER 159.36 -26.19 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.438 1.086 . . . . 0.0 110.25 179.951 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.5 tp -57.87 -45.0 87.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.266 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 63.3 t -54.55 -34.01 28.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.12 . . . . 0.0 109.341 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.5 mt -75.4 -24.03 57.13 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 109.329 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.9 t80 -79.44 -23.05 43.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 111.014 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 74.2 t -76.17 -44.85 36.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.443 1.089 . . . . 0.0 109.315 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.33 -7.7 44.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -98.13 -23.25 15.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.334 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.608 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -79.88 -29.23 39.93 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.139 . . . . 0.0 111.014 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.573 HG23 ' CD2' ' A' ' 14' ' ' TYR . 2.1 t -76.06 -22.22 15.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 109.335 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.66 -21.17 19.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 110.307 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.442 ' CD ' ' HA ' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -84.2 -22.03 31.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.125 . . . . 0.0 109.318 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.27 -51.65 14.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.399 1.062 . . . . 0.0 110.979 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -58.46 -56.71 18.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.117 . . . . 0.0 110.279 -179.919 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 71.29 80.15 0.16 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.31 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.433 ' C ' ' CD2' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -139.99 148.66 42.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.125 . . . . 0.0 109.263 179.978 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -122.82 122.93 39.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 0.0 109.281 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 11.7 mt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 109.28 179.98 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 13.6 m . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.98 -0.378 . . . . 0.0 109.98 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 2.1 pp -163.55 149.5 11.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 109.346 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.39 69.39 6.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.41 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -137.4 -68.08 0.05 OUTLIER Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.477 1.111 . . . . 0.0 110.974 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 86.3 m-85 -80.06 98.12 7.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 0.753 . . . . 0.0 110.977 -179.924 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -108.9 -21.85 12.46 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.473 1.108 . . . . 0.0 110.271 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.451 ' O ' ' N ' ' A' ' 10' ' ' PHE . 1.2 mm? -54.24 -57.14 12.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.123 . . . . 0.0 109.317 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER -49.33 -40.28 13.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.354 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.5 mt -71.17 -27.59 63.64 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.451 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.9 t80 -76.88 -22.37 53.57 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.559 1.162 . . . . 0.0 111.002 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 14.2 t -75.86 -45.25 37.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.04 -8.72 51.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.574 1.171 . . . . 0.0 109.244 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 4.8 mpt_? -98.73 -20.62 16.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.427 1.08 . . . . 0.0 110.256 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.6 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -82.48 -27.62 31.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 111.015 179.927 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.577 HG22 ' CD2' ' A' ' 14' ' ' TYR . 12.0 t -86.28 -23.95 6.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.514 1.134 . . . . 0.0 109.261 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -83.4 -22.17 32.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.323 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -85.46 -23.24 27.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 109.233 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -78.17 -47.31 18.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 111.062 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.8 mpt_? -102.04 81.12 2.07 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.488 1.117 . . . . 0.0 110.313 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.66 -64.51 0.35 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.528 1.142 . . . . 0.0 109.34 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.2 tp -90.34 98.41 11.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.49 -20.97 22.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 10.2 t . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.982 -0.377 . . . . 0.0 109.982 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -126.24 -65.29 0.99 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.305 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 12.3 pttt -144.08 173.9 11.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.323 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -159.48 -79.72 0.03 OUTLIER Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.603 1.189 . . . . 0.0 110.989 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.486 ' O ' ' CB ' ' A' ' 6' ' ' ARG . 2.9 t80 -171.5 -42.33 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.536 0.786 . . . . 0.0 111.012 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.486 ' CB ' ' O ' ' A' ' 5' ' ' PHE . 9.8 mtp180 159.33 -26.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.133 . . . . 0.0 110.314 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -57.48 -39.48 76.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 90.8 t -60.22 -29.47 44.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 0.0 109.276 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.438 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 2.6 mt -78.75 -25.05 44.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 17.3 t80 -79.13 -22.99 44.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.129 . . . . 0.0 111.012 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 84.5 t -75.39 -45.33 40.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 109.357 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.14 -8.96 50.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 109.257 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.438 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.2 OUTLIER -97.27 -23.27 16.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.137 . . . . 0.0 110.34 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.611 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -79.76 -28.66 40.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.414 1.071 . . . . 0.0 110.936 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.564 HG22 ' CD2' ' A' ' 14' ' ' TYR . 2.0 t -77.0 -22.36 14.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.098 . . . . 0.0 109.294 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.34 -21.99 41.9 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.539 1.149 . . . . 0.0 110.3 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 3.4 mttt -90.38 -22.99 21.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.229 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -70.36 -43.86 69.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.574 1.172 . . . . 0.0 110.973 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.53 -54.03 7.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 110.293 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.81 175.04 2.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.427 1.079 . . . . 0.0 109.246 -179.93 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.8 mt -124.91 134.3 52.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.114 . . . . 0.0 109.301 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 5.5 tptm -40.65 105.96 0.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.288 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.449 1.093 . . . . 0.0 109.333 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 27.9 m . . . . . 0 N--CA 1.452 -0.367 0 N-CA-C 110.049 -0.352 . . . . 0.0 110.049 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.1 pt? -164.74 86.25 0.43 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.102 . . . . 0.0 109.251 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 2.7 ttmt 63.13 134.85 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.484 1.115 . . . . 0.0 109.328 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 149.44 -58.59 0.45 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.545 1.153 . . . . 0.0 110.984 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.2 t80 55.7 56.24 6.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 0.774 . . . . 0.0 110.962 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.408 ' O ' ' N ' ' A' ' 10' ' ' PHE . 14.4 ptp180 -107.18 -19.89 13.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 110.317 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.4 mm? -55.63 -56.39 20.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 109.345 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 55.4 t -57.43 -33.71 44.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.56 1.163 . . . . 0.0 109.355 179.933 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.3 mt -74.77 -25.0 58.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 109.306 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.408 ' N ' ' O ' ' A' ' 6' ' ' ARG . 0.7 OUTLIER -78.71 -24.14 45.11 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.469 1.106 . . . . 0.0 110.994 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.447 ' O ' ' CD2' ' A' ' 14' ' ' TYR . 85.6 t -74.29 -45.48 46.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.93 -8.01 45.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.02 -37.28 16.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.338 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.621 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -72.13 -31.18 65.77 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.423 1.077 . . . . 0.0 110.976 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.572 HG22 ' CE2' ' A' ' 14' ' ' TYR . 3.1 t -71.51 -23.54 22.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 109.31 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 10.8 tpt180 -86.24 -18.86 30.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.316 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.54 -19.27 23.96 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.477 1.11 . . . . 0.0 109.269 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.84 -44.4 49.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 111.001 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -75.24 -43.52 51.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.534 1.146 . . . . 0.0 110.308 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.0 101.24 11.02 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 109.292 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -105.74 -61.05 1.55 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 0.0 109.342 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -164.65 75.14 0.28 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.46 1.1 . . . . 0.0 109.261 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.438 1.086 . . . . 0.0 109.289 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 68.8 p . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.05 -0.352 . . . . 0.0 110.05 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 74.02 96.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.346 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 1.1 tttt -127.62 59.78 1.44 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.356 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -91.24 -82.28 1.42 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.479 1.112 . . . . 0.0 110.964 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -87.19 169.14 12.61 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.528 0.781 . . . . 0.0 110.935 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 15.6 ptt180 -107.4 27.44 9.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.278 179.95 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 mp -92.83 -47.35 7.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.424 1.077 . . . . 0.0 109.326 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 69.3 t -58.99 -30.59 43.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 109.248 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.7 mt -76.67 -26.12 54.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.568 1.167 . . . . 0.0 109.333 -179.943 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 28.8 t80 -77.84 -24.41 48.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.615 1.197 . . . . 0.0 111.047 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.455 ' O ' ' CD2' ' A' ' 14' ' ' TYR . 70.3 t -73.43 -45.92 50.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.6 tptp -69.09 -8.92 49.7 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.395 1.059 . . . . 0.0 109.29 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.8 mpt_? -86.43 -38.92 16.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 110.285 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.62 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -70.89 -31.25 67.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.574 HG23 ' CE2' ' A' ' 14' ' ' TYR . 3.2 t -71.4 -23.32 22.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.541 1.15 . . . . 0.0 109.306 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 19.1 ttm-85 -85.21 -18.62 33.5 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.423 1.077 . . . . 0.0 110.282 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.2 mttp -89.22 -23.11 22.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.323 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -76.97 -37.84 54.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.97 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -70.08 -49.09 54.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.158 . . . . 0.0 110.326 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -40.9 -56.28 2.27 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.476 1.11 . . . . 0.0 109.237 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -87.44 -174.24 4.73 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.548 1.155 . . . . 0.0 109.254 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -90.26 -105.51 0.09 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.335 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 110.059 -0.349 . . . . 0.0 110.059 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -176.47 86.32 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.274 -179.921 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.61 112.43 0.5 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.159 . . . . 0.0 109.303 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 153.77 89.01 0.07 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.477 1.111 . . . . 0.0 110.975 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER 58.05 113.53 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 0.755 . . . . 0.0 110.969 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.547 ' NH2' ' CZ ' ' A' ' 10' ' ' PHE . 14.1 ptm180 -73.82 -21.97 59.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 110.297 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -56.04 -54.26 47.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 1.104 . . . . 0.0 109.316 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 88.6 t -55.7 -25.94 19.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.424 1.077 . . . . 0.0 109.287 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.9 mt -77.93 -28.2 49.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.238 -179.939 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.547 ' CZ ' ' NH2' ' A' ' 6' ' ' ARG . 2.8 m-85 -80.85 -21.41 40.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.999 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 86.6 t -73.81 -40.04 52.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.268 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 26.4 tptt -67.18 -36.21 81.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.457 1.098 . . . . 0.0 109.346 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 11.6 mmt180 -82.81 -4.92 58.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 110.349 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.585 ' CD2' HG23 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -90.05 -30.82 17.47 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 0.0 110.981 179.962 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.585 HG23 ' CD2' ' A' ' 14' ' ' TYR . 1.7 t -90.08 -21.17 6.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.47 -23.23 29.98 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 0.0 110.303 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.8 tptp -89.21 -23.09 22.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.522 1.139 . . . . 0.0 109.308 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 4.6 tpt -80.48 -30.46 37.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.097 . . . . 0.0 111.01 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.4 -48.88 13.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.308 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 70.58 102.27 0.06 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.569 1.168 . . . . 0.0 109.337 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.2 pp -64.07 116.97 6.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.429 1.081 . . . . 0.0 109.324 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -85.15 98.09 10.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.328 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.011 -0.366 . . . . 0.0 110.011 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -166.61 104.74 0.6 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.358 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 1.3 tttt 44.6 91.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.316 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.548 ' C ' ' CG ' ' A' ' 5' ' ' PHE . . . 139.5 -58.91 0.59 Allowed Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.471 1.107 . . . . 0.0 110.928 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.548 ' CG ' ' C ' ' A' ' 4' ' ' GLY . 6.2 p90 38.5 74.99 0.08 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 0.784 . . . . 0.0 110.954 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.474 ' CB ' ' O ' ' A' ' 5' ' ' PHE . 0.7 OUTLIER 159.65 -26.39 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 0.0 110.24 -179.995 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.497 ' C ' ' CD2' ' A' ' 7' ' ' LEU . 0.0 OUTLIER -80.11 -14.82 58.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.445 HG23 ' CD1' ' A' ' 7' ' ' LEU . 56.8 t -87.1 -24.03 6.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.488 1.117 . . . . 0.0 109.337 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.9 mt -80.04 -31.32 39.52 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.492 1.12 . . . . 0.0 109.286 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -77.7 -21.27 52.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.156 . . . . 0.0 111.026 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 15.3 t -73.99 -40.99 52.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.591 1.182 . . . . 0.0 109.332 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.79 -34.97 78.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.319 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.9 mmt85 -83.9 -5.05 59.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 0.0 110.306 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.588 ' CD2' HG23 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -90.78 -29.23 17.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 110.974 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.588 HG23 ' CD2' ' A' ' 14' ' ' TYR . 1.9 t -93.75 -21.92 5.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.445 1.09 . . . . 0.0 109.268 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -90.35 -20.92 22.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 110.328 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.14 -23.62 26.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.54 -41.72 62.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 111.052 179.94 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.7 mpt_? -82.04 -50.54 8.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 110.283 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.26 82.36 6.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 0.0 109.299 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -40.67 118.72 0.99 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.589 1.181 . . . . 0.0 109.318 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.442 ' CG ' ' N ' ' A' ' 23' ' ' LEU . 4.5 tttm -54.94 -103.55 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.56 1.163 . . . . 0.0 109.318 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.442 ' N ' ' CG ' ' A' ' 22' ' ' LYS . 5.4 mt . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 4.6 m . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.997 -0.372 . . . . 0.0 109.997 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.41 ' O ' ' O ' ' A' ' 3' ' ' LYS . 1.0 OUTLIER -174.33 -59.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.147 . . . . 0.0 109.252 -179.972 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.505 ' CG ' ' N ' ' A' ' 4' ' ' GLY . 0.0 OUTLIER 44.37 -167.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.586 1.179 . . . . 0.0 109.338 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.505 ' N ' ' CG ' ' A' ' 3' ' ' LYS . . . 153.69 -65.27 0.34 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.542 1.152 . . . . 0.0 110.973 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -88.91 165.82 14.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.472 0.748 . . . . 0.0 111.022 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.03 -18.23 50.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.538 1.149 . . . . 0.0 110.332 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -47.88 -51.65 22.28 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.489 1.118 . . . . 0.0 109.357 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 92.3 t -56.11 -38.25 52.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.277 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.434 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 1.1 mt -69.79 -27.62 65.05 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.532 1.145 . . . . 0.0 109.305 179.942 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -76.72 -23.97 53.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 111.016 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.439 ' O ' ' CD2' ' A' ' 14' ' ' TYR . 3.4 t -73.53 -46.0 49.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.554 1.158 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 10.7 tptt -68.86 -10.27 56.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.285 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.434 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.0 OUTLIER -84.43 -39.18 19.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 110.332 179.918 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.624 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -71.77 -29.9 64.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 110.982 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.575 HG22 ' CD2' ' A' ' 14' ' ' TYR . 3.7 t -74.11 -23.69 18.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.283 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.13 -20.41 24.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.569 1.168 . . . . 0.0 110.284 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.42 -22.98 32.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.145 . . . . 0.0 109.288 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -79.82 -46.81 16.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 110.987 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.62 -48.2 34.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 110.319 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.0 mtmt -102.04 97.18 7.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 109.332 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 3.4 pp -114.46 170.39 8.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.105 . . . . 0.0 109.331 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.9 mtpp -74.84 -103.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.561 1.163 . . . . 0.0 109.354 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.273 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' SER . . . . . 0.411 ' O ' ' N ' ' A' ' 3' ' ' LYS . 29.2 t . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 110.034 -0.358 . . . . 0.0 110.034 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -62.63 84.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.568 1.167 . . . . 0.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.411 ' N ' ' O ' ' A' ' 1' ' ' SER . 2.6 tptt -106.54 136.8 45.68 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.091 . . . . 0.0 109.351 179.945 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.439 ' O ' ' CB ' ' A' ' 5' ' ' PHE . . . 125.56 -51.13 0.84 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.406 1.066 . . . . 0.0 111.078 -179.947 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.439 ' CB ' ' O ' ' A' ' 4' ' ' GLY . 0.3 OUTLIER 71.18 -58.45 0.57 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.455 0.738 . . . . 0.0 110.995 179.926 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.5 mpp_? -73.55 -16.39 61.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.561 1.163 . . . . 0.0 110.346 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -54.02 -41.19 67.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.415 ' O ' ' N ' ' A' ' 11' ' ' VAL . 92.6 t -58.51 -61.7 1.28 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.546 1.154 . . . . 0.0 109.253 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.4 mt -52.56 -21.54 3.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 109.285 -179.945 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -85.89 -22.41 27.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.963 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.415 ' N ' ' O ' ' A' ' 8' ' ' VAL . 0.3 OUTLIER -73.91 -37.97 49.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 109.257 -179.963 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.411 ' N ' HG12 ' A' ' 11' ' ' VAL . 0.0 OUTLIER -68.5 -37.99 80.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.431 1.082 . . . . 0.0 109.338 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 9.9 mmt180 -81.64 -4.25 55.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.344 179.915 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.588 ' CD2' HG22 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -90.04 -31.55 17.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.44 1.087 . . . . 0.0 111.061 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.588 HG22 ' CD2' ' A' ' 14' ' ' TYR . 1.8 t -89.48 -21.56 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.8 tpp85 -84.24 -23.04 30.59 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.453 1.096 . . . . 0.0 110.305 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -93.71 -21.71 19.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 0.0 109.281 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -71.13 -45.45 63.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 111.011 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.16 77.8 3.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 110.361 179.92 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.07 143.14 11.06 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.513 1.133 . . . . 0.0 109.309 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -167.89 -64.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.107 . . . . 0.0 109.246 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -140.96 134.75 30.38 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.539 1.149 . . . . 0.0 109.26 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 2.7 pp . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.558 1.161 . . . . 0.0 109.276 179.987 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 38.8 m . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 110.075 -0.343 . . . . 0.0 110.075 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.444 ' CD1' ' N ' ' A' ' 3' ' ' LYS . 0.0 OUTLIER -66.2 -18.86 65.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.319 179.94 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.444 ' N ' ' CD1' ' A' ' 2' ' ' LEU . 0.0 OUTLIER -85.06 145.04 27.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.422 1.076 . . . . 0.0 109.281 -179.963 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 141.94 86.74 0.1 OUTLIER Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.529 1.143 . . . . 0.0 110.95 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -39.97 -54.18 2.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 0.793 . . . . 0.0 110.952 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 42.9 mtp85 -102.51 -22.17 14.08 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.455 1.097 . . . . 0.0 110.295 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -53.17 -39.03 63.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 79.5 t -61.28 -38.87 80.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.492 1.12 . . . . 0.0 109.251 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.437 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 6.0 mt -69.05 -28.12 66.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.442 1.089 . . . . 0.0 109.262 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.2 t80 -76.23 -24.21 54.57 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 111.036 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.422 ' O ' ' CD2' ' A' ' 14' ' ' TYR . 92.2 t -73.17 -46.11 51.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.413 1.071 . . . . 0.0 109.3 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.91 -10.54 54.08 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.114 . . . . 0.0 109.335 179.929 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.437 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.6 OUTLIER -86.51 -36.63 18.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.425 1.078 . . . . 0.0 110.313 179.964 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.621 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -72.36 -29.74 64.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 111.04 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.576 HG23 ' CD2' ' A' ' 14' ' ' TYR . 3.0 t -74.77 -23.28 17.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.4 mmm180 -83.86 -22.19 31.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.33 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.73 -19.7 25.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.268 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.56 -44.4 62.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.441 1.088 . . . . 0.0 110.993 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -65.9 -37.26 85.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.446 1.091 . . . . 0.0 110.335 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.9 mtmt 56.52 170.09 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.443 1.089 . . . . 0.0 109.317 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -65.75 101.53 0.65 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.485 1.116 . . . . 0.0 109.304 -179.914 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -44.76 -77.82 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.462 1.101 . . . . 0.0 109.332 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 13.0 mt . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.519 1.137 . . . . 0.0 109.249 -179.956 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 14.9 m . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.998 -0.371 . . . . 0.0 109.998 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 64.39 111.06 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 109.265 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 44.07 87.19 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.553 1.158 . . . . 0.0 109.235 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 136.34 66.68 0.06 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.445 1.09 . . . . 0.0 111.006 179.933 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 4.6 m-85 -96.07 110.9 23.07 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 0.76 . . . . 0.0 110.953 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.1 mtp180 -147.72 61.7 1.14 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 110.331 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.2 mp -96.88 -61.93 1.33 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 0.0 109.28 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 95.1 t -55.39 -26.87 19.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.14 . . . . 0.0 109.314 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.41 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 8.0 mt -78.85 -23.47 44.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.353 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 55.0 t80 -85.0 -21.45 29.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.617 1.198 . . . . 0.0 110.985 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 21.6 t -78.77 -30.98 15.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -83.62 0.17 47.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 109.291 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.41 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.1 OUTLIER -93.47 -48.98 6.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 110.256 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.609 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -63.03 -31.04 72.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.432 1.082 . . . . 0.0 110.983 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.573 HG12 ' CE2' ' A' ' 14' ' ' TYR . 32.6 m -70.23 -53.91 21.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.403 ' N ' ' CG2' ' A' ' 15' ' ' VAL . 0.6 OUTLIER -59.09 -22.15 60.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 110.261 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 12.9 tmtt? -86.57 -22.36 26.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 109.33 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -80.62 -43.69 20.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.11 . . . . 0.0 111.019 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -42.38 -59.7 1.75 Allowed 'General case' 0 C--N 1.327 -0.396 0 O-C-N 124.476 1.11 . . . . 0.0 110.353 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -172.24 83.29 0.06 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.424 1.078 . . . . 0.0 109.367 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 56.77 165.66 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.526 1.141 . . . . 0.0 109.308 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.78 75.76 1.67 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.303 -179.953 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.467 1.105 . . . . 0.0 109.305 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 1.4 m . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.035 -0.357 . . . . 0.0 110.035 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 52.5 tp -103.18 -61.7 1.38 Allowed 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.519 1.137 . . . . 0.0 109.321 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.89 170.91 14.99 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.565 1.166 . . . . 0.0 109.349 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 162.88 56.21 0.02 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.531 1.144 . . . . 0.0 111.01 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.405 ' O ' ' CG ' ' A' ' 6' ' ' ARG . 0.2 OUTLIER 45.08 33.37 1.06 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.49 0.759 . . . . 0.0 110.981 179.946 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.405 ' CG ' ' O ' ' A' ' 5' ' ' PHE . 22.3 ptt-85 41.09 34.86 0.33 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 110.269 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.19 -45.86 91.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.448 1.093 . . . . 0.0 109.228 -179.937 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 75.9 t -65.66 -43.89 93.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.316 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.438 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 3.5 mt -63.58 -25.22 68.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 82.9 t80 -84.48 -21.64 30.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.565 1.166 . . . . 0.0 111.014 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 78.1 t -76.38 -30.71 19.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 109.325 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.5 tptt -83.81 0.34 47.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.299 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.49 ' NH1' ' NH2' ' A' ' 16' ' ' ARG . 0.0 OUTLIER -93.77 -49.0 6.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.439 1.087 . . . . 0.0 110.243 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.607 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -63.21 -30.67 71.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 111.0 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.573 HG12 ' CE2' ' A' ' 14' ' ' TYR . 31.6 m -70.86 -54.02 19.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.464 1.103 . . . . 0.0 109.254 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.49 ' NH2' ' NH1' ' A' ' 13' ' ' ARG . 2.0 mtm105 -61.07 -20.31 62.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.27 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 13.0 tmtt? -88.42 -23.11 23.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 109.279 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -71.18 -54.53 10.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 110.958 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.47 -48.49 76.99 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.399 1.062 . . . . 0.0 110.28 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.17 -176.07 2.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 60.46 151.44 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.442 1.089 . . . . 0.0 109.305 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 20.9 tttt -125.17 127.66 47.16 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 109.338 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.262 -179.944 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.367 0 N-CA-C 110.039 -0.356 . . . . 0.0 110.039 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 47.21 80.21 0.05 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 109.338 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.18 97.01 9.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 109.29 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -175.63 -68.36 0.05 OUTLIER Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.435 1.085 . . . . 0.0 110.986 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 70.6 m-85 -108.76 179.13 4.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.563 0.802 . . . . 0.0 110.982 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.0 ptt180 -132.97 54.6 1.95 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.436 1.085 . . . . 0.0 110.322 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -105.0 -53.19 2.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.257 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 52.9 t -61.74 -31.59 51.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.447 1.092 . . . . 0.0 109.306 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.1 mt -77.48 -23.1 50.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.265 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 31.3 t80 -84.64 -20.74 30.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 110.992 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.419 ' O ' ' CD2' ' A' ' 14' ' ' TYR . 3.8 t -77.89 -36.15 21.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.288 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -78.56 -1.55 34.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.554 1.159 . . . . 0.0 109.345 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -92.01 -47.26 7.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.36 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.605 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.88 -33.29 74.98 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.47 1.106 . . . . 0.0 110.941 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.569 HG12 ' CE2' ' A' ' 14' ' ' TYR . 33.8 m -67.14 -53.58 32.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.123 . . . . 0.0 109.273 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.19 -21.75 66.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 110.278 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -88.93 -19.19 26.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -69.71 -53.93 16.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 111.023 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -65.43 -34.81 79.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.283 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 6.4 mmtt -140.83 106.37 5.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.234 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -101.68 131.29 48.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.299 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 60.06 162.85 0.05 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.408 ' N ' HD21 ' A' ' 23' ' ' LEU . 4.4 mm? . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.565 1.166 . . . . 0.0 109.293 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.998 -0.371 . . . . 0.0 109.998 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.2 tt -150.38 104.62 3.25 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 4.0 ttpm? -156.67 -67.35 0.1 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.464 1.102 . . . . 0.0 109.294 -179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -157.82 -77.66 0.02 OUTLIER Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.542 1.151 . . . . 0.0 111.043 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -43.85 167.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 0.742 . . . . 0.0 110.975 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.6 mtt180 -131.87 16.3 4.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.141 . . . . 0.0 110.315 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.5 -49.37 41.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.4 1.062 . . . . 0.0 109.255 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 85.2 t -54.63 -33.34 27.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.433 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 6.6 mt -72.31 -25.36 61.54 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.503 1.127 . . . . 0.0 109.33 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.4 m-85 -83.59 -21.53 32.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.112 . . . . 0.0 111.023 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 62.4 t -78.33 -30.21 15.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.29 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.8 mptp? -83.95 -0.0 49.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.16 . . . . 0.0 109.347 179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.433 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 3.5 mpt_? -93.44 -49.15 6.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.522 1.139 . . . . 0.0 110.324 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.607 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.94 -30.78 71.82 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.489 1.118 . . . . 0.0 111.045 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.573 HG13 ' CE2' ' A' ' 14' ' ' TYR . 32.2 m -70.24 -53.92 20.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.413 ' N ' ' CG2' ' A' ' 15' ' ' VAL . 0.0 OUTLIER -63.51 -21.83 66.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 110.291 179.964 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 7.8 mmmt -83.41 -19.35 36.15 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 109.244 -179.938 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 4.1 ttp -78.06 -48.14 16.76 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.473 1.108 . . . . 0.0 110.958 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.2 mpt_? -91.77 81.05 5.24 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.541 1.151 . . . . 0.0 110.264 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.9 ttpp -149.14 -60.13 0.22 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.465 1.103 . . . . 0.0 109.262 179.926 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 12.5 mt 41.77 70.97 0.23 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 0.0 109.304 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -102.53 121.53 42.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.574 1.171 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 109.351 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 12.5 m . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.058 -0.349 . . . . 0.0 110.058 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.2 tt -98.18 154.17 17.95 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.575 1.172 . . . . 0.0 109.254 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -149.89 -71.34 0.19 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.262 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 177.36 -42.8 0.1 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.444 1.09 . . . . 0.0 110.979 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 10.2 m-85 -51.09 139.27 18.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 0.747 . . . . 0.0 111.005 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.94 -20.69 9.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.535 1.147 . . . . 0.0 110.287 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -45.02 -45.29 10.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 109.332 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 59.1 t -60.39 -49.4 84.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.319 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.428 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 2.2 mt -61.29 -25.02 66.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.339 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -82.44 -21.82 35.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.454 1.096 . . . . 0.0 110.994 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 6.9 t -76.58 -35.25 25.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.56 1.162 . . . . 0.0 109.303 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -79.38 -1.51 37.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.28 -179.94 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.428 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.7 OUTLIER -92.16 -47.5 7.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.16 . . . . 0.0 110.239 -179.982 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.605 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.92 -32.81 74.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 111.049 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.57 HG12 ' CE2' ' A' ' 14' ' ' TYR . 33.8 m -67.87 -53.48 30.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.91 -21.63 63.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.56 1.163 . . . . 0.0 110.293 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.92 -21.18 31.96 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.521 1.138 . . . . 0.0 109.268 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -83.14 -45.44 13.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 0.0 110.976 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.55 -48.71 78.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 110.267 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -179.29 168.18 1.5 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.301 179.943 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 19.9 tp -118.07 72.46 0.86 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.19 174.95 8.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 109.281 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 7.1 tp . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.434 1.084 . . . . 0.0 109.342 179.999 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 12.9 m . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.032 -0.359 . . . . 0.0 110.032 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.2 tp -157.91 172.72 17.95 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.469 1.105 . . . . 0.0 109.32 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 1.7 tttp 76.5 -72.45 0.1 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.484 1.115 . . . . 0.0 109.318 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 153.82 60.51 0.01 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.442 1.089 . . . . 0.0 111.048 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -171.54 121.4 0.5 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 0.786 . . . . 0.0 111.036 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -136.12 57.17 1.79 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.15 . . . . 0.0 110.186 -179.937 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.2 tt -98.15 -58.37 1.99 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.432 1.082 . . . . 0.0 109.345 179.917 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 61.9 t -59.57 -16.87 11.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 0.0 109.279 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.434 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 5.0 mt -87.41 -25.57 23.73 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 179.936 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 23.7 t80 -86.5 -20.16 28.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 110.99 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -80.49 -25.77 11.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.155 . . . . 0.0 109.326 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.31 -1.95 58.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.434 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 2.7 mpt_? -92.39 -47.63 7.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 0.0 110.258 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.605 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.85 -32.2 73.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.546 1.154 . . . . 0.0 111.064 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.574 HG11 ' CE2' ' A' ' 14' ' ' TYR . 33.3 m -68.42 -53.89 25.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.282 179.94 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.404 ' N ' ' CG2' ' A' ' 15' ' ' VAL . 0.0 OUTLIER -61.96 -21.71 65.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.289 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.67 -22.3 34.65 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.0 -43.25 22.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.098 . . . . 0.0 110.992 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 4.6 mtt85 -85.6 -63.68 1.28 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.477 1.111 . . . . 0.0 110.242 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 22' ' ' LYS . 9.8 mtpt -80.4 -171.53 3.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 109.328 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER 64.79 -77.75 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 20' ' ' LYS . 2.6 mttp -137.01 144.92 43.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 1.1 . . . . 0.0 109.238 -179.92 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 2.5 mt . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 179.926 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 110.024 -0.362 . . . . 0.0 110.024 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 2.5 mm? -61.43 178.81 0.26 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 0.0 109.275 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.64 164.54 14.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 109.35 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.448 ' C ' ' CD1' ' A' ' 5' ' ' PHE . . . 139.22 -53.26 0.7 Allowed Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.48 1.112 . . . . 0.0 110.964 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.448 ' CD1' ' C ' ' A' ' 4' ' ' GLY . 74.4 m-85 -157.78 154.33 27.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.569 0.805 . . . . 0.0 111.003 179.914 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.74 46.81 2.48 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.577 1.173 . . . . 0.0 110.331 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -90.7 -54.06 4.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.156 . . . . 0.0 109.307 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 53.5 t -60.64 -18.33 16.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.566 1.166 . . . . 0.0 109.323 179.944 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.5 mt -87.49 -22.86 24.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 109.346 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 49.8 t80 -84.58 -21.96 30.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 111.033 179.925 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -80.92 -29.68 11.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 0.0 109.293 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -85.06 2.27 44.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.429 1.081 . . . . 0.0 109.257 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.27 -49.09 5.35 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 0.0 110.329 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.607 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -64.92 -27.0 68.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.391 1.057 . . . . 0.0 110.963 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.571 HG12 ' CE2' ' A' ' 14' ' ' TYR . 29.6 m -72.99 -53.89 17.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 109.269 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.412 ' O ' ' CB ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER -58.36 -21.93 51.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 110.252 -179.937 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.62 -22.82 27.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 109.328 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -89.26 -52.66 4.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.469 1.106 . . . . 0.0 110.938 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.6 -40.32 88.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 110.287 -179.946 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.412 ' CB ' ' O ' ' A' ' 16' ' ' ARG . 1.7 ttmt -87.97 165.99 14.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.09 . . . . 0.0 109.367 179.943 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.437 ' N ' ' CD1' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -135.38 56.52 1.83 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.562 1.163 . . . . 0.0 109.291 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 5.3 mmtt -121.65 165.3 15.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.128 . . . . 0.0 109.265 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 109.292 -179.978 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.024 -0.361 . . . . 0.0 110.024 . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -174.61 153.31 1.8 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.526 1.141 . . . . 0.0 109.232 179.973 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -167.47 -64.13 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 109.252 179.93 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 132.22 65.62 0.08 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.45 1.094 . . . . 0.0 111.004 -179.937 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -165.88 151.79 9.15 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.501 0.765 . . . . 0.0 111.023 -179.99 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -82.32 -17.02 47.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.12 . . . . 0.0 110.26 -179.958 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.53 -48.57 68.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.288 -179.997 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 59.0 t -61.06 -34.74 61.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.565 1.166 . . . . 0.0 109.27 -179.955 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.408 HD23 ' NH1' ' A' ' 13' ' ' ARG . 2.5 mt -71.27 -19.33 62.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 109.331 179.997 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -93.15 -19.98 20.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 110.964 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -97.81 -1.29 10.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.458 1.099 . . . . 0.0 109.345 179.941 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -109.08 -13.17 14.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 0.0 109.349 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.408 ' NH1' HD23 ' A' ' 9' ' ' LEU . 0.1 OUTLIER -101.09 -15.21 17.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.278 -179.964 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.608 ' CE1' ' CG1' ' A' ' 15' ' ' VAL . 0.1 OUTLIER -92.55 -18.33 23.27 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.548 1.155 . . . . 0.0 110.987 -179.978 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.608 ' CG1' ' CE1' ' A' ' 14' ' ' TYR . 2.4 m -84.38 -40.09 15.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.322 -179.964 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.47 -22.51 60.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 110.267 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.471 ' CD ' ' HA ' ' A' ' 14' ' ' TYR . 0.3 OUTLIER -77.82 -25.5 48.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.46 1.1 . . . . 0.0 109.287 -179.925 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 1.1 ttp -76.68 -50.37 13.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 110.931 -179.984 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -47.94 -53.97 14.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.147 . . . . 0.0 110.351 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.91 -68.78 0.36 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 179.977 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.4 ' CB ' ' O ' ' A' ' 17' ' ' LYS . 1.5 tp -44.8 112.74 0.46 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 109.271 -179.955 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 66.9 112.72 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.572 1.17 . . . . 0.0 109.333 -179.977 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 6.5 tt . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 109.334 179.973 . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.027 -0.36 . . . . 0.0 110.027 . . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -152.92 59.33 0.79 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.475 1.109 . . . . 0.0 109.319 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 3.6 mttt -151.92 78.3 1.24 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 109.235 -179.947 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 129.31 72.98 0.14 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.49 1.119 . . . . 0.0 110.971 179.92 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.454 ' O ' ' CB ' ' A' ' 6' ' ' ARG . 1.3 t80 -45.66 111.96 0.41 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.471 0.748 . . . . 0.0 110.933 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . 0.454 ' CB ' ' O ' ' A' ' 5' ' ' PHE . 2.9 mtt180 161.98 -27.61 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.496 1.122 . . . . 0.0 110.337 179.968 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.1 mp -50.93 -52.31 43.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.999 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 93.0 t -55.31 -37.35 43.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.59 1.181 . . . . 0.0 109.315 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.437 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 0.8 OUTLIER -75.13 -23.52 57.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.093 . . . . 0.0 109.311 179.969 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -87.18 -21.64 25.79 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.979 -179.998 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.422 HG11 ' N ' ' A' ' 12' ' ' LYS . 0.6 OUTLIER -78.06 -27.3 14.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.261 179.995 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.422 ' N ' HG11 ' A' ' 11' ' ' VAL . 0.0 OUTLIER -86.21 -0.84 56.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.448 1.092 . . . . 0.0 109.327 179.966 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.437 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 3.5 mpt_? -93.18 -48.38 6.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.303 -179.987 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.608 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.98 -31.35 72.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 111.063 179.942 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.571 HG11 ' CE2' ' A' ' 14' ' ' TYR . 32.7 m -69.83 -53.8 22.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.517 1.135 . . . . 0.0 109.358 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.404 ' N ' ' CG2' ' A' ' 15' ' ' VAL . 3.0 ttp180 -58.62 -21.01 52.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.265 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.1 tttt -87.6 -21.66 25.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.267 -179.987 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 34.7 mmm -77.79 -47.64 18.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 110.961 -179.974 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -49.78 -49.9 46.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 110.339 -179.975 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 4.4 tttt -69.34 -63.87 0.98 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 109.243 -179.967 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 9.7 tp 74.93 65.61 0.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 -179.982 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.0 mtmt -153.09 103.96 2.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 0.0 109.286 179.982 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.347 179.958 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 73.2 m . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.016 -0.364 . . . . 0.0 110.016 . . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 3.8 tt -50.5 153.9 1.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.305 179.974 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.01 154.25 0.26 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.094 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -101.99 -54.95 0.89 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.518 1.136 . . . . 0.0 110.988 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 19.7 m-85 -39.79 121.22 1.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 0.757 . . . . 0.0 110.962 -179.96 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.25 -16.52 34.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 110.293 -179.96 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.6 mm? -46.43 -51.97 14.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.29 179.972 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 70.8 t -52.48 -42.2 38.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.428 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 5.0 mt -65.95 -24.89 66.9 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 109.27 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 11.2 t80 -83.09 -21.59 33.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 110.942 -179.974 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 40.5 t -77.02 -34.09 21.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.551 1.157 . . . . 0.0 109.317 179.996 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.4 0.63 32.43 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.564 1.165 . . . . 0.0 109.291 179.986 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.428 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.3 OUTLIER -95.21 -47.49 6.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 -179.975 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.612 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -64.34 -28.69 69.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 111.027 179.99 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.565 HG12 ' CE2' ' A' ' 14' ' ' TYR . 33.0 m -69.51 -53.69 23.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 179.969 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.409 ' N ' ' CG2' ' A' ' 15' ' ' VAL . 2.0 ttt85 -63.17 -21.77 66.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 0.0 110.275 179.962 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.39 -22.83 40.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 2.0 ttm -77.69 -55.76 5.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.541 1.151 . . . . 0.0 110.943 -179.989 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.6 mmt-85 -58.05 -36.64 73.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.108 . . . . 0.0 110.391 179.92 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.6 ttmt 69.56 152.11 0.1 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.431 1.082 . . . . 0.0 109.332 -179.947 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -43.08 109.83 0.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.57 1.169 . . . . 0.0 109.354 -179.971 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.33 174.63 5.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.395 179.938 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.265 -179.952 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 64.5 m . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.026 -0.361 . . . . 0.0 110.026 . . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -101.76 148.54 25.16 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.12 . . . . 0.0 109.249 -179.965 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -92.09 114.11 26.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.259 -179.985 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -150.45 -66.06 0.01 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.522 1.138 . . . . 0.0 111.04 179.954 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 12.3 m-85 -100.45 137.36 38.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 0.777 . . . . 0.0 111.0 179.981 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 3.9 mtp180 -53.0 -20.32 3.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.479 1.112 . . . . 0.0 110.286 -179.949 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -49.86 -47.26 51.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 62.0 t -56.99 -35.5 47.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 0.0 109.288 179.964 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.428 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 3.4 mt -72.67 -26.33 61.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.257 -179.917 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -80.22 -21.87 42.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.981 179.948 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.406 ' O ' ' CD2' ' A' ' 14' ' ' TYR . 81.9 t -74.84 -42.3 46.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 109.307 -179.98 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.2 tptt -69.66 -7.88 42.85 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 109.307 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.428 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.4 OUTLIER -91.84 -38.26 12.44 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.439 1.087 . . . . 0.0 110.338 -179.99 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.629 ' CD1' ' C ' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -67.35 -30.72 70.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 0.0 110.948 -179.955 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.512 HG11 ' CZ ' ' A' ' 14' ' ' TYR . 33.5 m -69.61 -54.12 21.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.407 ' N ' HG21 ' A' ' 15' ' ' VAL . 13.3 ttm180 -64.89 -22.22 66.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 1.152 . . . . 0.0 110.285 -179.994 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -82.71 -23.16 34.2 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.43 -47.08 44.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 111.035 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 3.4 mpt_? -67.75 -43.96 78.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 110.317 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 40.7 89.68 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 0.0 109.327 -179.996 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -114.38 125.38 53.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 109.364 179.981 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.04 133.26 51.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.363 -179.998 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.4 mt . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.323 179.993 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.7 ttm180 . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 110.29 -0.263 . . . . 0.0 110.29 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -56.97 -45.05 83.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.569 1.168 . . . . 0.0 109.368 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 70.4 t -63.78 -17.15 19.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.584 1.178 . . . . 0.0 109.271 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.81 HD22 ' NH2' ' A' ' 13' ' ' ARG . 17.5 mt -91.15 -24.16 20.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.315 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -79.32 -22.11 45.0 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 110.94 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.777 ' O ' HG23 ' A' ' 15' ' ' VAL . 0.7 OUTLIER -79.06 -43.53 24.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.408 ' N ' ' CG1' ' A' ' 11' ' ' VAL . 0.0 OUTLIER -76.52 -2.53 32.75 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.81 ' NH2' HD22 ' A' ' 9' ' ' LEU . 0.0 OUTLIER -86.4 -43.44 12.82 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.457 1.098 . . . . 0.0 110.31 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.821 ' CZ ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -79.68 -22.54 43.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.457 1.098 . . . . 0.0 111.055 179.943 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.821 HG22 ' CZ ' ' A' ' 14' ' ' TYR . 21.7 t -87.95 -24.16 6.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 10.5 ttt-85 -85.93 -22.28 27.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 110.239 -179.948 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.6 tptt -85.32 -21.52 28.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.098 . . . . 0.0 109.305 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -72.32 -50.25 28.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 111.005 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.254 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 4.1 ttt-85 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.498 ' O ' HG23 ' A' ' 11' ' ' VAL . 1.1 mt -48.88 -57.3 6.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.578 1.174 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 77.9 t -48.91 -52.74 9.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.376 1.048 . . . . 0.0 109.357 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.687 HD22 ' NH1' ' A' ' 13' ' ' ARG . 4.1 mt -61.04 -26.56 67.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.1 t80 -77.03 -23.55 52.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 110.977 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.817 ' O ' HG23 ' A' ' 15' ' ' VAL . 88.3 t -75.02 -45.23 43.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 109.323 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.471 ' O ' ' CB ' ' A' ' 16' ' ' ARG . 0.0 OUTLIER -72.54 -10.94 60.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 109.345 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.687 ' NH1' HD22 ' A' ' 9' ' ' LEU . 0.7 OUTLIER -76.17 -45.54 32.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 110.231 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.813 ' CZ ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -78.91 -22.55 45.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.55 1.156 . . . . 0.0 111.001 -179.973 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.817 HG23 ' O ' ' A' ' 11' ' ' VAL . 21.6 t -87.9 -24.06 6.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 109.37 179.899 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.471 ' CB ' ' O ' ' A' ' 12' ' ' LYS . 7.3 ttm180 -87.17 -22.3 25.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 110.332 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -89.93 -20.71 23.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 3.6 ttt -70.59 -42.51 70.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.428 1.08 . . . . 0.0 110.949 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.095 . . . . 0.0 110.269 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 110.249 -0.278 . . . . 0.0 110.249 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.1 tp -54.57 -49.41 70.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 59.7 t -61.25 -18.6 18.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.433 1.083 . . . . 0.0 109.286 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.2 mt -90.21 -23.98 21.12 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.538 1.149 . . . . 0.0 109.244 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -80.28 -22.84 41.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 110.98 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.726 ' O ' HG23 ' A' ' 15' ' ' VAL . 0.7 OUTLIER -76.55 -44.76 34.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.455 1.097 . . . . 0.0 109.297 -179.936 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.426 ' N ' ' CG1' ' A' ' 11' ' ' VAL . 0.4 OUTLIER -70.53 -7.54 44.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.558 1.161 . . . . 0.0 109.306 179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -98.27 -23.1 15.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.619 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -80.13 -29.37 38.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 110.981 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.726 HG23 ' O ' ' A' ' 11' ' ' VAL . 2.1 t -75.74 -22.55 16.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.286 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -78.53 -22.21 47.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 0.0 110.262 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.13 -23.16 19.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.317 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -67.27 -39.92 86.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.555 1.16 . . . . 0.0 110.996 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.463 1.102 . . . . 0.0 110.336 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.25 -0.278 . . . . 0.0 110.25 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.5 tp -57.87 -45.0 87.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.266 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 63.3 t -54.55 -34.01 28.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.12 . . . . 0.0 109.341 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.5 mt -75.4 -24.03 57.13 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 109.329 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.9 t80 -79.44 -23.05 43.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 111.014 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.736 ' O ' HG23 ' A' ' 15' ' ' VAL . 74.2 t -76.17 -44.85 36.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.443 1.089 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.33 -7.7 44.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -98.13 -23.25 15.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.334 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.608 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -79.88 -29.23 39.93 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.139 . . . . 0.0 111.014 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.736 HG23 ' O ' ' A' ' 11' ' ' VAL . 2.1 t -76.06 -22.22 15.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 109.335 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.66 -21.17 19.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 110.307 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.447 ' CD ' ' HA ' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -84.2 -22.03 31.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.125 . . . . 0.0 109.318 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.27 -51.65 14.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.399 1.062 . . . . 0.0 110.979 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.117 . . . . 0.0 110.279 -179.919 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.271 -0.27 . . . . 0.0 110.271 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.451 ' O ' ' N ' ' A' ' 10' ' ' PHE . 1.2 mm? -54.24 -57.14 12.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.123 . . . . 0.0 109.317 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER -49.33 -40.28 13.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.354 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.5 mt -71.17 -27.59 63.64 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.451 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.9 t80 -76.88 -22.37 53.57 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.559 1.162 . . . . 0.0 111.002 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.482 ' O ' HG23 ' A' ' 15' ' ' VAL . 14.2 t -75.86 -45.25 37.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.04 -8.72 51.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.574 1.171 . . . . 0.0 109.244 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 4.8 mpt_? -98.73 -20.62 16.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.427 1.08 . . . . 0.0 110.256 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.62 ' CE2' HG22 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -82.48 -27.62 31.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 111.015 179.927 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.62 HG22 ' CE2' ' A' ' 14' ' ' TYR . 12.0 t -86.28 -23.95 6.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.514 1.134 . . . . 0.0 109.261 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -83.4 -22.17 32.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.323 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -85.46 -23.24 27.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 109.233 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -78.17 -47.31 18.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 111.062 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.8 mpt_? . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.488 1.117 . . . . 0.0 110.313 179.974 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 9.8 mtp180 . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.314 -0.254 . . . . 0.0 110.314 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.438 ' O ' HG23 ' A' ' 11' ' ' VAL . 2.8 mm? -57.48 -39.48 76.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 90.8 t -60.22 -29.47 44.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 0.0 109.276 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.438 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 2.6 mt -78.75 -25.05 44.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 17.3 t80 -79.13 -22.99 44.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.129 . . . . 0.0 111.012 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.728 ' O ' HG23 ' A' ' 15' ' ' VAL . 84.5 t -75.39 -45.33 40.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 109.357 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.14 -8.96 50.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 109.257 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.438 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.2 OUTLIER -97.27 -23.27 16.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.137 . . . . 0.0 110.34 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.611 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -79.76 -28.66 40.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.414 1.071 . . . . 0.0 110.936 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.728 HG23 ' O ' ' A' ' 11' ' ' VAL . 2.0 t -77.0 -22.36 14.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.098 . . . . 0.0 109.294 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.34 -21.99 41.9 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.539 1.149 . . . . 0.0 110.3 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 3.4 mttt -90.38 -22.99 21.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.229 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -70.36 -43.86 69.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.574 1.172 . . . . 0.0 110.973 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 110.293 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.408 ' O ' ' N ' ' A' ' 10' ' ' PHE . 14.4 ptp180 . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 110.317 -0.253 . . . . 0.0 110.317 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.449 ' O ' HG23 ' A' ' 11' ' ' VAL . 1.4 mm? -55.63 -56.39 20.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 109.345 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 55.4 t -57.43 -33.71 44.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.56 1.163 . . . . 0.0 109.355 179.933 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.531 HD22 ' NH1' ' A' ' 13' ' ' ARG . 6.3 mt -74.77 -25.0 58.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 109.306 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.408 ' N ' ' O ' ' A' ' 6' ' ' ARG . 0.7 OUTLIER -78.71 -24.14 45.11 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.469 1.106 . . . . 0.0 110.994 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.809 ' O ' HG23 ' A' ' 15' ' ' VAL . 85.6 t -74.29 -45.48 46.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.93 -8.01 45.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.531 ' NH1' HD22 ' A' ' 9' ' ' LEU . 0.0 OUTLIER -88.02 -37.28 16.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.338 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.621 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -72.13 -31.18 65.77 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.423 1.077 . . . . 0.0 110.976 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.809 HG23 ' O ' ' A' ' 11' ' ' VAL . 3.1 t -71.51 -23.54 22.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 109.31 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 10.8 tpt180 -86.24 -18.86 30.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.316 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.54 -19.27 23.96 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.477 1.11 . . . . 0.0 109.269 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.84 -44.4 49.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 111.001 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.534 1.146 . . . . 0.0 110.308 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 15.6 ptt180 . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 110.278 -0.267 . . . . 0.0 110.278 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 mp -92.83 -47.35 7.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.424 1.077 . . . . 0.0 109.326 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 69.3 t -58.99 -30.59 43.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 109.248 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.501 HD22 ' NH1' ' A' ' 13' ' ' ARG . 4.7 mt -76.67 -26.12 54.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.568 1.167 . . . . 0.0 109.333 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 28.8 t80 -77.84 -24.41 48.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.615 1.197 . . . . 0.0 111.047 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.819 ' O ' HG23 ' A' ' 15' ' ' VAL . 70.3 t -73.43 -45.92 50.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.6 tptp -69.09 -8.92 49.7 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.395 1.059 . . . . 0.0 109.29 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.501 ' NH1' HD22 ' A' ' 9' ' ' LEU . 1.8 mpt_? -86.43 -38.92 16.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 110.285 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.62 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -70.89 -31.25 67.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.819 HG23 ' O ' ' A' ' 11' ' ' VAL . 3.2 t -71.4 -23.32 22.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.541 1.15 . . . . 0.0 109.306 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 19.1 ttm-85 -85.21 -18.62 33.5 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.423 1.077 . . . . 0.0 110.282 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.2 mttp -89.22 -23.11 22.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.323 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -76.97 -37.84 54.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.97 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.158 . . . . 0.0 110.326 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.533 ' NH2' ' CZ ' ' A' ' 10' ' ' PHE . 14.1 ptm180 . . . . . 0 N--CA 1.454 -0.231 0 N-CA-C 110.297 -0.261 . . . . 0.0 110.297 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -56.04 -54.26 47.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 1.104 . . . . 0.0 109.316 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 88.6 t -55.7 -25.94 19.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.424 1.077 . . . . 0.0 109.287 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.9 mt -77.93 -28.2 49.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.238 -179.939 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.533 ' CZ ' ' NH2' ' A' ' 6' ' ' ARG . 2.8 m-85 -80.85 -21.41 40.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.999 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.708 ' O ' HG23 ' A' ' 15' ' ' VAL . 86.6 t -73.81 -40.04 52.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.268 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 26.4 tptt -67.18 -36.21 81.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.457 1.098 . . . . 0.0 109.346 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 11.6 mmt180 -82.81 -4.92 58.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 110.349 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.541 ' O ' ' CD1' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -90.05 -30.82 17.47 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 0.0 110.981 179.962 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.708 HG23 ' O ' ' A' ' 11' ' ' VAL . 1.7 t -90.08 -21.17 6.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.47 -23.23 29.98 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 0.0 110.303 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.8 tptp -89.21 -23.09 22.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.522 1.139 . . . . 0.0 109.308 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 4.6 tpt -80.48 -30.46 37.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.097 . . . . 0.0 111.01 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.308 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.24 -0.281 . . . . 0.0 110.24 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.789 HD22 ' C ' ' A' ' 7' ' ' LEU . 0.0 OUTLIER -80.11 -14.82 58.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.503 HG23 HD13 ' A' ' 7' ' ' LEU . 56.8 t -87.1 -24.03 6.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.488 1.117 . . . . 0.0 109.337 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.9 mt -80.04 -31.32 39.52 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.492 1.12 . . . . 0.0 109.286 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -77.7 -21.27 52.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.156 . . . . 0.0 111.026 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.715 ' O ' HG23 ' A' ' 15' ' ' VAL . 15.3 t -73.99 -40.99 52.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.591 1.182 . . . . 0.0 109.332 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.79 -34.97 78.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.319 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.9 mmt85 -83.9 -5.05 59.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 0.0 110.306 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.561 ' O ' ' CD1' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -90.78 -29.23 17.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 110.974 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.715 HG23 ' O ' ' A' ' 11' ' ' VAL . 1.9 t -93.75 -21.92 5.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.445 1.09 . . . . 0.0 109.268 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -90.35 -20.92 22.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 110.328 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.14 -23.62 26.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.54 -41.72 62.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 111.052 179.94 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.7 mpt_? . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 110.283 179.988 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.332 -0.247 . . . . 0.0 110.332 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -47.88 -51.65 22.28 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.489 1.118 . . . . 0.0 109.357 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 92.3 t -56.11 -38.25 52.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.277 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.434 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 1.1 mt -69.79 -27.62 65.05 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.532 1.145 . . . . 0.0 109.305 179.942 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -76.72 -23.97 53.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 111.016 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.822 ' O ' HG23 ' A' ' 15' ' ' VAL . 3.4 t -73.53 -46.0 49.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.554 1.158 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 10.7 tptt -68.86 -10.27 56.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.285 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.434 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.0 OUTLIER -84.43 -39.18 19.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 110.332 179.918 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.624 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -71.77 -29.9 64.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 110.982 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.822 HG23 ' O ' ' A' ' 11' ' ' VAL . 3.7 t -74.11 -23.69 18.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.283 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.13 -20.41 24.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.569 1.168 . . . . 0.0 110.284 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.42 -22.98 32.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.145 . . . . 0.0 109.288 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -79.82 -46.81 16.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 110.987 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 110.319 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.5 mpp_? . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.346 -0.242 . . . . 0.0 110.346 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -54.02 -41.19 67.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.498 ' O ' HG12 ' A' ' 11' ' ' VAL . 92.6 t -58.51 -61.7 1.28 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.546 1.154 . . . . 0.0 109.253 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.4 mt -52.56 -21.54 3.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 109.285 -179.945 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -85.89 -22.41 27.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.963 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.702 ' O ' HG23 ' A' ' 15' ' ' VAL . 0.3 OUTLIER -73.91 -37.97 49.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 109.257 -179.963 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.5 -37.99 80.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.431 1.082 . . . . 0.0 109.338 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 9.9 mmt180 -81.64 -4.25 55.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.344 179.915 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.551 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -90.04 -31.55 17.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.44 1.087 . . . . 0.0 111.061 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.702 HG23 ' O ' ' A' ' 11' ' ' VAL . 1.8 t -89.48 -21.56 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.8 tpp85 -84.24 -23.04 30.59 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.453 1.096 . . . . 0.0 110.305 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -93.71 -21.71 19.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 0.0 109.281 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -71.13 -45.45 63.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 111.011 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 110.361 179.92 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 42.9 mtp85 . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.639 ' O ' HG23 ' A' ' 11' ' ' VAL . 0.1 OUTLIER -53.17 -39.03 63.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 79.5 t -61.28 -38.87 80.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.492 1.12 . . . . 0.0 109.251 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.505 HD22 ' NH1' ' A' ' 13' ' ' ARG . 6.0 mt -69.05 -28.12 66.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.442 1.089 . . . . 0.0 109.262 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.2 t80 -76.23 -24.21 54.57 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 111.036 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.806 ' O ' HG23 ' A' ' 15' ' ' VAL . 92.2 t -73.17 -46.11 51.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.413 1.071 . . . . 0.0 109.3 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.91 -10.54 54.08 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.114 . . . . 0.0 109.335 179.929 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.505 ' NH1' HD22 ' A' ' 9' ' ' LEU . 0.6 OUTLIER -86.51 -36.63 18.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.425 1.078 . . . . 0.0 110.313 179.964 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.621 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -72.36 -29.74 64.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 111.04 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.806 HG23 ' O ' ' A' ' 11' ' ' VAL . 3.0 t -74.77 -23.28 17.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.4 mmm180 -83.86 -22.19 31.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.33 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.73 -19.7 25.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.268 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.56 -44.4 62.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.441 1.088 . . . . 0.0 110.993 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.446 1.091 . . . . 0.0 110.335 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.1 mtp180 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.2 mp -96.88 -61.93 1.33 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 0.0 109.28 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 95.1 t -55.39 -26.87 19.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.14 . . . . 0.0 109.314 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.41 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 8.0 mt -78.85 -23.47 44.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.353 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 55.0 t80 -85.0 -21.45 29.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.617 1.198 . . . . 0.0 110.985 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.506 ' O ' HG13 ' A' ' 15' ' ' VAL . 21.6 t -78.77 -30.98 15.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -83.62 0.17 47.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 109.291 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.41 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.1 OUTLIER -93.47 -48.98 6.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 110.256 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.609 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -63.03 -31.04 72.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.432 1.082 . . . . 0.0 110.983 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.579 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 32.6 m -70.23 -53.91 21.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.534 ' N ' HG23 ' A' ' 15' ' ' VAL . 0.6 OUTLIER -59.09 -22.15 60.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 110.261 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 12.9 tmtt? -86.57 -22.36 26.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 109.33 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -80.62 -43.69 20.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.11 . . . . 0.0 111.019 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.327 -0.396 0 O-C-N 124.476 1.11 . . . . 0.0 110.353 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 22.3 ptt-85 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.269 -0.271 . . . . 0.0 110.269 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.783 ' O ' HG23 ' A' ' 11' ' ' VAL . 0.2 OUTLIER -62.19 -45.86 91.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.448 1.093 . . . . 0.0 109.228 -179.937 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 75.9 t -65.66 -43.89 93.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.316 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.438 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 3.5 mt -63.58 -25.22 68.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 82.9 t80 -84.48 -21.64 30.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.565 1.166 . . . . 0.0 111.014 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.783 HG23 ' O ' ' A' ' 7' ' ' LEU . 78.1 t -76.38 -30.71 19.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 109.325 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.5 tptt -83.81 0.34 47.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.299 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.646 HH11 HH21 ' A' ' 16' ' ' ARG . 0.0 OUTLIER -93.77 -49.0 6.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.439 1.087 . . . . 0.0 110.243 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.607 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -63.21 -30.67 71.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 111.0 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.586 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 31.6 m -70.86 -54.02 19.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.464 1.103 . . . . 0.0 109.254 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.646 HH21 HH11 ' A' ' 13' ' ' ARG . 2.0 mtm105 -61.07 -20.31 62.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.27 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 13.0 tmtt? -88.42 -23.11 23.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 109.279 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -71.18 -54.53 10.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 110.958 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.399 1.062 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.0 ptt180 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.322 -0.251 . . . . 0.0 110.322 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -105.0 -53.19 2.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.257 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 52.9 t -61.74 -31.59 51.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.447 1.092 . . . . 0.0 109.306 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.1 mt -77.48 -23.1 50.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.265 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 31.3 t80 -84.64 -20.74 30.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 110.992 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.419 ' O ' ' CD2' ' A' ' 14' ' ' TYR . 3.8 t -77.89 -36.15 21.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.288 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.402 ' C ' HG22 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -78.56 -1.55 34.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.554 1.159 . . . . 0.0 109.345 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -92.01 -47.26 7.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.36 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.605 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.88 -33.29 74.98 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.47 1.106 . . . . 0.0 110.941 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.578 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 33.8 m -67.14 -53.58 32.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.123 . . . . 0.0 109.273 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.522 ' N ' HG23 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -65.19 -21.75 66.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 110.278 -179.952 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -88.93 -19.19 26.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -69.71 -53.93 16.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 111.023 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.283 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.6 mtt180 . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.5 ' O ' HG23 ' A' ' 11' ' ' VAL . 0.4 OUTLIER -71.5 -49.37 41.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.4 1.062 . . . . 0.0 109.255 -179.968 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 85.2 t -54.63 -33.34 27.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.433 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 6.6 mt -72.31 -25.36 61.54 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.503 1.127 . . . . 0.0 109.33 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.4 m-85 -83.59 -21.53 32.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.112 . . . . 0.0 111.023 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.523 ' O ' HG13 ' A' ' 15' ' ' VAL . 62.4 t -78.33 -30.21 15.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.29 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.402 ' C ' HG22 ' A' ' 15' ' ' VAL . 1.8 mptp? -83.95 -0.0 49.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.16 . . . . 0.0 109.347 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.433 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 3.5 mpt_? -93.44 -49.15 6.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.522 1.139 . . . . 0.0 110.324 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.607 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.94 -30.78 71.82 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.489 1.118 . . . . 0.0 111.045 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.569 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 32.2 m -70.24 -53.92 20.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.537 ' N ' HG23 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -63.51 -21.83 66.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 110.291 179.964 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 7.8 mmmt -83.41 -19.35 36.15 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 109.244 -179.938 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 4.1 ttp -78.06 -48.14 16.76 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.473 1.108 . . . . 0.0 110.958 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.2 mpt_? . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.541 1.151 . . . . 0.0 110.264 -179.956 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.287 -0.264 . . . . 0.0 110.287 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -45.02 -45.29 10.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 109.332 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 59.1 t -60.39 -49.4 84.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.319 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.428 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 2.2 mt -61.29 -25.02 66.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.339 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -82.44 -21.82 35.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.454 1.096 . . . . 0.0 110.994 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.415 ' O ' HG13 ' A' ' 15' ' ' VAL . 6.9 t -76.58 -35.25 25.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.56 1.162 . . . . 0.0 109.303 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.4 ' C ' HG22 ' A' ' 15' ' ' VAL . 0.2 OUTLIER -79.38 -1.51 37.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.28 -179.94 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.428 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.7 OUTLIER -92.16 -47.5 7.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.16 . . . . 0.0 110.239 -179.982 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.605 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.92 -32.81 74.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 111.049 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.578 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 33.8 m -67.87 -53.48 30.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.517 ' N ' HG23 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -60.91 -21.63 63.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.56 1.163 . . . . 0.0 110.293 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.92 -21.18 31.96 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.521 1.138 . . . . 0.0 109.268 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -83.14 -45.44 13.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 0.0 110.976 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 110.267 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.186 -0.301 . . . . 0.0 110.186 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.2 tt -98.15 -58.37 1.99 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.432 1.082 . . . . 0.0 109.345 179.917 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 61.9 t -59.57 -16.87 11.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 0.0 109.279 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.434 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 5.0 mt -87.41 -25.57 23.73 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 179.936 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 23.7 t80 -86.5 -20.16 28.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 110.99 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.497 ' O ' HG13 ' A' ' 15' ' ' VAL . 0.5 OUTLIER -80.49 -25.77 11.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.155 . . . . 0.0 109.326 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.406 ' C ' HG22 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -87.31 -1.95 58.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 -179.993 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.434 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 2.7 mpt_? -92.39 -47.63 7.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 0.0 110.258 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.605 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.85 -32.2 73.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.546 1.154 . . . . 0.0 111.064 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.549 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 33.3 m -68.42 -53.89 25.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.282 179.94 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.534 ' N ' HG23 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -61.96 -21.71 65.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.289 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.67 -22.3 34.65 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.0 -43.25 22.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.098 . . . . 0.0 110.992 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 4.6 mtt85 . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.477 1.111 . . . . 0.0 110.242 -179.957 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -90.7 -54.06 4.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.156 . . . . 0.0 109.307 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 53.5 t -60.64 -18.33 16.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.566 1.166 . . . . 0.0 109.323 179.944 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.5 mt -87.49 -22.86 24.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 109.346 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 49.8 t80 -84.58 -21.96 30.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 111.033 179.925 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.62 ' O ' HG13 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -80.92 -29.68 11.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 0.0 109.293 -179.973 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -85.06 2.27 44.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.429 1.081 . . . . 0.0 109.257 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.27 -49.09 5.35 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 0.0 110.329 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.607 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -64.92 -27.0 68.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.391 1.057 . . . . 0.0 110.963 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.62 HG13 ' O ' ' A' ' 11' ' ' VAL . 29.6 m -72.99 -53.89 17.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 109.269 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.536 ' N ' HG23 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -58.36 -21.93 51.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 110.252 -179.937 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.62 -22.82 27.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 109.328 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -89.26 -52.66 4.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.469 1.106 . . . . 0.0 110.938 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 110.287 -179.946 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.26 -0.274 . . . . 0.0 110.26 . . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.53 -48.57 68.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.288 -179.997 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.498 ' HA ' HG12 ' A' ' 11' ' ' VAL . 59.0 t -61.06 -34.74 61.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.565 1.166 . . . . 0.0 109.27 -179.955 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.5 mt -71.27 -19.33 62.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 109.331 179.997 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -93.15 -19.98 20.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 110.964 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.498 HG12 ' HA ' ' A' ' 8' ' ' VAL . 0.9 OUTLIER -97.81 -1.29 10.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.458 1.099 . . . . 0.0 109.345 179.941 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -109.08 -13.17 14.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 0.0 109.349 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -101.09 -15.21 17.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.278 -179.964 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 1.018 ' CE1' HG13 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -92.55 -18.33 23.27 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.548 1.155 . . . . 0.0 110.987 -179.978 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 1.018 HG13 ' CE1' ' A' ' 14' ' ' TYR . 2.4 m -84.38 -40.09 15.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.322 -179.964 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.47 -22.51 60.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 110.267 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.486 ' CD ' ' HA ' ' A' ' 14' ' ' TYR . 0.3 OUTLIER -77.82 -25.5 48.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.46 1.1 . . . . 0.0 109.287 -179.925 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 1.1 ttp -76.68 -50.37 13.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 110.931 -179.984 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.147 . . . . 0.0 110.351 -179.993 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.9 mtt180 . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.337 -0.245 . . . . 0.0 110.337 . . . . . . . . . 0 0 . 1 . 022 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.1 mp -50.93 -52.31 43.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.999 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.67 ' O ' HG12 ' A' ' 11' ' ' VAL . 93.0 t -55.31 -37.35 43.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.59 1.181 . . . . 0.0 109.315 -179.985 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.437 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 0.8 OUTLIER -75.13 -23.52 57.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.093 . . . . 0.0 109.311 179.969 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -87.18 -21.64 25.79 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.979 -179.998 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.67 HG12 ' O ' ' A' ' 8' ' ' VAL . 0.6 OUTLIER -78.06 -27.3 14.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.261 179.995 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.21 -0.84 56.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.448 1.092 . . . . 0.0 109.327 179.966 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.437 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 3.5 mpt_? -93.18 -48.38 6.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.303 -179.987 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.608 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.98 -31.35 72.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 111.063 179.942 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.565 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 32.7 m -69.83 -53.8 22.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.517 1.135 . . . . 0.0 109.358 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.532 ' N ' HG23 ' A' ' 15' ' ' VAL . 3.0 ttp180 -58.62 -21.01 52.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.265 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.1 tttt -87.6 -21.66 25.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.267 -179.987 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 34.7 mmm -77.79 -47.64 18.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 110.961 -179.974 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 110.339 -179.975 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.6 mm? -46.43 -51.97 14.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.29 179.972 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 70.8 t -52.48 -42.2 38.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.428 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 5.0 mt -65.95 -24.89 66.9 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 109.27 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 11.2 t80 -83.09 -21.59 33.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 110.942 -179.974 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.545 ' O ' HG13 ' A' ' 15' ' ' VAL . 40.5 t -77.02 -34.09 21.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.551 1.157 . . . . 0.0 109.317 179.996 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.423 ' C ' HG22 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -80.4 0.63 32.43 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.564 1.165 . . . . 0.0 109.291 179.986 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.428 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.3 OUTLIER -95.21 -47.49 6.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 -179.975 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.612 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -64.34 -28.69 69.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 111.027 179.99 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.545 HG13 ' O ' ' A' ' 11' ' ' VAL . 33.0 m -69.51 -53.69 23.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 179.969 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.524 ' N ' HG23 ' A' ' 15' ' ' VAL . 2.0 ttt85 -63.17 -21.77 66.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 0.0 110.275 179.962 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.39 -22.83 40.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 2.0 ttm -77.69 -55.76 5.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.541 1.151 . . . . 0.0 110.943 -179.989 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.6 mmt-85 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.108 . . . . 0.0 110.391 179.92 . . . . . . . . 0 0 . 1 . 024 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 3.9 mtp180 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.286 -0.264 . . . . 0.0 110.286 . . . . . . . . . 0 0 . 1 . 024 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.504 ' O ' HG23 ' A' ' 11' ' ' VAL . 0.8 OUTLIER -49.86 -47.26 51.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 -179.997 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 62.0 t -56.99 -35.5 47.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 0.0 109.288 179.964 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.508 HD22 ' NH1' ' A' ' 13' ' ' ARG . 3.4 mt -72.67 -26.33 61.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.257 -179.917 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -80.22 -21.87 42.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.981 179.948 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.504 HG23 ' O ' ' A' ' 7' ' ' LEU . 81.9 t -74.84 -42.3 46.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 109.307 -179.98 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.2 tptt -69.66 -7.88 42.85 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 109.307 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.508 ' NH1' HD22 ' A' ' 9' ' ' LEU . 0.4 OUTLIER -91.84 -38.26 12.44 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.439 1.087 . . . . 0.0 110.338 -179.99 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.629 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -67.35 -30.72 70.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 0.0 110.948 -179.955 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.527 HG23 ' N ' ' A' ' 16' ' ' ARG . 33.5 m -69.61 -54.12 21.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.527 ' N ' HG23 ' A' ' 15' ' ' VAL . 13.3 ttm180 -64.89 -22.22 66.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 1.152 . . . . 0.0 110.285 -179.994 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -82.71 -23.16 34.2 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.43 -47.08 44.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 111.035 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 3.4 mpt_? . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 110.317 179.986 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 110.046 -0.353 . . . . 0.0 110.046 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 5.7 tp -85.28 62.81 7.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 109.262 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 54.82 177.54 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.118 . . . . 0.0 109.299 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 134.45 70.92 0.08 OUTLIER Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.546 1.154 . . . . 0.0 111.034 -179.925 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER 52.51 -179.86 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 0.737 . . . . 0.0 111.005 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.7 ttm180 -101.88 -21.75 14.48 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.482 1.113 . . . . 0.0 110.29 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -56.97 -45.05 83.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.569 1.168 . . . . 0.0 109.368 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 70.4 t -63.78 -17.15 19.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.584 1.178 . . . . 0.0 109.271 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.81 HD22 ' NH2' ' A' ' 13' ' ' ARG . 17.5 mt -91.15 -24.16 20.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.315 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -79.32 -22.11 45.0 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 110.94 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.777 ' O ' HG23 ' A' ' 15' ' ' VAL . 0.7 OUTLIER -79.06 -43.53 24.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.408 ' N ' ' CG1' ' A' ' 11' ' ' VAL . 0.0 OUTLIER -76.52 -2.53 32.75 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.81 ' NH2' HD22 ' A' ' 9' ' ' LEU . 0.0 OUTLIER -86.4 -43.44 12.82 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.457 1.098 . . . . 0.0 110.31 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.821 ' CZ ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -79.68 -22.54 43.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.457 1.098 . . . . 0.0 111.055 179.943 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.821 HG22 ' CZ ' ' A' ' 14' ' ' TYR . 21.7 t -87.95 -24.16 6.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 10.5 ttt-85 -85.93 -22.28 27.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 110.239 -179.948 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.6 tptt -85.32 -21.52 28.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.098 . . . . 0.0 109.305 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -72.32 -50.25 28.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 111.005 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -45.28 -51.11 11.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.254 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.43 104.35 4.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.51 114.25 6.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 0.0 109.366 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 14.4 mtpt -57.27 -105.16 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 109.321 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.279 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' SER . . . . . 0.414 ' C ' HD22 ' A' ' 2' ' ' LEU . 58.0 m . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 110.011 -0.366 . . . . 0.0 110.011 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.414 HD22 ' C ' ' A' ' 1' ' ' SER . 4.4 mm? -120.92 64.85 0.86 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.52 1.138 . . . . 0.0 109.268 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -149.98 -62.8 0.21 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -157.07 65.05 0.31 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.53 1.144 . . . . 0.0 111.011 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.5 t80 -72.77 163.72 27.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 0.737 . . . . 0.0 111.012 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 4.1 ttt-85 -53.75 -19.83 4.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 110.3 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.498 ' O ' HG23 ' A' ' 11' ' ' VAL . 1.1 mt -48.88 -57.3 6.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.578 1.174 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 77.9 t -48.91 -52.74 9.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.376 1.048 . . . . 0.0 109.357 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.687 HD22 ' NH1' ' A' ' 13' ' ' ARG . 4.1 mt -61.04 -26.56 67.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.1 t80 -77.03 -23.55 52.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 110.977 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.817 ' O ' HG23 ' A' ' 15' ' ' VAL . 88.3 t -75.02 -45.23 43.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 109.323 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.471 ' O ' ' CB ' ' A' ' 16' ' ' ARG . 0.0 OUTLIER -72.54 -10.94 60.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 109.345 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.687 ' NH1' HD22 ' A' ' 9' ' ' LEU . 0.7 OUTLIER -76.17 -45.54 32.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 110.231 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.813 ' CZ ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -78.91 -22.55 45.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.55 1.156 . . . . 0.0 111.001 -179.973 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.817 HG23 ' O ' ' A' ' 11' ' ' VAL . 21.6 t -87.9 -24.06 6.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 109.37 179.899 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.471 ' CB ' ' O ' ' A' ' 12' ' ' LYS . 7.3 ttm180 -87.17 -22.3 25.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 110.332 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.642 ' O ' HD12 ' A' ' 21' ' ' LEU . 0.8 OUTLIER -89.93 -20.71 23.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 3.6 ttt -70.59 -42.51 70.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.428 1.08 . . . . 0.0 110.949 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -58.72 -60.5 3.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.095 . . . . 0.0 110.269 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -175.5 142.2 0.56 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.751 HD13 ' N ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -117.22 -177.5 3.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.273 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.3 mttt -146.85 176.52 9.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.466 1.104 . . . . 0.0 109.363 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.414 HD22 ' HA ' ' A' ' 23' ' ' LEU . 2.4 tm? . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 36.6 m . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.002 -0.37 . . . . 0.0 110.002 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.435 HD12 ' N ' ' A' ' 3' ' ' LYS . 0.6 OUTLIER -147.75 -67.02 0.25 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.435 ' N ' HD12 ' A' ' 2' ' ' LEU . 9.0 ttpp -179.93 130.1 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 109.288 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 179.86 39.76 0.07 OUTLIER Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.584 1.178 . . . . 0.0 110.976 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.492 ' O ' ' CB ' ' A' ' 6' ' ' ARG . 0.4 OUTLIER 68.66 -61.39 0.41 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 0.772 . . . . 0.0 111.016 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.492 ' CB ' ' O ' ' A' ' 5' ' ' PHE . 0.1 OUTLIER 159.39 -26.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.249 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.1 tp -54.57 -49.41 70.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 59.7 t -61.25 -18.6 18.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.433 1.083 . . . . 0.0 109.286 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.2 mt -90.21 -23.98 21.12 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.538 1.149 . . . . 0.0 109.244 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -80.28 -22.84 41.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 110.98 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.726 ' O ' HG23 ' A' ' 15' ' ' VAL . 0.7 OUTLIER -76.55 -44.76 34.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.455 1.097 . . . . 0.0 109.297 -179.936 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.426 ' N ' ' CG1' ' A' ' 11' ' ' VAL . 0.4 OUTLIER -70.53 -7.54 44.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.558 1.161 . . . . 0.0 109.306 179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -98.27 -23.1 15.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.619 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -80.13 -29.37 38.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 110.981 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.726 HG23 ' O ' ' A' ' 11' ' ' VAL . 2.1 t -75.74 -22.55 16.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.286 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -78.53 -22.21 47.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 0.0 110.262 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.13 -23.16 19.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.317 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -67.27 -39.92 86.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.555 1.16 . . . . 0.0 110.996 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.79 60.79 0.96 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.463 1.102 . . . . 0.0 110.336 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.8 tttt 68.36 -82.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.347 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 41.09 81.53 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.554 1.159 . . . . 0.0 109.267 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -126.78 156.98 40.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.6 1.188 . . . . 0.0 109.285 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.292 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 110.024 -0.361 . . . . 0.0 110.024 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -42.77 162.35 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.529 1.143 . . . . 0.0 109.243 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -98.19 52.07 1.04 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 0.0 109.374 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -125.83 -91.55 0.84 Allowed Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.511 1.132 . . . . 0.0 110.982 -179.916 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.476 ' O ' ' CB ' ' A' ' 6' ' ' ARG . 0.9 OUTLIER 178.56 -48.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 0.791 . . . . 0.0 111.014 -179.976 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.476 ' CB ' ' O ' ' A' ' 5' ' ' PHE . 0.0 OUTLIER 159.36 -26.19 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.438 1.086 . . . . 0.0 110.25 179.951 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.5 tp -57.87 -45.0 87.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.266 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 63.3 t -54.55 -34.01 28.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.12 . . . . 0.0 109.341 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.5 mt -75.4 -24.03 57.13 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 109.329 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.9 t80 -79.44 -23.05 43.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 111.014 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.736 ' O ' HG23 ' A' ' 15' ' ' VAL . 74.2 t -76.17 -44.85 36.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.443 1.089 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.33 -7.7 44.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -98.13 -23.25 15.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.334 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.608 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -79.88 -29.23 39.93 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.139 . . . . 0.0 111.014 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.736 HG23 ' O ' ' A' ' 11' ' ' VAL . 2.1 t -76.06 -22.22 15.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 109.335 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.66 -21.17 19.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 110.307 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.447 ' CD ' ' HA ' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -84.2 -22.03 31.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.125 . . . . 0.0 109.318 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.27 -51.65 14.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.399 1.062 . . . . 0.0 110.979 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -58.46 -56.71 18.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.117 . . . . 0.0 110.279 -179.919 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 71.29 80.15 0.16 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.31 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.71 HD22 ' C ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -139.99 148.66 42.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.125 . . . . 0.0 109.263 179.978 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -122.82 122.93 39.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 0.0 109.281 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 11.7 mt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 109.28 179.98 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 13.6 m . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.98 -0.378 . . . . 0.0 109.98 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.421 HD11 ' HD1' ' A' ' 5' ' ' PHE . 2.1 pp -163.55 149.5 11.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 109.346 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.39 69.39 6.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.41 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -137.4 -68.08 0.05 OUTLIER Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.477 1.111 . . . . 0.0 110.974 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.421 ' HD1' HD11 ' A' ' 2' ' ' LEU . 86.3 m-85 -80.06 98.12 7.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 0.753 . . . . 0.0 110.977 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -108.9 -21.85 12.46 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.473 1.108 . . . . 0.0 110.271 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.451 ' O ' ' N ' ' A' ' 10' ' ' PHE . 1.2 mm? -54.24 -57.14 12.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.123 . . . . 0.0 109.317 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER -49.33 -40.28 13.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.354 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.5 mt -71.17 -27.59 63.64 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.451 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.9 t80 -76.88 -22.37 53.57 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.559 1.162 . . . . 0.0 111.002 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.482 ' O ' HG23 ' A' ' 15' ' ' VAL . 14.2 t -75.86 -45.25 37.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.04 -8.72 51.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.574 1.171 . . . . 0.0 109.244 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 4.8 mpt_? -98.73 -20.62 16.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.427 1.08 . . . . 0.0 110.256 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.62 ' CE2' HG22 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -82.48 -27.62 31.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 111.015 179.927 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.62 HG22 ' CE2' ' A' ' 14' ' ' TYR . 12.0 t -86.28 -23.95 6.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.514 1.134 . . . . 0.0 109.261 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -83.4 -22.17 32.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.323 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -85.46 -23.24 27.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 109.233 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -78.17 -47.31 18.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 111.062 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.8 mpt_? -102.04 81.12 2.07 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.488 1.117 . . . . 0.0 110.313 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.66 -64.51 0.35 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.528 1.142 . . . . 0.0 109.34 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.2 tp -90.34 98.41 11.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.49 -20.97 22.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 10.2 t . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.982 -0.377 . . . . 0.0 109.982 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -126.24 -65.29 0.99 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.305 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 12.3 pttt -144.08 173.9 11.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.323 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -159.48 -79.72 0.03 OUTLIER Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.603 1.189 . . . . 0.0 110.989 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.486 ' O ' ' CB ' ' A' ' 6' ' ' ARG . 2.9 t80 -171.5 -42.33 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.536 0.786 . . . . 0.0 111.012 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.486 ' CB ' ' O ' ' A' ' 5' ' ' PHE . 9.8 mtp180 159.33 -26.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.133 . . . . 0.0 110.314 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.438 ' O ' HG23 ' A' ' 11' ' ' VAL . 2.8 mm? -57.48 -39.48 76.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 90.8 t -60.22 -29.47 44.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 0.0 109.276 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.438 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 2.6 mt -78.75 -25.05 44.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 17.3 t80 -79.13 -22.99 44.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.129 . . . . 0.0 111.012 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.728 ' O ' HG23 ' A' ' 15' ' ' VAL . 84.5 t -75.39 -45.33 40.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 109.357 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.14 -8.96 50.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 109.257 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.438 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.2 OUTLIER -97.27 -23.27 16.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.137 . . . . 0.0 110.34 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.611 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -79.76 -28.66 40.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.414 1.071 . . . . 0.0 110.936 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.728 HG23 ' O ' ' A' ' 11' ' ' VAL . 2.0 t -77.0 -22.36 14.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.098 . . . . 0.0 109.294 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.34 -21.99 41.9 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.539 1.149 . . . . 0.0 110.3 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 3.4 mttt -90.38 -22.99 21.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.229 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -70.36 -43.86 69.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.574 1.172 . . . . 0.0 110.973 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.53 -54.03 7.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 110.293 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.81 175.04 2.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.427 1.079 . . . . 0.0 109.246 -179.93 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.8 mt -124.91 134.3 52.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.114 . . . . 0.0 109.301 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 5.5 tptm -40.65 105.96 0.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.288 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.449 1.093 . . . . 0.0 109.333 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 27.9 m . . . . . 0 N--CA 1.452 -0.367 0 N-CA-C 110.049 -0.352 . . . . 0.0 110.049 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.603 ' N ' HD23 ' A' ' 2' ' ' LEU . 1.1 pt? -164.74 86.25 0.43 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.102 . . . . 0.0 109.251 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 2.7 ttmt 63.13 134.85 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.484 1.115 . . . . 0.0 109.328 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 149.44 -58.59 0.45 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.545 1.153 . . . . 0.0 110.984 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.2 t80 55.7 56.24 6.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 0.774 . . . . 0.0 110.962 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.408 ' O ' ' N ' ' A' ' 10' ' ' PHE . 14.4 ptp180 -107.18 -19.89 13.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 110.317 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.449 ' O ' HG23 ' A' ' 11' ' ' VAL . 1.4 mm? -55.63 -56.39 20.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 109.345 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 55.4 t -57.43 -33.71 44.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.56 1.163 . . . . 0.0 109.355 179.933 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.531 HD22 ' NH1' ' A' ' 13' ' ' ARG . 6.3 mt -74.77 -25.0 58.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 109.306 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.408 ' N ' ' O ' ' A' ' 6' ' ' ARG . 0.7 OUTLIER -78.71 -24.14 45.11 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.469 1.106 . . . . 0.0 110.994 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.809 ' O ' HG23 ' A' ' 15' ' ' VAL . 85.6 t -74.29 -45.48 46.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.93 -8.01 45.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.531 ' NH1' HD22 ' A' ' 9' ' ' LEU . 0.0 OUTLIER -88.02 -37.28 16.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.338 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.621 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -72.13 -31.18 65.77 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.423 1.077 . . . . 0.0 110.976 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.809 HG23 ' O ' ' A' ' 11' ' ' VAL . 3.1 t -71.51 -23.54 22.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 109.31 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 10.8 tpt180 -86.24 -18.86 30.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.316 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.54 -19.27 23.96 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.477 1.11 . . . . 0.0 109.269 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.84 -44.4 49.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 111.001 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -75.24 -43.52 51.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.534 1.146 . . . . 0.0 110.308 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.0 101.24 11.02 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 109.292 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -105.74 -61.05 1.55 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 0.0 109.342 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -164.65 75.14 0.28 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.46 1.1 . . . . 0.0 109.261 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.438 1.086 . . . . 0.0 109.289 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 68.8 p . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.05 -0.352 . . . . 0.0 110.05 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 74.02 96.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.346 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 1.1 tttt -127.62 59.78 1.44 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.356 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -91.24 -82.28 1.42 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.479 1.112 . . . . 0.0 110.964 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -87.19 169.14 12.61 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.528 0.781 . . . . 0.0 110.935 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 15.6 ptt180 -107.4 27.44 9.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.278 179.95 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 mp -92.83 -47.35 7.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.424 1.077 . . . . 0.0 109.326 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 69.3 t -58.99 -30.59 43.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 109.248 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.501 HD22 ' NH1' ' A' ' 13' ' ' ARG . 4.7 mt -76.67 -26.12 54.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.568 1.167 . . . . 0.0 109.333 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 28.8 t80 -77.84 -24.41 48.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.615 1.197 . . . . 0.0 111.047 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.819 ' O ' HG23 ' A' ' 15' ' ' VAL . 70.3 t -73.43 -45.92 50.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.6 tptp -69.09 -8.92 49.7 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.395 1.059 . . . . 0.0 109.29 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.501 ' NH1' HD22 ' A' ' 9' ' ' LEU . 1.8 mpt_? -86.43 -38.92 16.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 110.285 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.62 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -70.89 -31.25 67.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.819 HG23 ' O ' ' A' ' 11' ' ' VAL . 3.2 t -71.4 -23.32 22.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.541 1.15 . . . . 0.0 109.306 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 19.1 ttm-85 -85.21 -18.62 33.5 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.423 1.077 . . . . 0.0 110.282 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.2 mttp -89.22 -23.11 22.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.323 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -76.97 -37.84 54.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.97 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -70.08 -49.09 54.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.158 . . . . 0.0 110.326 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -40.9 -56.28 2.27 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.476 1.11 . . . . 0.0 109.237 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -87.44 -174.24 4.73 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.548 1.155 . . . . 0.0 109.254 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -90.26 -105.51 0.09 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.335 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 110.059 -0.349 . . . . 0.0 110.059 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -176.47 86.32 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.274 -179.921 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.61 112.43 0.5 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.159 . . . . 0.0 109.303 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 153.77 89.01 0.07 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.477 1.111 . . . . 0.0 110.975 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER 58.05 113.53 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 0.755 . . . . 0.0 110.969 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.533 ' NH2' ' CZ ' ' A' ' 10' ' ' PHE . 14.1 ptm180 -73.82 -21.97 59.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 110.297 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -56.04 -54.26 47.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 1.104 . . . . 0.0 109.316 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 88.6 t -55.7 -25.94 19.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.424 1.077 . . . . 0.0 109.287 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.9 mt -77.93 -28.2 49.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.238 -179.939 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.533 ' CZ ' ' NH2' ' A' ' 6' ' ' ARG . 2.8 m-85 -80.85 -21.41 40.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.999 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.708 ' O ' HG23 ' A' ' 15' ' ' VAL . 86.6 t -73.81 -40.04 52.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.268 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 26.4 tptt -67.18 -36.21 81.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.457 1.098 . . . . 0.0 109.346 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 11.6 mmt180 -82.81 -4.92 58.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 110.349 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.541 ' O ' ' CD1' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -90.05 -30.82 17.47 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 0.0 110.981 179.962 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.708 HG23 ' O ' ' A' ' 11' ' ' VAL . 1.7 t -90.08 -21.17 6.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.47 -23.23 29.98 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 0.0 110.303 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.8 tptp -89.21 -23.09 22.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.522 1.139 . . . . 0.0 109.308 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 4.6 tpt -80.48 -30.46 37.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.097 . . . . 0.0 111.01 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.4 -48.88 13.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.308 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 70.58 102.27 0.06 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.569 1.168 . . . . 0.0 109.337 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.2 pp -64.07 116.97 6.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.429 1.081 . . . . 0.0 109.324 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -85.15 98.09 10.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.328 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' SER . . . . . 0.464 ' HB3' HD23 ' A' ' 2' ' ' LEU . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.011 -0.366 . . . . 0.0 110.011 . . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.464 HD23 ' HB3' ' A' ' 1' ' ' SER . 0.5 OUTLIER -166.61 104.74 0.6 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.358 179.98 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 1.3 tttt 44.6 91.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.316 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.548 ' C ' ' CG ' ' A' ' 5' ' ' PHE . . . 139.5 -58.91 0.59 Allowed Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.471 1.107 . . . . 0.0 110.928 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.548 ' CG ' ' C ' ' A' ' 4' ' ' GLY . 6.2 p90 38.5 74.99 0.08 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 0.784 . . . . 0.0 110.954 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.474 ' CB ' ' O ' ' A' ' 5' ' ' PHE . 0.7 OUTLIER 159.65 -26.39 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 0.0 110.24 -179.995 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.789 HD22 ' C ' ' A' ' 7' ' ' LEU . 0.0 OUTLIER -80.11 -14.82 58.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.503 HG23 HD13 ' A' ' 7' ' ' LEU . 56.8 t -87.1 -24.03 6.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.488 1.117 . . . . 0.0 109.337 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.9 mt -80.04 -31.32 39.52 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.492 1.12 . . . . 0.0 109.286 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -77.7 -21.27 52.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.156 . . . . 0.0 111.026 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.715 ' O ' HG23 ' A' ' 15' ' ' VAL . 15.3 t -73.99 -40.99 52.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.591 1.182 . . . . 0.0 109.332 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.79 -34.97 78.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.319 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.9 mmt85 -83.9 -5.05 59.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 0.0 110.306 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.561 ' O ' ' CD1' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -90.78 -29.23 17.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 110.974 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.715 HG23 ' O ' ' A' ' 11' ' ' VAL . 1.9 t -93.75 -21.92 5.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.445 1.09 . . . . 0.0 109.268 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -90.35 -20.92 22.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 110.328 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.14 -23.62 26.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.54 -41.72 62.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 111.052 179.94 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.7 mpt_? -82.04 -50.54 8.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 110.283 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.26 82.36 6.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 0.0 109.299 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -40.67 118.72 0.99 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.589 1.181 . . . . 0.0 109.318 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.442 ' CG ' ' N ' ' A' ' 23' ' ' LEU . 4.5 tttm -54.94 -103.55 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.56 1.163 . . . . 0.0 109.318 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.442 ' N ' ' CG ' ' A' ' 22' ' ' LYS . 5.4 mt . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 4.6 m . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.997 -0.372 . . . . 0.0 109.997 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.41 ' O ' ' O ' ' A' ' 3' ' ' LYS . 1.0 OUTLIER -174.33 -59.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.147 . . . . 0.0 109.252 -179.972 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.505 ' CG ' ' N ' ' A' ' 4' ' ' GLY . 0.0 OUTLIER 44.37 -167.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.586 1.179 . . . . 0.0 109.338 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.505 ' N ' ' CG ' ' A' ' 3' ' ' LYS . . . 153.69 -65.27 0.34 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.542 1.152 . . . . 0.0 110.973 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -88.91 165.82 14.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.472 0.748 . . . . 0.0 111.022 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.03 -18.23 50.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.538 1.149 . . . . 0.0 110.332 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -47.88 -51.65 22.28 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.489 1.118 . . . . 0.0 109.357 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 92.3 t -56.11 -38.25 52.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.277 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.434 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 1.1 mt -69.79 -27.62 65.05 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.532 1.145 . . . . 0.0 109.305 179.942 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -76.72 -23.97 53.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 111.016 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.822 ' O ' HG23 ' A' ' 15' ' ' VAL . 3.4 t -73.53 -46.0 49.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.554 1.158 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 10.7 tptt -68.86 -10.27 56.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.285 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.434 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.0 OUTLIER -84.43 -39.18 19.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 110.332 179.918 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.624 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -71.77 -29.9 64.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 110.982 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.822 HG23 ' O ' ' A' ' 11' ' ' VAL . 3.7 t -74.11 -23.69 18.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.283 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.13 -20.41 24.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.569 1.168 . . . . 0.0 110.284 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.42 -22.98 32.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.145 . . . . 0.0 109.288 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -79.82 -46.81 16.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 110.987 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.62 -48.2 34.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 110.319 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.0 mtmt -102.04 97.18 7.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 109.332 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.576 ' C ' HD12 ' A' ' 21' ' ' LEU . 3.4 pp -114.46 170.39 8.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.105 . . . . 0.0 109.331 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.9 mtpp -74.84 -103.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.561 1.163 . . . . 0.0 109.354 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.273 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' SER . . . . . 0.411 ' O ' ' N ' ' A' ' 3' ' ' LYS . 29.2 t . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 110.034 -0.358 . . . . 0.0 110.034 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -62.63 84.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.568 1.167 . . . . 0.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.411 ' N ' ' O ' ' A' ' 1' ' ' SER . 2.6 tptt -106.54 136.8 45.68 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.091 . . . . 0.0 109.351 179.945 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.439 ' O ' ' CB ' ' A' ' 5' ' ' PHE . . . 125.56 -51.13 0.84 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.406 1.066 . . . . 0.0 111.078 -179.947 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.439 ' CB ' ' O ' ' A' ' 4' ' ' GLY . 0.3 OUTLIER 71.18 -58.45 0.57 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.455 0.738 . . . . 0.0 110.995 179.926 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.5 mpp_? -73.55 -16.39 61.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.561 1.163 . . . . 0.0 110.346 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -54.02 -41.19 67.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.498 ' O ' HG12 ' A' ' 11' ' ' VAL . 92.6 t -58.51 -61.7 1.28 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.546 1.154 . . . . 0.0 109.253 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.4 mt -52.56 -21.54 3.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 109.285 -179.945 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -85.89 -22.41 27.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.963 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.702 ' O ' HG23 ' A' ' 15' ' ' VAL . 0.3 OUTLIER -73.91 -37.97 49.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 109.257 -179.963 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.5 -37.99 80.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.431 1.082 . . . . 0.0 109.338 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 9.9 mmt180 -81.64 -4.25 55.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.344 179.915 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.551 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -90.04 -31.55 17.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.44 1.087 . . . . 0.0 111.061 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.702 HG23 ' O ' ' A' ' 11' ' ' VAL . 1.8 t -89.48 -21.56 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.8 tpp85 -84.24 -23.04 30.59 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.453 1.096 . . . . 0.0 110.305 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -93.71 -21.71 19.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 0.0 109.281 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -71.13 -45.45 63.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 111.011 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.16 77.8 3.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 110.361 179.92 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.07 143.14 11.06 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.513 1.133 . . . . 0.0 109.309 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -167.89 -64.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.107 . . . . 0.0 109.246 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -140.96 134.75 30.38 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.539 1.149 . . . . 0.0 109.26 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 2.7 pp . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.558 1.161 . . . . 0.0 109.276 179.987 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 38.8 m . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 110.075 -0.343 . . . . 0.0 110.075 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.949 HD13 ' N ' ' A' ' 3' ' ' LYS . 0.0 OUTLIER -66.2 -18.86 65.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.319 179.94 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.949 ' N ' HD13 ' A' ' 2' ' ' LEU . 0.0 OUTLIER -85.06 145.04 27.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.422 1.076 . . . . 0.0 109.281 -179.963 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.449 ' O ' HG23 ' A' ' 8' ' ' VAL . . . 141.94 86.74 0.1 OUTLIER Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.529 1.143 . . . . 0.0 110.95 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -39.97 -54.18 2.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 0.793 . . . . 0.0 110.952 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 42.9 mtp85 -102.51 -22.17 14.08 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.455 1.097 . . . . 0.0 110.295 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.639 ' O ' HG23 ' A' ' 11' ' ' VAL . 0.1 OUTLIER -53.17 -39.03 63.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.449 HG23 ' O ' ' A' ' 4' ' ' GLY . 79.5 t -61.28 -38.87 80.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.492 1.12 . . . . 0.0 109.251 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.505 HD22 ' NH1' ' A' ' 13' ' ' ARG . 6.0 mt -69.05 -28.12 66.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.442 1.089 . . . . 0.0 109.262 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.2 t80 -76.23 -24.21 54.57 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 111.036 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.806 ' O ' HG23 ' A' ' 15' ' ' VAL . 92.2 t -73.17 -46.11 51.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.413 1.071 . . . . 0.0 109.3 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.91 -10.54 54.08 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.114 . . . . 0.0 109.335 179.929 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.505 ' NH1' HD22 ' A' ' 9' ' ' LEU . 0.6 OUTLIER -86.51 -36.63 18.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.425 1.078 . . . . 0.0 110.313 179.964 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.621 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -72.36 -29.74 64.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 111.04 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.806 HG23 ' O ' ' A' ' 11' ' ' VAL . 3.0 t -74.77 -23.28 17.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.4 mmm180 -83.86 -22.19 31.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.33 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.73 -19.7 25.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.268 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.56 -44.4 62.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.441 1.088 . . . . 0.0 110.993 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -65.9 -37.26 85.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.446 1.091 . . . . 0.0 110.335 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.9 mtmt 56.52 170.09 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.443 1.089 . . . . 0.0 109.317 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -65.75 101.53 0.65 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.485 1.116 . . . . 0.0 109.304 -179.914 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -44.76 -77.82 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.462 1.101 . . . . 0.0 109.332 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 13.0 mt . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.519 1.137 . . . . 0.0 109.249 -179.956 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 14.9 m . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.998 -0.371 . . . . 0.0 109.998 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 64.39 111.06 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 109.265 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 44.07 87.19 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.553 1.158 . . . . 0.0 109.235 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 136.34 66.68 0.06 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.445 1.09 . . . . 0.0 111.006 179.933 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 4.6 m-85 -96.07 110.9 23.07 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 0.76 . . . . 0.0 110.953 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.1 mtp180 -147.72 61.7 1.14 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 110.331 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.2 mp -96.88 -61.93 1.33 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 0.0 109.28 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 95.1 t -55.39 -26.87 19.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.14 . . . . 0.0 109.314 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.41 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 8.0 mt -78.85 -23.47 44.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.353 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 55.0 t80 -85.0 -21.45 29.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.617 1.198 . . . . 0.0 110.985 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.506 ' O ' HG13 ' A' ' 15' ' ' VAL . 21.6 t -78.77 -30.98 15.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -83.62 0.17 47.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 109.291 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.41 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.1 OUTLIER -93.47 -48.98 6.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 110.256 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.609 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -63.03 -31.04 72.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.432 1.082 . . . . 0.0 110.983 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.579 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 32.6 m -70.23 -53.91 21.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.534 ' N ' HG23 ' A' ' 15' ' ' VAL . 0.6 OUTLIER -59.09 -22.15 60.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 110.261 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 12.9 tmtt? -86.57 -22.36 26.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 109.33 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -80.62 -43.69 20.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.11 . . . . 0.0 111.019 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -42.38 -59.7 1.75 Allowed 'General case' 0 C--N 1.327 -0.396 0 O-C-N 124.476 1.11 . . . . 0.0 110.353 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -172.24 83.29 0.06 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.424 1.078 . . . . 0.0 109.367 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 56.77 165.66 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.526 1.141 . . . . 0.0 109.308 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.482 ' HE2' HD23 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -129.78 75.76 1.67 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.303 -179.953 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.482 HD23 ' HE2' ' A' ' 22' ' ' LYS . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.467 1.105 . . . . 0.0 109.305 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 1.4 m . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.035 -0.357 . . . . 0.0 110.035 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 52.5 tp -103.18 -61.7 1.38 Allowed 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.519 1.137 . . . . 0.0 109.321 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.89 170.91 14.99 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.565 1.166 . . . . 0.0 109.349 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 162.88 56.21 0.02 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.531 1.144 . . . . 0.0 111.01 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.405 ' O ' ' CG ' ' A' ' 6' ' ' ARG . 0.2 OUTLIER 45.08 33.37 1.06 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.49 0.759 . . . . 0.0 110.981 179.946 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.405 ' CG ' ' O ' ' A' ' 5' ' ' PHE . 22.3 ptt-85 41.09 34.86 0.33 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 110.269 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.783 ' O ' HG23 ' A' ' 11' ' ' VAL . 0.2 OUTLIER -62.19 -45.86 91.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.448 1.093 . . . . 0.0 109.228 -179.937 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 75.9 t -65.66 -43.89 93.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.316 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.438 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 3.5 mt -63.58 -25.22 68.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 82.9 t80 -84.48 -21.64 30.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.565 1.166 . . . . 0.0 111.014 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.783 HG23 ' O ' ' A' ' 7' ' ' LEU . 78.1 t -76.38 -30.71 19.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 109.325 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.5 tptt -83.81 0.34 47.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.299 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.646 HH11 HH21 ' A' ' 16' ' ' ARG . 0.0 OUTLIER -93.77 -49.0 6.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.439 1.087 . . . . 0.0 110.243 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.607 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -63.21 -30.67 71.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 111.0 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.586 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 31.6 m -70.86 -54.02 19.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.464 1.103 . . . . 0.0 109.254 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.646 HH21 HH11 ' A' ' 13' ' ' ARG . 2.0 mtm105 -61.07 -20.31 62.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.27 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 13.0 tmtt? -88.42 -23.11 23.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 109.279 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -71.18 -54.53 10.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 110.958 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.47 -48.49 76.99 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.399 1.062 . . . . 0.0 110.28 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.17 -176.07 2.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 60.46 151.44 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.442 1.089 . . . . 0.0 109.305 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 20.9 tttt -125.17 127.66 47.16 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 109.338 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.262 -179.944 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.367 0 N-CA-C 110.039 -0.356 . . . . 0.0 110.039 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.4 HD22 ' HA ' ' A' ' 2' ' ' LEU . 0.3 OUTLIER 47.21 80.21 0.05 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 109.338 179.973 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.18 97.01 9.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 109.29 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -175.63 -68.36 0.05 OUTLIER Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.435 1.085 . . . . 0.0 110.986 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 70.6 m-85 -108.76 179.13 4.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.563 0.802 . . . . 0.0 110.982 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.0 ptt180 -132.97 54.6 1.95 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.436 1.085 . . . . 0.0 110.322 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -105.0 -53.19 2.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.257 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 52.9 t -61.74 -31.59 51.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.447 1.092 . . . . 0.0 109.306 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.1 mt -77.48 -23.1 50.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.265 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 31.3 t80 -84.64 -20.74 30.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 110.992 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.419 ' O ' ' CD2' ' A' ' 14' ' ' TYR . 3.8 t -77.89 -36.15 21.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.288 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.402 ' C ' HG22 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -78.56 -1.55 34.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.554 1.159 . . . . 0.0 109.345 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -92.01 -47.26 7.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.36 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.605 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.88 -33.29 74.98 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.47 1.106 . . . . 0.0 110.941 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.578 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 33.8 m -67.14 -53.58 32.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.123 . . . . 0.0 109.273 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.522 ' N ' HG23 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -65.19 -21.75 66.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 110.278 -179.952 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -88.93 -19.19 26.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -69.71 -53.93 16.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 111.023 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -65.43 -34.81 79.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.283 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 6.4 mmtt -140.83 106.37 5.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.234 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.42 HD23 ' H ' ' A' ' 21' ' ' LEU . 0.8 OUTLIER -101.68 131.29 48.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.299 179.998 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 60.06 162.85 0.05 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 4.4 mm? . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.565 1.166 . . . . 0.0 109.293 -179.981 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' SER . . . . . 0.476 ' OG ' HG11 ' A' ' 8' ' ' VAL . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.998 -0.371 . . . . 0.0 109.998 . . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.2 tt -150.38 104.62 3.25 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 4.0 ttpm? -156.67 -67.35 0.1 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.464 1.102 . . . . 0.0 109.294 -179.954 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -157.82 -77.66 0.02 OUTLIER Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.542 1.151 . . . . 0.0 111.043 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -43.85 167.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 0.742 . . . . 0.0 110.975 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.6 mtt180 -131.87 16.3 4.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.141 . . . . 0.0 110.315 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.5 ' O ' HG23 ' A' ' 11' ' ' VAL . 0.4 OUTLIER -71.5 -49.37 41.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.4 1.062 . . . . 0.0 109.255 -179.968 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.476 HG11 ' OG ' ' A' ' 1' ' ' SER . 85.2 t -54.63 -33.34 27.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.433 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 6.6 mt -72.31 -25.36 61.54 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.503 1.127 . . . . 0.0 109.33 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.4 m-85 -83.59 -21.53 32.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.112 . . . . 0.0 111.023 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.523 ' O ' HG13 ' A' ' 15' ' ' VAL . 62.4 t -78.33 -30.21 15.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.29 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.402 ' C ' HG22 ' A' ' 15' ' ' VAL . 1.8 mptp? -83.95 -0.0 49.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.16 . . . . 0.0 109.347 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.433 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 3.5 mpt_? -93.44 -49.15 6.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.522 1.139 . . . . 0.0 110.324 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.607 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.94 -30.78 71.82 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.489 1.118 . . . . 0.0 111.045 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.569 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 32.2 m -70.24 -53.92 20.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.537 ' N ' HG23 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -63.51 -21.83 66.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 110.291 179.964 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 7.8 mmmt -83.41 -19.35 36.15 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 109.244 -179.938 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 4.1 ttp -78.06 -48.14 16.76 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.473 1.108 . . . . 0.0 110.958 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.2 mpt_? -91.77 81.05 5.24 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.541 1.151 . . . . 0.0 110.264 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.9 ttpp -149.14 -60.13 0.22 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.465 1.103 . . . . 0.0 109.262 179.926 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 12.5 mt 41.77 70.97 0.23 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 0.0 109.304 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -102.53 121.53 42.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.574 1.171 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.566 HD22 ' C ' ' A' ' 23' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 109.351 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 12.5 m . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.058 -0.349 . . . . 0.0 110.058 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.2 tt -98.18 154.17 17.95 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.575 1.172 . . . . 0.0 109.254 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -149.89 -71.34 0.19 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.262 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 177.36 -42.8 0.1 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.444 1.09 . . . . 0.0 110.979 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 10.2 m-85 -51.09 139.27 18.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 0.747 . . . . 0.0 111.005 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.94 -20.69 9.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.535 1.147 . . . . 0.0 110.287 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -45.02 -45.29 10.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 109.332 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 59.1 t -60.39 -49.4 84.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.319 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.428 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 2.2 mt -61.29 -25.02 66.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.339 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -82.44 -21.82 35.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.454 1.096 . . . . 0.0 110.994 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.415 ' O ' HG13 ' A' ' 15' ' ' VAL . 6.9 t -76.58 -35.25 25.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.56 1.162 . . . . 0.0 109.303 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.4 ' C ' HG22 ' A' ' 15' ' ' VAL . 0.2 OUTLIER -79.38 -1.51 37.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.28 -179.94 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.428 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.7 OUTLIER -92.16 -47.5 7.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.16 . . . . 0.0 110.239 -179.982 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.605 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.92 -32.81 74.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 111.049 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.578 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 33.8 m -67.87 -53.48 30.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.517 ' N ' HG23 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -60.91 -21.63 63.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.56 1.163 . . . . 0.0 110.293 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.92 -21.18 31.96 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.521 1.138 . . . . 0.0 109.268 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -83.14 -45.44 13.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 0.0 110.976 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.55 -48.71 78.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 110.267 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -179.29 168.18 1.5 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.301 179.943 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 19.9 tp -118.07 72.46 0.86 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.19 174.95 8.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 109.281 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 7.1 tp . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.434 1.084 . . . . 0.0 109.342 179.999 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 12.9 m . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.032 -0.359 . . . . 0.0 110.032 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.2 tp -157.91 172.72 17.95 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.469 1.105 . . . . 0.0 109.32 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 1.7 tttp 76.5 -72.45 0.1 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.484 1.115 . . . . 0.0 109.318 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 153.82 60.51 0.01 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.442 1.089 . . . . 0.0 111.048 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -171.54 121.4 0.5 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 0.786 . . . . 0.0 111.036 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -136.12 57.17 1.79 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.15 . . . . 0.0 110.186 -179.937 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.2 tt -98.15 -58.37 1.99 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.432 1.082 . . . . 0.0 109.345 179.917 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 61.9 t -59.57 -16.87 11.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 0.0 109.279 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.434 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 5.0 mt -87.41 -25.57 23.73 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 179.936 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 23.7 t80 -86.5 -20.16 28.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 110.99 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.497 ' O ' HG13 ' A' ' 15' ' ' VAL . 0.5 OUTLIER -80.49 -25.77 11.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.155 . . . . 0.0 109.326 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.406 ' C ' HG22 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -87.31 -1.95 58.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 -179.993 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.434 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 2.7 mpt_? -92.39 -47.63 7.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 0.0 110.258 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.605 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.85 -32.2 73.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.546 1.154 . . . . 0.0 111.064 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.549 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 33.3 m -68.42 -53.89 25.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.282 179.94 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.534 ' N ' HG23 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -61.96 -21.71 65.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.289 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.67 -22.3 34.65 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.0 -43.25 22.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.098 . . . . 0.0 110.992 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 4.6 mtt85 -85.6 -63.68 1.28 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.477 1.111 . . . . 0.0 110.242 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 22' ' ' LYS . 9.8 mtpt -80.4 -171.53 3.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 109.328 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.557 HD23 ' HB2' ' A' ' 22' ' ' LYS . 0.4 OUTLIER 64.79 -77.75 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 109.307 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.557 ' HB2' HD23 ' A' ' 21' ' ' LEU . 2.6 mttp -137.01 144.92 43.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 1.1 . . . . 0.0 109.238 -179.92 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 2.5 mt . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 179.926 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 110.024 -0.362 . . . . 0.0 110.024 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 2.5 mm? -61.43 178.81 0.26 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 0.0 109.275 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.64 164.54 14.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 109.35 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.448 ' C ' ' CD1' ' A' ' 5' ' ' PHE . . . 139.22 -53.26 0.7 Allowed Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.48 1.112 . . . . 0.0 110.964 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.448 ' CD1' ' C ' ' A' ' 4' ' ' GLY . 74.4 m-85 -157.78 154.33 27.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.569 0.805 . . . . 0.0 111.003 179.914 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.74 46.81 2.48 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.577 1.173 . . . . 0.0 110.331 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -90.7 -54.06 4.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.156 . . . . 0.0 109.307 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 53.5 t -60.64 -18.33 16.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.566 1.166 . . . . 0.0 109.323 179.944 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.5 mt -87.49 -22.86 24.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 109.346 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 49.8 t80 -84.58 -21.96 30.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 111.033 179.925 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.62 ' O ' HG13 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -80.92 -29.68 11.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 0.0 109.293 -179.973 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -85.06 2.27 44.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.429 1.081 . . . . 0.0 109.257 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.27 -49.09 5.35 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 0.0 110.329 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.607 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -64.92 -27.0 68.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.391 1.057 . . . . 0.0 110.963 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.62 HG13 ' O ' ' A' ' 11' ' ' VAL . 29.6 m -72.99 -53.89 17.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 109.269 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.536 ' N ' HG23 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -58.36 -21.93 51.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 110.252 -179.937 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.62 -22.82 27.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 109.328 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -89.26 -52.66 4.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.469 1.106 . . . . 0.0 110.938 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.6 -40.32 88.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 110.287 -179.946 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.412 ' CB ' ' O ' ' A' ' 16' ' ' ARG . 1.7 ttmt -87.97 165.99 14.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.09 . . . . 0.0 109.367 179.943 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.689 HD13 ' N ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -135.38 56.52 1.83 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.562 1.163 . . . . 0.0 109.291 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 5.3 mmtt -121.65 165.3 15.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.128 . . . . 0.0 109.265 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 109.292 -179.978 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.024 -0.361 . . . . 0.0 110.024 . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -174.61 153.31 1.8 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.526 1.141 . . . . 0.0 109.232 179.973 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -167.47 -64.13 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 109.252 179.93 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 132.22 65.62 0.08 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.45 1.094 . . . . 0.0 111.004 -179.937 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -165.88 151.79 9.15 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.501 0.765 . . . . 0.0 111.023 -179.99 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -82.32 -17.02 47.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.12 . . . . 0.0 110.26 -179.958 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.53 -48.57 68.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.288 -179.997 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.498 ' HA ' HG12 ' A' ' 11' ' ' VAL . 59.0 t -61.06 -34.74 61.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.565 1.166 . . . . 0.0 109.27 -179.955 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.5 mt -71.27 -19.33 62.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 109.331 179.997 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -93.15 -19.98 20.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 110.964 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.498 HG12 ' HA ' ' A' ' 8' ' ' VAL . 0.9 OUTLIER -97.81 -1.29 10.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.458 1.099 . . . . 0.0 109.345 179.941 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -109.08 -13.17 14.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 0.0 109.349 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -101.09 -15.21 17.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.278 -179.964 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 1.018 ' CE1' HG13 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -92.55 -18.33 23.27 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.548 1.155 . . . . 0.0 110.987 -179.978 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 1.018 HG13 ' CE1' ' A' ' 14' ' ' TYR . 2.4 m -84.38 -40.09 15.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.322 -179.964 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.47 -22.51 60.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 110.267 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.486 ' CD ' ' HA ' ' A' ' 14' ' ' TYR . 0.3 OUTLIER -77.82 -25.5 48.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.46 1.1 . . . . 0.0 109.287 -179.925 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 1.1 ttp -76.68 -50.37 13.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 110.931 -179.984 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -47.94 -53.97 14.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.147 . . . . 0.0 110.351 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.91 -68.78 0.36 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 179.977 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.4 ' CB ' ' O ' ' A' ' 17' ' ' LYS . 1.5 tp -44.8 112.74 0.46 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 109.271 -179.955 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 66.9 112.72 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.572 1.17 . . . . 0.0 109.333 -179.977 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.589 ' O ' HD23 ' A' ' 23' ' ' LEU . 6.5 tt . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 109.334 179.973 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.027 -0.36 . . . . 0.0 110.027 . . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -152.92 59.33 0.79 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.475 1.109 . . . . 0.0 109.319 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 3.6 mttt -151.92 78.3 1.24 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 109.235 -179.947 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.43 ' O ' HD12 ' A' ' 7' ' ' LEU . . . 129.31 72.98 0.14 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.49 1.119 . . . . 0.0 110.971 179.92 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.454 ' O ' ' CB ' ' A' ' 6' ' ' ARG . 1.3 t80 -45.66 111.96 0.41 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.471 0.748 . . . . 0.0 110.933 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.454 ' CB ' ' O ' ' A' ' 5' ' ' PHE . 2.9 mtt180 161.98 -27.61 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.496 1.122 . . . . 0.0 110.337 179.968 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.43 HD12 ' O ' ' A' ' 4' ' ' GLY . 2.1 mp -50.93 -52.31 43.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.67 ' O ' HG12 ' A' ' 11' ' ' VAL . 93.0 t -55.31 -37.35 43.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.59 1.181 . . . . 0.0 109.315 -179.985 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.437 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 0.8 OUTLIER -75.13 -23.52 57.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.093 . . . . 0.0 109.311 179.969 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -87.18 -21.64 25.79 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.979 -179.998 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.67 HG12 ' O ' ' A' ' 8' ' ' VAL . 0.6 OUTLIER -78.06 -27.3 14.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.261 179.995 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.21 -0.84 56.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.448 1.092 . . . . 0.0 109.327 179.966 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.437 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 3.5 mpt_? -93.18 -48.38 6.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.303 -179.987 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.608 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.98 -31.35 72.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 111.063 179.942 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.565 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 32.7 m -69.83 -53.8 22.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.517 1.135 . . . . 0.0 109.358 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.532 ' N ' HG23 ' A' ' 15' ' ' VAL . 3.0 ttp180 -58.62 -21.01 52.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.265 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.1 tttt -87.6 -21.66 25.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.267 -179.987 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 34.7 mmm -77.79 -47.64 18.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 110.961 -179.974 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -49.78 -49.9 46.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 110.339 -179.975 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 4.4 tttt -69.34 -63.87 0.98 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 109.243 -179.967 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 9.7 tp 74.93 65.61 0.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 -179.982 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.0 mtmt -153.09 103.96 2.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 0.0 109.286 179.982 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.347 179.958 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 73.2 m . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.016 -0.364 . . . . 0.0 110.016 . . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 3.8 tt -50.5 153.9 1.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.305 179.974 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.01 154.25 0.26 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.094 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -101.99 -54.95 0.89 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.518 1.136 . . . . 0.0 110.988 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 19.7 m-85 -39.79 121.22 1.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 0.757 . . . . 0.0 110.962 -179.96 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.25 -16.52 34.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 110.293 -179.96 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.6 mm? -46.43 -51.97 14.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.29 179.972 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 70.8 t -52.48 -42.2 38.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.428 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 5.0 mt -65.95 -24.89 66.9 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 109.27 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 11.2 t80 -83.09 -21.59 33.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 110.942 -179.974 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.545 ' O ' HG13 ' A' ' 15' ' ' VAL . 40.5 t -77.02 -34.09 21.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.551 1.157 . . . . 0.0 109.317 179.996 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.423 ' C ' HG22 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -80.4 0.63 32.43 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.564 1.165 . . . . 0.0 109.291 179.986 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.428 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.3 OUTLIER -95.21 -47.49 6.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 -179.975 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.612 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -64.34 -28.69 69.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 111.027 179.99 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.545 HG13 ' O ' ' A' ' 11' ' ' VAL . 33.0 m -69.51 -53.69 23.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 179.969 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.524 ' N ' HG23 ' A' ' 15' ' ' VAL . 2.0 ttt85 -63.17 -21.77 66.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 0.0 110.275 179.962 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.39 -22.83 40.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 2.0 ttm -77.69 -55.76 5.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.541 1.151 . . . . 0.0 110.943 -179.989 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.6 mmt-85 -58.05 -36.64 73.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.108 . . . . 0.0 110.391 179.92 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.6 ttmt 69.56 152.11 0.1 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.431 1.082 . . . . 0.0 109.332 -179.947 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -43.08 109.83 0.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.57 1.169 . . . . 0.0 109.354 -179.971 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.33 174.63 5.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.395 179.938 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.265 -179.952 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 64.5 m . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.026 -0.361 . . . . 0.0 110.026 . . . . . . . . . 0 0 . 1 . 024 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -101.76 148.54 25.16 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.12 . . . . 0.0 109.249 -179.965 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -92.09 114.11 26.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.259 -179.985 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -150.45 -66.06 0.01 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.522 1.138 . . . . 0.0 111.04 179.954 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 12.3 m-85 -100.45 137.36 38.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 0.777 . . . . 0.0 111.0 179.981 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 3.9 mtp180 -53.0 -20.32 3.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.479 1.112 . . . . 0.0 110.286 -179.949 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.504 ' O ' HG23 ' A' ' 11' ' ' VAL . 0.8 OUTLIER -49.86 -47.26 51.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 -179.997 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 62.0 t -56.99 -35.5 47.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 0.0 109.288 179.964 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.508 HD22 ' NH1' ' A' ' 13' ' ' ARG . 3.4 mt -72.67 -26.33 61.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.257 -179.917 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -80.22 -21.87 42.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.981 179.948 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.504 HG23 ' O ' ' A' ' 7' ' ' LEU . 81.9 t -74.84 -42.3 46.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 109.307 -179.98 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.2 tptt -69.66 -7.88 42.85 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 109.307 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.508 ' NH1' HD22 ' A' ' 9' ' ' LEU . 0.4 OUTLIER -91.84 -38.26 12.44 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.439 1.087 . . . . 0.0 110.338 -179.99 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.629 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -67.35 -30.72 70.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 0.0 110.948 -179.955 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.527 HG23 ' N ' ' A' ' 16' ' ' ARG . 33.5 m -69.61 -54.12 21.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.527 ' N ' HG23 ' A' ' 15' ' ' VAL . 13.3 ttm180 -64.89 -22.22 66.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 1.152 . . . . 0.0 110.285 -179.994 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -82.71 -23.16 34.2 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.43 -47.08 44.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 111.035 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 3.4 mpt_? -67.75 -43.96 78.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 110.317 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 40.7 89.68 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 0.0 109.327 -179.996 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -114.38 125.38 53.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 109.364 179.981 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.04 133.26 51.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.363 -179.998 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.4 mt . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.323 179.993 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.7 ttm180 . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 110.29 -0.263 . . . . 0.0 110.29 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -56.97 -45.05 83.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.569 1.168 . . . . 0.0 109.368 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 70.4 t -63.78 -17.15 19.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.584 1.178 . . . . 0.0 109.271 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.81 HD22 ' NH2' ' A' ' 13' ' ' ARG . 17.5 mt -91.15 -24.16 20.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.315 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -79.32 -22.11 45.0 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 110.94 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.777 ' O ' HG23 ' A' ' 15' ' ' VAL . 0.7 OUTLIER -79.06 -43.53 24.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.408 ' N ' ' CG1' ' A' ' 11' ' ' VAL . 0.0 OUTLIER -76.52 -2.53 32.75 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.81 ' NH2' HD22 ' A' ' 9' ' ' LEU . 0.0 OUTLIER -86.4 -43.44 12.82 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.457 1.098 . . . . 0.0 110.31 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.821 ' CZ ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -79.68 -22.54 43.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.457 1.098 . . . . 0.0 111.055 179.943 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.821 HG22 ' CZ ' ' A' ' 14' ' ' TYR . 21.7 t -87.95 -24.16 6.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 10.5 ttt-85 -85.93 -22.28 27.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 110.239 -179.948 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.6 tptt -85.32 -21.52 28.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.098 . . . . 0.0 109.305 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -72.32 -50.25 28.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 111.005 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.254 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 4.1 ttt-85 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.498 ' O ' HG23 ' A' ' 11' ' ' VAL . 1.1 mt -48.88 -57.3 6.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.578 1.174 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 77.9 t -48.91 -52.74 9.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.376 1.048 . . . . 0.0 109.357 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.687 HD22 ' NH1' ' A' ' 13' ' ' ARG . 4.1 mt -61.04 -26.56 67.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.1 t80 -77.03 -23.55 52.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 110.977 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.817 ' O ' HG23 ' A' ' 15' ' ' VAL . 88.3 t -75.02 -45.23 43.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 109.323 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.471 ' O ' ' CB ' ' A' ' 16' ' ' ARG . 0.0 OUTLIER -72.54 -10.94 60.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 109.345 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.687 ' NH1' HD22 ' A' ' 9' ' ' LEU . 0.7 OUTLIER -76.17 -45.54 32.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 110.231 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.813 ' CZ ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -78.91 -22.55 45.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.55 1.156 . . . . 0.0 111.001 -179.973 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.817 HG23 ' O ' ' A' ' 11' ' ' VAL . 21.6 t -87.9 -24.06 6.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 109.37 179.899 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.471 ' CB ' ' O ' ' A' ' 12' ' ' LYS . 7.3 ttm180 -87.17 -22.3 25.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 110.332 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -89.93 -20.71 23.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 3.6 ttt -70.59 -42.51 70.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.428 1.08 . . . . 0.0 110.949 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.095 . . . . 0.0 110.269 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 110.249 -0.278 . . . . 0.0 110.249 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.1 tp -54.57 -49.41 70.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 59.7 t -61.25 -18.6 18.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.433 1.083 . . . . 0.0 109.286 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.2 mt -90.21 -23.98 21.12 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.538 1.149 . . . . 0.0 109.244 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -80.28 -22.84 41.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 110.98 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.726 ' O ' HG23 ' A' ' 15' ' ' VAL . 0.7 OUTLIER -76.55 -44.76 34.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.455 1.097 . . . . 0.0 109.297 -179.936 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.426 ' N ' ' CG1' ' A' ' 11' ' ' VAL . 0.4 OUTLIER -70.53 -7.54 44.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.558 1.161 . . . . 0.0 109.306 179.974 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -98.27 -23.1 15.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.619 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -80.13 -29.37 38.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 110.981 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.726 HG23 ' O ' ' A' ' 11' ' ' VAL . 2.1 t -75.74 -22.55 16.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.286 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -78.53 -22.21 47.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 0.0 110.262 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.13 -23.16 19.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.317 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -67.27 -39.92 86.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.555 1.16 . . . . 0.0 110.996 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.463 1.102 . . . . 0.0 110.336 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.25 -0.278 . . . . 0.0 110.25 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.5 tp -57.87 -45.0 87.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.266 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 63.3 t -54.55 -34.01 28.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.12 . . . . 0.0 109.341 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.5 mt -75.4 -24.03 57.13 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 109.329 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.9 t80 -79.44 -23.05 43.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 111.014 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.736 ' O ' HG23 ' A' ' 15' ' ' VAL . 74.2 t -76.17 -44.85 36.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.443 1.089 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.33 -7.7 44.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -98.13 -23.25 15.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.334 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.608 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -79.88 -29.23 39.93 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.139 . . . . 0.0 111.014 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.736 HG23 ' O ' ' A' ' 11' ' ' VAL . 2.1 t -76.06 -22.22 15.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 109.335 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.66 -21.17 19.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 110.307 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.447 ' CD ' ' HA ' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -84.2 -22.03 31.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.125 . . . . 0.0 109.318 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.27 -51.65 14.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.399 1.062 . . . . 0.0 110.979 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.117 . . . . 0.0 110.279 -179.919 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.271 -0.27 . . . . 0.0 110.271 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.451 ' O ' ' N ' ' A' ' 10' ' ' PHE . 1.2 mm? -54.24 -57.14 12.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.123 . . . . 0.0 109.317 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER -49.33 -40.28 13.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.354 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.5 mt -71.17 -27.59 63.64 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.451 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.9 t80 -76.88 -22.37 53.57 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.559 1.162 . . . . 0.0 111.002 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.482 ' O ' HG23 ' A' ' 15' ' ' VAL . 14.2 t -75.86 -45.25 37.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.04 -8.72 51.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.574 1.171 . . . . 0.0 109.244 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 4.8 mpt_? -98.73 -20.62 16.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.427 1.08 . . . . 0.0 110.256 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.62 ' CE2' HG22 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -82.48 -27.62 31.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 111.015 179.927 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.62 HG22 ' CE2' ' A' ' 14' ' ' TYR . 12.0 t -86.28 -23.95 6.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.514 1.134 . . . . 0.0 109.261 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -83.4 -22.17 32.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.323 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -85.46 -23.24 27.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 109.233 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -78.17 -47.31 18.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 111.062 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.8 mpt_? . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.488 1.117 . . . . 0.0 110.313 179.974 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 9.8 mtp180 . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.314 -0.254 . . . . 0.0 110.314 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.438 ' O ' HG23 ' A' ' 11' ' ' VAL . 2.8 mm? -57.48 -39.48 76.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 90.8 t -60.22 -29.47 44.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 0.0 109.276 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.438 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 2.6 mt -78.75 -25.05 44.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 17.3 t80 -79.13 -22.99 44.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.129 . . . . 0.0 111.012 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.728 ' O ' HG23 ' A' ' 15' ' ' VAL . 84.5 t -75.39 -45.33 40.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 109.357 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.14 -8.96 50.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 109.257 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.438 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.2 OUTLIER -97.27 -23.27 16.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.137 . . . . 0.0 110.34 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.611 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -79.76 -28.66 40.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.414 1.071 . . . . 0.0 110.936 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.728 HG23 ' O ' ' A' ' 11' ' ' VAL . 2.0 t -77.0 -22.36 14.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.098 . . . . 0.0 109.294 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.34 -21.99 41.9 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.539 1.149 . . . . 0.0 110.3 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 3.4 mttt -90.38 -22.99 21.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.229 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -70.36 -43.86 69.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.574 1.172 . . . . 0.0 110.973 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 110.293 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.408 ' O ' ' N ' ' A' ' 10' ' ' PHE . 14.4 ptp180 . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 110.317 -0.253 . . . . 0.0 110.317 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.449 ' O ' HG23 ' A' ' 11' ' ' VAL . 1.4 mm? -55.63 -56.39 20.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 109.345 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 55.4 t -57.43 -33.71 44.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.56 1.163 . . . . 0.0 109.355 179.933 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.531 HD22 ' NH1' ' A' ' 13' ' ' ARG . 6.3 mt -74.77 -25.0 58.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 109.306 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.408 ' N ' ' O ' ' A' ' 6' ' ' ARG . 0.7 OUTLIER -78.71 -24.14 45.11 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.469 1.106 . . . . 0.0 110.994 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.809 ' O ' HG23 ' A' ' 15' ' ' VAL . 85.6 t -74.29 -45.48 46.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.93 -8.01 45.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.531 ' NH1' HD22 ' A' ' 9' ' ' LEU . 0.0 OUTLIER -88.02 -37.28 16.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.338 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.621 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -72.13 -31.18 65.77 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.423 1.077 . . . . 0.0 110.976 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.809 HG23 ' O ' ' A' ' 11' ' ' VAL . 3.1 t -71.51 -23.54 22.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 109.31 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 10.8 tpt180 -86.24 -18.86 30.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.316 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.54 -19.27 23.96 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.477 1.11 . . . . 0.0 109.269 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.84 -44.4 49.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 111.001 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.534 1.146 . . . . 0.0 110.308 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 15.6 ptt180 . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 110.278 -0.267 . . . . 0.0 110.278 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 mp -92.83 -47.35 7.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.424 1.077 . . . . 0.0 109.326 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 69.3 t -58.99 -30.59 43.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 109.248 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.501 HD22 ' NH1' ' A' ' 13' ' ' ARG . 4.7 mt -76.67 -26.12 54.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.568 1.167 . . . . 0.0 109.333 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 28.8 t80 -77.84 -24.41 48.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.615 1.197 . . . . 0.0 111.047 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.819 ' O ' HG23 ' A' ' 15' ' ' VAL . 70.3 t -73.43 -45.92 50.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.6 tptp -69.09 -8.92 49.7 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.395 1.059 . . . . 0.0 109.29 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.501 ' NH1' HD22 ' A' ' 9' ' ' LEU . 1.8 mpt_? -86.43 -38.92 16.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 110.285 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.62 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -70.89 -31.25 67.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.819 HG23 ' O ' ' A' ' 11' ' ' VAL . 3.2 t -71.4 -23.32 22.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.541 1.15 . . . . 0.0 109.306 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 19.1 ttm-85 -85.21 -18.62 33.5 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.423 1.077 . . . . 0.0 110.282 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.2 mttp -89.22 -23.11 22.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.323 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -76.97 -37.84 54.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.97 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.158 . . . . 0.0 110.326 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.533 ' NH2' ' CZ ' ' A' ' 10' ' ' PHE . 14.1 ptm180 . . . . . 0 N--CA 1.454 -0.231 0 N-CA-C 110.297 -0.261 . . . . 0.0 110.297 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -56.04 -54.26 47.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 1.104 . . . . 0.0 109.316 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 88.6 t -55.7 -25.94 19.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.424 1.077 . . . . 0.0 109.287 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.9 mt -77.93 -28.2 49.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.238 -179.939 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.533 ' CZ ' ' NH2' ' A' ' 6' ' ' ARG . 2.8 m-85 -80.85 -21.41 40.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.999 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.708 ' O ' HG23 ' A' ' 15' ' ' VAL . 86.6 t -73.81 -40.04 52.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.268 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 26.4 tptt -67.18 -36.21 81.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.457 1.098 . . . . 0.0 109.346 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 11.6 mmt180 -82.81 -4.92 58.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 110.349 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.541 ' O ' ' CD1' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -90.05 -30.82 17.47 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 0.0 110.981 179.962 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.708 HG23 ' O ' ' A' ' 11' ' ' VAL . 1.7 t -90.08 -21.17 6.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.47 -23.23 29.98 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 0.0 110.303 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.8 tptp -89.21 -23.09 22.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.522 1.139 . . . . 0.0 109.308 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 4.6 tpt -80.48 -30.46 37.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.097 . . . . 0.0 111.01 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.308 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.24 -0.281 . . . . 0.0 110.24 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.789 HD22 ' C ' ' A' ' 7' ' ' LEU . 0.0 OUTLIER -80.11 -14.82 58.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.503 HG23 HD13 ' A' ' 7' ' ' LEU . 56.8 t -87.1 -24.03 6.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.488 1.117 . . . . 0.0 109.337 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.9 mt -80.04 -31.32 39.52 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.492 1.12 . . . . 0.0 109.286 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -77.7 -21.27 52.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.156 . . . . 0.0 111.026 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.715 ' O ' HG23 ' A' ' 15' ' ' VAL . 15.3 t -73.99 -40.99 52.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.591 1.182 . . . . 0.0 109.332 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.79 -34.97 78.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.319 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.9 mmt85 -83.9 -5.05 59.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 0.0 110.306 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.561 ' O ' ' CD1' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -90.78 -29.23 17.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 110.974 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.715 HG23 ' O ' ' A' ' 11' ' ' VAL . 1.9 t -93.75 -21.92 5.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.445 1.09 . . . . 0.0 109.268 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -90.35 -20.92 22.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 110.328 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.14 -23.62 26.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.54 -41.72 62.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 111.052 179.94 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.7 mpt_? . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 110.283 179.988 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.332 -0.247 . . . . 0.0 110.332 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -47.88 -51.65 22.28 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.489 1.118 . . . . 0.0 109.357 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 92.3 t -56.11 -38.25 52.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.277 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.434 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 1.1 mt -69.79 -27.62 65.05 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.532 1.145 . . . . 0.0 109.305 179.942 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -76.72 -23.97 53.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 111.016 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.822 ' O ' HG23 ' A' ' 15' ' ' VAL . 3.4 t -73.53 -46.0 49.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.554 1.158 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 10.7 tptt -68.86 -10.27 56.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.285 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.434 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.0 OUTLIER -84.43 -39.18 19.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 110.332 179.918 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.624 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -71.77 -29.9 64.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 110.982 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.822 HG23 ' O ' ' A' ' 11' ' ' VAL . 3.7 t -74.11 -23.69 18.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.283 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.13 -20.41 24.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.569 1.168 . . . . 0.0 110.284 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.42 -22.98 32.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.145 . . . . 0.0 109.288 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -79.82 -46.81 16.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 110.987 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 110.319 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.5 mpp_? . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.346 -0.242 . . . . 0.0 110.346 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -54.02 -41.19 67.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.498 ' O ' HG12 ' A' ' 11' ' ' VAL . 92.6 t -58.51 -61.7 1.28 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.546 1.154 . . . . 0.0 109.253 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.4 mt -52.56 -21.54 3.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 109.285 -179.945 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -85.89 -22.41 27.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.963 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.702 ' O ' HG23 ' A' ' 15' ' ' VAL . 0.3 OUTLIER -73.91 -37.97 49.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 109.257 -179.963 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.5 -37.99 80.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.431 1.082 . . . . 0.0 109.338 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 9.9 mmt180 -81.64 -4.25 55.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.344 179.915 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.551 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -90.04 -31.55 17.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.44 1.087 . . . . 0.0 111.061 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.702 HG23 ' O ' ' A' ' 11' ' ' VAL . 1.8 t -89.48 -21.56 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.8 tpp85 -84.24 -23.04 30.59 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.453 1.096 . . . . 0.0 110.305 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -93.71 -21.71 19.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 0.0 109.281 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -71.13 -45.45 63.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 111.011 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 110.361 179.92 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 42.9 mtp85 . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.639 ' O ' HG23 ' A' ' 11' ' ' VAL . 0.1 OUTLIER -53.17 -39.03 63.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 79.5 t -61.28 -38.87 80.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.492 1.12 . . . . 0.0 109.251 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.505 HD22 ' NH1' ' A' ' 13' ' ' ARG . 6.0 mt -69.05 -28.12 66.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.442 1.089 . . . . 0.0 109.262 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.2 t80 -76.23 -24.21 54.57 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 111.036 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.806 ' O ' HG23 ' A' ' 15' ' ' VAL . 92.2 t -73.17 -46.11 51.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.413 1.071 . . . . 0.0 109.3 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.91 -10.54 54.08 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.114 . . . . 0.0 109.335 179.929 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.505 ' NH1' HD22 ' A' ' 9' ' ' LEU . 0.6 OUTLIER -86.51 -36.63 18.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.425 1.078 . . . . 0.0 110.313 179.964 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.621 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -72.36 -29.74 64.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 111.04 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.806 HG23 ' O ' ' A' ' 11' ' ' VAL . 3.0 t -74.77 -23.28 17.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.4 mmm180 -83.86 -22.19 31.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.33 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.73 -19.7 25.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.268 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.56 -44.4 62.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.441 1.088 . . . . 0.0 110.993 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.446 1.091 . . . . 0.0 110.335 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.1 mtp180 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.2 mp -96.88 -61.93 1.33 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 0.0 109.28 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 95.1 t -55.39 -26.87 19.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.14 . . . . 0.0 109.314 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.41 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 8.0 mt -78.85 -23.47 44.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.353 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 55.0 t80 -85.0 -21.45 29.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.617 1.198 . . . . 0.0 110.985 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.506 ' O ' HG13 ' A' ' 15' ' ' VAL . 21.6 t -78.77 -30.98 15.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -83.62 0.17 47.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 109.291 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.41 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.1 OUTLIER -93.47 -48.98 6.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 110.256 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.609 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -63.03 -31.04 72.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.432 1.082 . . . . 0.0 110.983 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.579 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 32.6 m -70.23 -53.91 21.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.534 ' N ' HG23 ' A' ' 15' ' ' VAL . 0.6 OUTLIER -59.09 -22.15 60.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 110.261 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 12.9 tmtt? -86.57 -22.36 26.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 109.33 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -80.62 -43.69 20.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.11 . . . . 0.0 111.019 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.327 -0.396 0 O-C-N 124.476 1.11 . . . . 0.0 110.353 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 22.3 ptt-85 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.269 -0.271 . . . . 0.0 110.269 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.783 ' O ' HG23 ' A' ' 11' ' ' VAL . 0.2 OUTLIER -62.19 -45.86 91.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.448 1.093 . . . . 0.0 109.228 -179.937 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 75.9 t -65.66 -43.89 93.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.316 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.438 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 3.5 mt -63.58 -25.22 68.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 82.9 t80 -84.48 -21.64 30.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.565 1.166 . . . . 0.0 111.014 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.783 HG23 ' O ' ' A' ' 7' ' ' LEU . 78.1 t -76.38 -30.71 19.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 109.325 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.5 tptt -83.81 0.34 47.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.299 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.646 HH11 HH21 ' A' ' 16' ' ' ARG . 0.0 OUTLIER -93.77 -49.0 6.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.439 1.087 . . . . 0.0 110.243 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.607 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -63.21 -30.67 71.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 111.0 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.586 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 31.6 m -70.86 -54.02 19.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.464 1.103 . . . . 0.0 109.254 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.646 HH21 HH11 ' A' ' 13' ' ' ARG . 2.0 mtm105 -61.07 -20.31 62.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.27 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 13.0 tmtt? -88.42 -23.11 23.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 109.279 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -71.18 -54.53 10.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 110.958 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.399 1.062 . . . . 0.0 110.28 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.0 ptt180 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.322 -0.251 . . . . 0.0 110.322 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -105.0 -53.19 2.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.257 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 52.9 t -61.74 -31.59 51.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.447 1.092 . . . . 0.0 109.306 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.1 mt -77.48 -23.1 50.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.265 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 31.3 t80 -84.64 -20.74 30.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 110.992 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.419 ' O ' ' CD2' ' A' ' 14' ' ' TYR . 3.8 t -77.89 -36.15 21.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.288 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.402 ' C ' HG22 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -78.56 -1.55 34.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.554 1.159 . . . . 0.0 109.345 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -92.01 -47.26 7.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.36 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.605 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.88 -33.29 74.98 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.47 1.106 . . . . 0.0 110.941 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.578 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 33.8 m -67.14 -53.58 32.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.123 . . . . 0.0 109.273 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.522 ' N ' HG23 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -65.19 -21.75 66.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 110.278 -179.952 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -88.93 -19.19 26.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -69.71 -53.93 16.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 111.023 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.283 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.6 mtt180 . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.5 ' O ' HG23 ' A' ' 11' ' ' VAL . 0.4 OUTLIER -71.5 -49.37 41.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.4 1.062 . . . . 0.0 109.255 -179.968 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 85.2 t -54.63 -33.34 27.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.433 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 6.6 mt -72.31 -25.36 61.54 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.503 1.127 . . . . 0.0 109.33 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.4 m-85 -83.59 -21.53 32.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.112 . . . . 0.0 111.023 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.523 ' O ' HG13 ' A' ' 15' ' ' VAL . 62.4 t -78.33 -30.21 15.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.29 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.402 ' C ' HG22 ' A' ' 15' ' ' VAL . 1.8 mptp? -83.95 -0.0 49.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.16 . . . . 0.0 109.347 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.433 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 3.5 mpt_? -93.44 -49.15 6.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.522 1.139 . . . . 0.0 110.324 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.607 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.94 -30.78 71.82 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.489 1.118 . . . . 0.0 111.045 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.569 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 32.2 m -70.24 -53.92 20.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.537 ' N ' HG23 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -63.51 -21.83 66.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 110.291 179.964 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 7.8 mmmt -83.41 -19.35 36.15 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 109.244 -179.938 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 4.1 ttp -78.06 -48.14 16.76 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.473 1.108 . . . . 0.0 110.958 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.2 mpt_? . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.541 1.151 . . . . 0.0 110.264 -179.956 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.287 -0.264 . . . . 0.0 110.287 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -45.02 -45.29 10.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 109.332 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 59.1 t -60.39 -49.4 84.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.319 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.428 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 2.2 mt -61.29 -25.02 66.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.339 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -82.44 -21.82 35.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.454 1.096 . . . . 0.0 110.994 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.415 ' O ' HG13 ' A' ' 15' ' ' VAL . 6.9 t -76.58 -35.25 25.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.56 1.162 . . . . 0.0 109.303 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.4 ' C ' HG22 ' A' ' 15' ' ' VAL . 0.2 OUTLIER -79.38 -1.51 37.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.28 -179.94 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.428 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.7 OUTLIER -92.16 -47.5 7.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.16 . . . . 0.0 110.239 -179.982 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.605 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.92 -32.81 74.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 111.049 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.578 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 33.8 m -67.87 -53.48 30.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.517 ' N ' HG23 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -60.91 -21.63 63.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.56 1.163 . . . . 0.0 110.293 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.92 -21.18 31.96 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.521 1.138 . . . . 0.0 109.268 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -83.14 -45.44 13.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 0.0 110.976 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 110.267 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.186 -0.301 . . . . 0.0 110.186 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.2 tt -98.15 -58.37 1.99 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.432 1.082 . . . . 0.0 109.345 179.917 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 61.9 t -59.57 -16.87 11.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 0.0 109.279 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.434 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 5.0 mt -87.41 -25.57 23.73 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 179.936 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 23.7 t80 -86.5 -20.16 28.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 110.99 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.497 ' O ' HG13 ' A' ' 15' ' ' VAL . 0.5 OUTLIER -80.49 -25.77 11.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.155 . . . . 0.0 109.326 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.406 ' C ' HG22 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -87.31 -1.95 58.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 -179.993 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.434 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 2.7 mpt_? -92.39 -47.63 7.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 0.0 110.258 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.605 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.85 -32.2 73.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.546 1.154 . . . . 0.0 111.064 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.549 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 33.3 m -68.42 -53.89 25.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.282 179.94 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.534 ' N ' HG23 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -61.96 -21.71 65.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.289 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.67 -22.3 34.65 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.0 -43.25 22.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.098 . . . . 0.0 110.992 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 4.6 mtt85 . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.477 1.111 . . . . 0.0 110.242 -179.957 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -90.7 -54.06 4.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.156 . . . . 0.0 109.307 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 53.5 t -60.64 -18.33 16.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.566 1.166 . . . . 0.0 109.323 179.944 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.5 mt -87.49 -22.86 24.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 109.346 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 49.8 t80 -84.58 -21.96 30.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 111.033 179.925 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.62 ' O ' HG13 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -80.92 -29.68 11.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 0.0 109.293 -179.973 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -85.06 2.27 44.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.429 1.081 . . . . 0.0 109.257 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.27 -49.09 5.35 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 0.0 110.329 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.607 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -64.92 -27.0 68.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.391 1.057 . . . . 0.0 110.963 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.62 HG13 ' O ' ' A' ' 11' ' ' VAL . 29.6 m -72.99 -53.89 17.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 109.269 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.536 ' N ' HG23 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -58.36 -21.93 51.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 110.252 -179.937 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.62 -22.82 27.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 109.328 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -89.26 -52.66 4.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.469 1.106 . . . . 0.0 110.938 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 110.287 -179.946 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.26 -0.274 . . . . 0.0 110.26 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.53 -48.57 68.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.288 -179.997 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.498 ' HA ' HG12 ' A' ' 11' ' ' VAL . 59.0 t -61.06 -34.74 61.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.565 1.166 . . . . 0.0 109.27 -179.955 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.5 mt -71.27 -19.33 62.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 109.331 179.997 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -93.15 -19.98 20.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 110.964 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.498 HG12 ' HA ' ' A' ' 8' ' ' VAL . 0.9 OUTLIER -97.81 -1.29 10.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.458 1.099 . . . . 0.0 109.345 179.941 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -109.08 -13.17 14.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 0.0 109.349 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -101.09 -15.21 17.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.278 -179.964 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 1.018 ' CE1' HG13 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -92.55 -18.33 23.27 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.548 1.155 . . . . 0.0 110.987 -179.978 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 1.018 HG13 ' CE1' ' A' ' 14' ' ' TYR . 2.4 m -84.38 -40.09 15.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.322 -179.964 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.47 -22.51 60.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 110.267 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.486 ' CD ' ' HA ' ' A' ' 14' ' ' TYR . 0.3 OUTLIER -77.82 -25.5 48.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.46 1.1 . . . . 0.0 109.287 -179.925 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 1.1 ttp -76.68 -50.37 13.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 110.931 -179.984 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.147 . . . . 0.0 110.351 -179.993 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.9 mtt180 . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.337 -0.245 . . . . 0.0 110.337 . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.1 mp -50.93 -52.31 43.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.999 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.67 ' O ' HG12 ' A' ' 11' ' ' VAL . 93.0 t -55.31 -37.35 43.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.59 1.181 . . . . 0.0 109.315 -179.985 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.437 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 0.8 OUTLIER -75.13 -23.52 57.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.093 . . . . 0.0 109.311 179.969 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -87.18 -21.64 25.79 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.979 -179.998 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.67 HG12 ' O ' ' A' ' 8' ' ' VAL . 0.6 OUTLIER -78.06 -27.3 14.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.261 179.995 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.21 -0.84 56.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.448 1.092 . . . . 0.0 109.327 179.966 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.437 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 3.5 mpt_? -93.18 -48.38 6.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.303 -179.987 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.608 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.98 -31.35 72.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 111.063 179.942 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.565 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 32.7 m -69.83 -53.8 22.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.517 1.135 . . . . 0.0 109.358 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.532 ' N ' HG23 ' A' ' 15' ' ' VAL . 3.0 ttp180 -58.62 -21.01 52.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.265 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.1 tttt -87.6 -21.66 25.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.267 -179.987 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 34.7 mmm -77.79 -47.64 18.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 110.961 -179.974 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 110.339 -179.975 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.6 mm? -46.43 -51.97 14.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.29 179.972 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 70.8 t -52.48 -42.2 38.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.428 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 5.0 mt -65.95 -24.89 66.9 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 109.27 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 11.2 t80 -83.09 -21.59 33.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 110.942 -179.974 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.545 ' O ' HG13 ' A' ' 15' ' ' VAL . 40.5 t -77.02 -34.09 21.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.551 1.157 . . . . 0.0 109.317 179.996 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.423 ' C ' HG22 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -80.4 0.63 32.43 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.564 1.165 . . . . 0.0 109.291 179.986 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.428 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.3 OUTLIER -95.21 -47.49 6.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 -179.975 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.612 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -64.34 -28.69 69.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 111.027 179.99 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.545 HG13 ' O ' ' A' ' 11' ' ' VAL . 33.0 m -69.51 -53.69 23.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 179.969 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.524 ' N ' HG23 ' A' ' 15' ' ' VAL . 2.0 ttt85 -63.17 -21.77 66.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 0.0 110.275 179.962 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.39 -22.83 40.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 2.0 ttm -77.69 -55.76 5.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.541 1.151 . . . . 0.0 110.943 -179.989 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.6 mmt-85 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.108 . . . . 0.0 110.391 179.92 . . . . . . . . 0 0 . 1 . 024 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 3.9 mtp180 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.286 -0.264 . . . . 0.0 110.286 . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.504 ' O ' HG23 ' A' ' 11' ' ' VAL . 0.8 OUTLIER -49.86 -47.26 51.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 -179.997 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 62.0 t -56.99 -35.5 47.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 0.0 109.288 179.964 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.508 HD22 ' NH1' ' A' ' 13' ' ' ARG . 3.4 mt -72.67 -26.33 61.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.257 -179.917 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -80.22 -21.87 42.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.981 179.948 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.504 HG23 ' O ' ' A' ' 7' ' ' LEU . 81.9 t -74.84 -42.3 46.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 109.307 -179.98 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.2 tptt -69.66 -7.88 42.85 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 109.307 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.508 ' NH1' HD22 ' A' ' 9' ' ' LEU . 0.4 OUTLIER -91.84 -38.26 12.44 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.439 1.087 . . . . 0.0 110.338 -179.99 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.629 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -67.35 -30.72 70.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 0.0 110.948 -179.955 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.527 HG23 ' N ' ' A' ' 16' ' ' ARG . 33.5 m -69.61 -54.12 21.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.527 ' N ' HG23 ' A' ' 15' ' ' VAL . 13.3 ttm180 -64.89 -22.22 66.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 1.152 . . . . 0.0 110.285 -179.994 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -82.71 -23.16 34.2 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.43 -47.08 44.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 111.035 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 3.4 mpt_? . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 110.317 179.986 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 110.046 -0.353 . . . . 0.0 110.046 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 5.7 tp -85.28 62.81 7.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 109.262 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 54.82 177.54 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.118 . . . . 0.0 109.299 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 134.45 70.92 0.08 OUTLIER Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.546 1.154 . . . . 0.0 111.034 -179.925 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER 52.51 -179.86 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 0.737 . . . . 0.0 111.005 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.7 ttm180 -101.88 -21.75 14.48 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.482 1.113 . . . . 0.0 110.29 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -56.97 -45.05 83.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.569 1.168 . . . . 0.0 109.368 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 70.4 t -63.78 -17.15 19.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.584 1.178 . . . . 0.0 109.271 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.81 HD22 ' NH2' ' A' ' 13' ' ' ARG . 17.5 mt -91.15 -24.16 20.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.315 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -79.32 -22.11 45.0 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 110.94 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.777 ' O ' HG23 ' A' ' 15' ' ' VAL . 0.7 OUTLIER -79.06 -43.53 24.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.408 ' N ' ' CG1' ' A' ' 11' ' ' VAL . 0.0 OUTLIER -76.52 -2.53 32.75 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.81 ' NH2' HD22 ' A' ' 9' ' ' LEU . 0.0 OUTLIER -86.4 -43.44 12.82 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.457 1.098 . . . . 0.0 110.31 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.821 ' CZ ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -79.68 -22.54 43.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.457 1.098 . . . . 0.0 111.055 179.943 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.821 HG22 ' CZ ' ' A' ' 14' ' ' TYR . 21.7 t -87.95 -24.16 6.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 10.5 ttt-85 -85.93 -22.28 27.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 110.239 -179.948 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.6 tptt -85.32 -21.52 28.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.098 . . . . 0.0 109.305 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -72.32 -50.25 28.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 111.005 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -45.28 -51.11 11.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 0.0 110.254 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.43 104.35 4.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.51 114.25 6.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 0.0 109.366 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 14.4 mtpt -57.27 -105.16 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 109.321 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.279 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . 0.414 ' C ' HD22 ' A' ' 2' ' ' LEU . 58.0 m . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 110.011 -0.366 . . . . 0.0 110.011 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.414 HD22 ' C ' ' A' ' 1' ' ' SER . 4.4 mm? -120.92 64.85 0.86 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.52 1.138 . . . . 0.0 109.268 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -149.98 -62.8 0.21 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 109.288 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -157.07 65.05 0.31 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.53 1.144 . . . . 0.0 111.011 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.5 t80 -72.77 163.72 27.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 0.737 . . . . 0.0 111.012 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 4.1 ttt-85 -53.75 -19.83 4.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 110.3 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.498 ' O ' HG23 ' A' ' 11' ' ' VAL . 1.1 mt -48.88 -57.3 6.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.578 1.174 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 77.9 t -48.91 -52.74 9.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.376 1.048 . . . . 0.0 109.357 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.687 HD22 ' NH1' ' A' ' 13' ' ' ARG . 4.1 mt -61.04 -26.56 67.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.311 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.1 t80 -77.03 -23.55 52.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 110.977 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.817 ' O ' HG23 ' A' ' 15' ' ' VAL . 88.3 t -75.02 -45.23 43.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 109.323 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.471 ' O ' ' CB ' ' A' ' 16' ' ' ARG . 0.0 OUTLIER -72.54 -10.94 60.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 109.345 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.687 ' NH1' HD22 ' A' ' 9' ' ' LEU . 0.7 OUTLIER -76.17 -45.54 32.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 110.231 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.813 ' CZ ' HG22 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -78.91 -22.55 45.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.55 1.156 . . . . 0.0 111.001 -179.973 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.817 HG23 ' O ' ' A' ' 11' ' ' VAL . 21.6 t -87.9 -24.06 6.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 109.37 179.899 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.471 ' CB ' ' O ' ' A' ' 12' ' ' LYS . 7.3 ttm180 -87.17 -22.3 25.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 110.332 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.642 ' O ' HD12 ' A' ' 21' ' ' LEU . 0.8 OUTLIER -89.93 -20.71 23.02 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 3.6 ttt -70.59 -42.51 70.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.428 1.08 . . . . 0.0 110.949 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -58.72 -60.5 3.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.095 . . . . 0.0 110.269 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -175.5 142.2 0.56 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.277 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.751 HD13 ' N ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -117.22 -177.5 3.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.273 179.983 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.3 mttt -146.85 176.52 9.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.466 1.104 . . . . 0.0 109.363 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.414 HD22 ' HA ' ' A' ' 23' ' ' LEU . 2.4 tm? . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 36.6 m . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.002 -0.37 . . . . 0.0 110.002 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.435 HD12 ' N ' ' A' ' 3' ' ' LYS . 0.6 OUTLIER -147.75 -67.02 0.25 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.3 -179.976 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.435 ' N ' HD12 ' A' ' 2' ' ' LEU . 9.0 ttpp -179.93 130.1 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 109.288 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 179.86 39.76 0.07 OUTLIER Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.584 1.178 . . . . 0.0 110.976 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.492 ' O ' ' CB ' ' A' ' 6' ' ' ARG . 0.4 OUTLIER 68.66 -61.39 0.41 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 0.772 . . . . 0.0 111.016 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.492 ' CB ' ' O ' ' A' ' 5' ' ' PHE . 0.1 OUTLIER 159.39 -26.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.249 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.1 tp -54.57 -49.41 70.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.121 . . . . 0.0 109.306 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 59.7 t -61.25 -18.6 18.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.433 1.083 . . . . 0.0 109.286 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.2 mt -90.21 -23.98 21.12 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.538 1.149 . . . . 0.0 109.244 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -80.28 -22.84 41.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 110.98 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.726 ' O ' HG23 ' A' ' 15' ' ' VAL . 0.7 OUTLIER -76.55 -44.76 34.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.455 1.097 . . . . 0.0 109.297 -179.936 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.426 ' N ' ' CG1' ' A' ' 11' ' ' VAL . 0.4 OUTLIER -70.53 -7.54 44.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.558 1.161 . . . . 0.0 109.306 179.974 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -98.27 -23.1 15.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.619 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -80.13 -29.37 38.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 110.981 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.726 HG23 ' O ' ' A' ' 11' ' ' VAL . 2.1 t -75.74 -22.55 16.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.286 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -78.53 -22.21 47.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 0.0 110.262 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.13 -23.16 19.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.317 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -67.27 -39.92 86.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.555 1.16 . . . . 0.0 110.996 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.79 60.79 0.96 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.463 1.102 . . . . 0.0 110.336 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.8 tttt 68.36 -82.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.347 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 41.09 81.53 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.554 1.159 . . . . 0.0 109.267 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -126.78 156.98 40.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.6 1.188 . . . . 0.0 109.285 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.292 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 110.024 -0.361 . . . . 0.0 110.024 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -42.77 162.35 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.529 1.143 . . . . 0.0 109.243 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -98.19 52.07 1.04 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 0.0 109.374 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -125.83 -91.55 0.84 Allowed Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.511 1.132 . . . . 0.0 110.982 -179.916 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.476 ' O ' ' CB ' ' A' ' 6' ' ' ARG . 0.9 OUTLIER 178.56 -48.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 0.791 . . . . 0.0 111.014 -179.976 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.476 ' CB ' ' O ' ' A' ' 5' ' ' PHE . 0.0 OUTLIER 159.36 -26.19 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.438 1.086 . . . . 0.0 110.25 179.951 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.5 tp -57.87 -45.0 87.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.266 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 63.3 t -54.55 -34.01 28.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.12 . . . . 0.0 109.341 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 3.5 mt -75.4 -24.03 57.13 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 0.0 109.329 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.9 t80 -79.44 -23.05 43.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 111.014 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.736 ' O ' HG23 ' A' ' 15' ' ' VAL . 74.2 t -76.17 -44.85 36.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.443 1.089 . . . . 0.0 109.315 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.33 -7.7 44.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -98.13 -23.25 15.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.334 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.608 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -79.88 -29.23 39.93 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.523 1.139 . . . . 0.0 111.014 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.736 HG23 ' O ' ' A' ' 11' ' ' VAL . 2.1 t -76.06 -22.22 15.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.545 1.153 . . . . 0.0 109.335 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.66 -21.17 19.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 110.307 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.447 ' CD ' ' HA ' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -84.2 -22.03 31.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.125 . . . . 0.0 109.318 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.27 -51.65 14.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.399 1.062 . . . . 0.0 110.979 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -58.46 -56.71 18.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.117 . . . . 0.0 110.279 -179.919 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 71.29 80.15 0.16 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.31 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.71 HD22 ' C ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -139.99 148.66 42.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.125 . . . . 0.0 109.263 179.978 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -122.82 122.93 39.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 0.0 109.281 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 11.7 mt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 109.28 179.98 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 13.6 m . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.98 -0.378 . . . . 0.0 109.98 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.421 HD11 ' HD1' ' A' ' 5' ' ' PHE . 2.1 pp -163.55 149.5 11.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.535 1.147 . . . . 0.0 109.346 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.39 69.39 6.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.41 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -137.4 -68.08 0.05 OUTLIER Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.477 1.111 . . . . 0.0 110.974 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.421 ' HD1' HD11 ' A' ' 2' ' ' LEU . 86.3 m-85 -80.06 98.12 7.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 0.753 . . . . 0.0 110.977 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -108.9 -21.85 12.46 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.473 1.108 . . . . 0.0 110.271 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.451 ' O ' ' N ' ' A' ' 10' ' ' PHE . 1.2 mm? -54.24 -57.14 12.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.123 . . . . 0.0 109.317 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER -49.33 -40.28 13.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.354 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.5 mt -71.17 -27.59 63.64 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.451 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.9 t80 -76.88 -22.37 53.57 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.559 1.162 . . . . 0.0 111.002 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.482 ' O ' HG23 ' A' ' 15' ' ' VAL . 14.2 t -75.86 -45.25 37.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.04 -8.72 51.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.574 1.171 . . . . 0.0 109.244 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 4.8 mpt_? -98.73 -20.62 16.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.427 1.08 . . . . 0.0 110.256 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.62 ' CE2' HG22 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -82.48 -27.62 31.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 111.015 179.927 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.62 HG22 ' CE2' ' A' ' 14' ' ' TYR . 12.0 t -86.28 -23.95 6.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.514 1.134 . . . . 0.0 109.261 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -83.4 -22.17 32.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.323 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -85.46 -23.24 27.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 109.233 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -78.17 -47.31 18.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 111.062 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.8 mpt_? -102.04 81.12 2.07 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.488 1.117 . . . . 0.0 110.313 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.66 -64.51 0.35 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.528 1.142 . . . . 0.0 109.34 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.2 tp -90.34 98.41 11.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.32 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.49 -20.97 22.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 10.2 t . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.982 -0.377 . . . . 0.0 109.982 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -126.24 -65.29 0.99 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.305 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 12.3 pttt -144.08 173.9 11.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.323 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -159.48 -79.72 0.03 OUTLIER Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.603 1.189 . . . . 0.0 110.989 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.486 ' O ' ' CB ' ' A' ' 6' ' ' ARG . 2.9 t80 -171.5 -42.33 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.536 0.786 . . . . 0.0 111.012 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.486 ' CB ' ' O ' ' A' ' 5' ' ' PHE . 9.8 mtp180 159.33 -26.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.133 . . . . 0.0 110.314 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.438 ' O ' HG23 ' A' ' 11' ' ' VAL . 2.8 mm? -57.48 -39.48 76.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 90.8 t -60.22 -29.47 44.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 0.0 109.276 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.438 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 2.6 mt -78.75 -25.05 44.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 17.3 t80 -79.13 -22.99 44.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.129 . . . . 0.0 111.012 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.728 ' O ' HG23 ' A' ' 15' ' ' VAL . 84.5 t -75.39 -45.33 40.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 109.357 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.14 -8.96 50.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 109.257 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.438 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.2 OUTLIER -97.27 -23.27 16.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.137 . . . . 0.0 110.34 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.611 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -79.76 -28.66 40.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.414 1.071 . . . . 0.0 110.936 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.728 HG23 ' O ' ' A' ' 11' ' ' VAL . 2.0 t -77.0 -22.36 14.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.098 . . . . 0.0 109.294 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.34 -21.99 41.9 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.539 1.149 . . . . 0.0 110.3 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 3.4 mttt -90.38 -22.99 21.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.229 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -70.36 -43.86 69.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.574 1.172 . . . . 0.0 110.973 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.53 -54.03 7.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 110.293 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.81 175.04 2.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.427 1.079 . . . . 0.0 109.246 -179.93 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.8 mt -124.91 134.3 52.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.114 . . . . 0.0 109.301 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 5.5 tptm -40.65 105.96 0.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.288 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.449 1.093 . . . . 0.0 109.333 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 27.9 m . . . . . 0 N--CA 1.452 -0.367 0 N-CA-C 110.049 -0.352 . . . . 0.0 110.049 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.603 ' N ' HD23 ' A' ' 2' ' ' LEU . 1.1 pt? -164.74 86.25 0.43 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.102 . . . . 0.0 109.251 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 2.7 ttmt 63.13 134.85 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.484 1.115 . . . . 0.0 109.328 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 149.44 -58.59 0.45 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.545 1.153 . . . . 0.0 110.984 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.2 t80 55.7 56.24 6.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 0.774 . . . . 0.0 110.962 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.408 ' O ' ' N ' ' A' ' 10' ' ' PHE . 14.4 ptp180 -107.18 -19.89 13.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 110.317 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.449 ' O ' HG23 ' A' ' 11' ' ' VAL . 1.4 mm? -55.63 -56.39 20.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 109.345 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 55.4 t -57.43 -33.71 44.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.56 1.163 . . . . 0.0 109.355 179.933 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.531 HD22 ' NH1' ' A' ' 13' ' ' ARG . 6.3 mt -74.77 -25.0 58.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 109.306 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.408 ' N ' ' O ' ' A' ' 6' ' ' ARG . 0.7 OUTLIER -78.71 -24.14 45.11 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.469 1.106 . . . . 0.0 110.994 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.809 ' O ' HG23 ' A' ' 15' ' ' VAL . 85.6 t -74.29 -45.48 46.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.93 -8.01 45.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.531 ' NH1' HD22 ' A' ' 9' ' ' LEU . 0.0 OUTLIER -88.02 -37.28 16.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.338 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.621 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -72.13 -31.18 65.77 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.423 1.077 . . . . 0.0 110.976 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.809 HG23 ' O ' ' A' ' 11' ' ' VAL . 3.1 t -71.51 -23.54 22.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 109.31 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 10.8 tpt180 -86.24 -18.86 30.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.316 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.54 -19.27 23.96 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.477 1.11 . . . . 0.0 109.269 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.84 -44.4 49.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 111.001 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -75.24 -43.52 51.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.534 1.146 . . . . 0.0 110.308 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.0 101.24 11.02 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 109.292 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -105.74 -61.05 1.55 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 0.0 109.342 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -164.65 75.14 0.28 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.46 1.1 . . . . 0.0 109.261 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.438 1.086 . . . . 0.0 109.289 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 68.8 p . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.05 -0.352 . . . . 0.0 110.05 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 74.02 96.02 0.07 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.346 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 1.1 tttt -127.62 59.78 1.44 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.356 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -91.24 -82.28 1.42 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.479 1.112 . . . . 0.0 110.964 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -87.19 169.14 12.61 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.528 0.781 . . . . 0.0 110.935 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 15.6 ptt180 -107.4 27.44 9.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.278 179.95 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 mp -92.83 -47.35 7.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.424 1.077 . . . . 0.0 109.326 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 69.3 t -58.99 -30.59 43.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 109.248 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.501 HD22 ' NH1' ' A' ' 13' ' ' ARG . 4.7 mt -76.67 -26.12 54.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.568 1.167 . . . . 0.0 109.333 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 28.8 t80 -77.84 -24.41 48.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.615 1.197 . . . . 0.0 111.047 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.819 ' O ' HG23 ' A' ' 15' ' ' VAL . 70.3 t -73.43 -45.92 50.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.6 tptp -69.09 -8.92 49.7 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.395 1.059 . . . . 0.0 109.29 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.501 ' NH1' HD22 ' A' ' 9' ' ' LEU . 1.8 mpt_? -86.43 -38.92 16.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 110.285 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.62 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -70.89 -31.25 67.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.819 HG23 ' O ' ' A' ' 11' ' ' VAL . 3.2 t -71.4 -23.32 22.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.541 1.15 . . . . 0.0 109.306 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 19.1 ttm-85 -85.21 -18.62 33.5 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.423 1.077 . . . . 0.0 110.282 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.2 mttp -89.22 -23.11 22.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.323 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -76.97 -37.84 54.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.97 -179.94 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -70.08 -49.09 54.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.158 . . . . 0.0 110.326 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -40.9 -56.28 2.27 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.476 1.11 . . . . 0.0 109.237 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -87.44 -174.24 4.73 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.548 1.155 . . . . 0.0 109.254 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -90.26 -105.51 0.09 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.335 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 110.059 -0.349 . . . . 0.0 110.059 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -176.47 86.32 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.274 -179.921 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.61 112.43 0.5 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.159 . . . . 0.0 109.303 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 153.77 89.01 0.07 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.477 1.111 . . . . 0.0 110.975 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER 58.05 113.53 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 0.755 . . . . 0.0 110.969 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.533 ' NH2' ' CZ ' ' A' ' 10' ' ' PHE . 14.1 ptm180 -73.82 -21.97 59.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 110.297 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -56.04 -54.26 47.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 1.104 . . . . 0.0 109.316 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 88.6 t -55.7 -25.94 19.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.424 1.077 . . . . 0.0 109.287 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.9 mt -77.93 -28.2 49.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.238 -179.939 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.533 ' CZ ' ' NH2' ' A' ' 6' ' ' ARG . 2.8 m-85 -80.85 -21.41 40.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.999 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.708 ' O ' HG23 ' A' ' 15' ' ' VAL . 86.6 t -73.81 -40.04 52.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.268 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 26.4 tptt -67.18 -36.21 81.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.457 1.098 . . . . 0.0 109.346 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 11.6 mmt180 -82.81 -4.92 58.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 110.349 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.541 ' O ' ' CD1' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -90.05 -30.82 17.47 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.462 1.101 . . . . 0.0 110.981 179.962 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.708 HG23 ' O ' ' A' ' 11' ' ' VAL . 1.7 t -90.08 -21.17 6.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.47 -23.23 29.98 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 0.0 110.303 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.8 tptp -89.21 -23.09 22.46 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.522 1.139 . . . . 0.0 109.308 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 4.6 tpt -80.48 -30.46 37.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.097 . . . . 0.0 111.01 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.4 -48.88 13.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.308 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 70.58 102.27 0.06 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.569 1.168 . . . . 0.0 109.337 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.2 pp -64.07 116.97 6.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.429 1.081 . . . . 0.0 109.324 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -85.15 98.09 10.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.328 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . 0.464 ' HB3' HD23 ' A' ' 2' ' ' LEU . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.011 -0.366 . . . . 0.0 110.011 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.464 HD23 ' HB3' ' A' ' 1' ' ' SER . 0.5 OUTLIER -166.61 104.74 0.6 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.358 179.98 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 1.3 tttt 44.6 91.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.316 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.548 ' C ' ' CG ' ' A' ' 5' ' ' PHE . . . 139.5 -58.91 0.59 Allowed Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.471 1.107 . . . . 0.0 110.928 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.548 ' CG ' ' C ' ' A' ' 4' ' ' GLY . 6.2 p90 38.5 74.99 0.08 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 0.784 . . . . 0.0 110.954 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.474 ' CB ' ' O ' ' A' ' 5' ' ' PHE . 0.7 OUTLIER 159.65 -26.39 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.523 1.14 . . . . 0.0 110.24 -179.995 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.789 HD22 ' C ' ' A' ' 7' ' ' LEU . 0.0 OUTLIER -80.11 -14.82 58.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.503 HG23 HD13 ' A' ' 7' ' ' LEU . 56.8 t -87.1 -24.03 6.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.488 1.117 . . . . 0.0 109.337 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.9 mt -80.04 -31.32 39.52 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.492 1.12 . . . . 0.0 109.286 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -77.7 -21.27 52.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.156 . . . . 0.0 111.026 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.715 ' O ' HG23 ' A' ' 15' ' ' VAL . 15.3 t -73.99 -40.99 52.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.591 1.182 . . . . 0.0 109.332 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.79 -34.97 78.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.319 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.9 mmt85 -83.9 -5.05 59.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 0.0 110.306 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.561 ' O ' ' CD1' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -90.78 -29.23 17.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 110.974 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.715 HG23 ' O ' ' A' ' 11' ' ' VAL . 1.9 t -93.75 -21.92 5.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.445 1.09 . . . . 0.0 109.268 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -90.35 -20.92 22.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 110.328 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.14 -23.62 26.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.54 -41.72 62.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 111.052 179.94 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.7 mpt_? -82.04 -50.54 8.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 110.283 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.26 82.36 6.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 0.0 109.299 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -40.67 118.72 0.99 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.589 1.181 . . . . 0.0 109.318 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.442 ' CG ' ' N ' ' A' ' 23' ' ' LEU . 4.5 tttm -54.94 -103.55 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.56 1.163 . . . . 0.0 109.318 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.442 ' N ' ' CG ' ' A' ' 22' ' ' LYS . 5.4 mt . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 4.6 m . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.997 -0.372 . . . . 0.0 109.997 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.41 ' O ' ' O ' ' A' ' 3' ' ' LYS . 1.0 OUTLIER -174.33 -59.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.147 . . . . 0.0 109.252 -179.972 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.505 ' CG ' ' N ' ' A' ' 4' ' ' GLY . 0.0 OUTLIER 44.37 -167.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.586 1.179 . . . . 0.0 109.338 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.505 ' N ' ' CG ' ' A' ' 3' ' ' LYS . . . 153.69 -65.27 0.34 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.542 1.152 . . . . 0.0 110.973 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -88.91 165.82 14.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.472 0.748 . . . . 0.0 111.022 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.03 -18.23 50.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.538 1.149 . . . . 0.0 110.332 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -47.88 -51.65 22.28 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.489 1.118 . . . . 0.0 109.357 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 92.3 t -56.11 -38.25 52.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.277 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.434 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 1.1 mt -69.79 -27.62 65.05 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.532 1.145 . . . . 0.0 109.305 179.942 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -76.72 -23.97 53.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 111.016 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.822 ' O ' HG23 ' A' ' 15' ' ' VAL . 3.4 t -73.53 -46.0 49.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.554 1.158 . . . . 0.0 109.283 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 10.7 tptt -68.86 -10.27 56.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.285 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.434 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.0 OUTLIER -84.43 -39.18 19.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 110.332 179.918 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.624 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -71.77 -29.9 64.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 110.982 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.822 HG23 ' O ' ' A' ' 11' ' ' VAL . 3.7 t -74.11 -23.69 18.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.283 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.13 -20.41 24.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.569 1.168 . . . . 0.0 110.284 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.42 -22.98 32.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.145 . . . . 0.0 109.288 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -79.82 -46.81 16.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 110.987 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.62 -48.2 34.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 110.319 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.0 mtmt -102.04 97.18 7.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 109.332 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.576 ' C ' HD12 ' A' ' 21' ' ' LEU . 3.4 pp -114.46 170.39 8.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.105 . . . . 0.0 109.331 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.9 mtpp -74.84 -103.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.561 1.163 . . . . 0.0 109.354 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.273 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . 0.411 ' O ' ' N ' ' A' ' 3' ' ' LYS . 29.2 t . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 110.034 -0.358 . . . . 0.0 110.034 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -62.63 84.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.568 1.167 . . . . 0.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.411 ' N ' ' O ' ' A' ' 1' ' ' SER . 2.6 tptt -106.54 136.8 45.68 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.091 . . . . 0.0 109.351 179.945 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.439 ' O ' ' CB ' ' A' ' 5' ' ' PHE . . . 125.56 -51.13 0.84 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.406 1.066 . . . . 0.0 111.078 -179.947 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.439 ' CB ' ' O ' ' A' ' 4' ' ' GLY . 0.3 OUTLIER 71.18 -58.45 0.57 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.455 0.738 . . . . 0.0 110.995 179.926 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.5 mpp_? -73.55 -16.39 61.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.561 1.163 . . . . 0.0 110.346 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -54.02 -41.19 67.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.498 ' O ' HG12 ' A' ' 11' ' ' VAL . 92.6 t -58.51 -61.7 1.28 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.546 1.154 . . . . 0.0 109.253 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.4 mt -52.56 -21.54 3.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 109.285 -179.945 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -85.89 -22.41 27.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 110.963 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.702 ' O ' HG23 ' A' ' 15' ' ' VAL . 0.3 OUTLIER -73.91 -37.97 49.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 109.257 -179.963 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.5 -37.99 80.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.431 1.082 . . . . 0.0 109.338 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 9.9 mmt180 -81.64 -4.25 55.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.344 179.915 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.551 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.0 OUTLIER -90.04 -31.55 17.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.44 1.087 . . . . 0.0 111.061 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.702 HG23 ' O ' ' A' ' 11' ' ' VAL . 1.8 t -89.48 -21.56 6.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.8 tpp85 -84.24 -23.04 30.59 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.453 1.096 . . . . 0.0 110.305 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -93.71 -21.71 19.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 0.0 109.281 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -71.13 -45.45 63.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 111.011 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.16 77.8 3.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 110.361 179.92 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.07 143.14 11.06 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.513 1.133 . . . . 0.0 109.309 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -167.89 -64.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.107 . . . . 0.0 109.246 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -140.96 134.75 30.38 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.539 1.149 . . . . 0.0 109.26 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 2.7 pp . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.558 1.161 . . . . 0.0 109.276 179.987 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 38.8 m . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 110.075 -0.343 . . . . 0.0 110.075 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.949 HD13 ' N ' ' A' ' 3' ' ' LYS . 0.0 OUTLIER -66.2 -18.86 65.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.319 179.94 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.949 ' N ' HD13 ' A' ' 2' ' ' LEU . 0.0 OUTLIER -85.06 145.04 27.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.422 1.076 . . . . 0.0 109.281 -179.963 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.449 ' O ' HG23 ' A' ' 8' ' ' VAL . . . 141.94 86.74 0.1 OUTLIER Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.529 1.143 . . . . 0.0 110.95 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -39.97 -54.18 2.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 0.793 . . . . 0.0 110.952 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 42.9 mtp85 -102.51 -22.17 14.08 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.455 1.097 . . . . 0.0 110.295 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.639 ' O ' HG23 ' A' ' 11' ' ' VAL . 0.1 OUTLIER -53.17 -39.03 63.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.449 HG23 ' O ' ' A' ' 4' ' ' GLY . 79.5 t -61.28 -38.87 80.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.492 1.12 . . . . 0.0 109.251 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.505 HD22 ' NH1' ' A' ' 13' ' ' ARG . 6.0 mt -69.05 -28.12 66.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.442 1.089 . . . . 0.0 109.262 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.2 t80 -76.23 -24.21 54.57 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 111.036 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.806 ' O ' HG23 ' A' ' 15' ' ' VAL . 92.2 t -73.17 -46.11 51.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.413 1.071 . . . . 0.0 109.3 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.91 -10.54 54.08 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.114 . . . . 0.0 109.335 179.929 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.505 ' NH1' HD22 ' A' ' 9' ' ' LEU . 0.6 OUTLIER -86.51 -36.63 18.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.425 1.078 . . . . 0.0 110.313 179.964 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.621 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -72.36 -29.74 64.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 111.04 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.806 HG23 ' O ' ' A' ' 11' ' ' VAL . 3.0 t -74.77 -23.28 17.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.4 mmm180 -83.86 -22.19 31.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.33 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.73 -19.7 25.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.268 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.56 -44.4 62.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.441 1.088 . . . . 0.0 110.993 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -65.9 -37.26 85.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.446 1.091 . . . . 0.0 110.335 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.9 mtmt 56.52 170.09 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.443 1.089 . . . . 0.0 109.317 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -65.75 101.53 0.65 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.485 1.116 . . . . 0.0 109.304 -179.914 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -44.76 -77.82 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.462 1.101 . . . . 0.0 109.332 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 13.0 mt . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.519 1.137 . . . . 0.0 109.249 -179.956 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 14.9 m . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.998 -0.371 . . . . 0.0 109.998 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 64.39 111.06 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 109.265 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 44.07 87.19 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.553 1.158 . . . . 0.0 109.235 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 136.34 66.68 0.06 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.445 1.09 . . . . 0.0 111.006 179.933 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 4.6 m-85 -96.07 110.9 23.07 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 0.76 . . . . 0.0 110.953 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.1 mtp180 -147.72 61.7 1.14 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 110.331 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.2 mp -96.88 -61.93 1.33 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 0.0 109.28 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 95.1 t -55.39 -26.87 19.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.14 . . . . 0.0 109.314 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.41 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 8.0 mt -78.85 -23.47 44.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.353 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 55.0 t80 -85.0 -21.45 29.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.617 1.198 . . . . 0.0 110.985 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.506 ' O ' HG13 ' A' ' 15' ' ' VAL . 21.6 t -78.77 -30.98 15.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -83.62 0.17 47.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 109.291 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.41 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.1 OUTLIER -93.47 -48.98 6.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 110.256 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.609 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -63.03 -31.04 72.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.432 1.082 . . . . 0.0 110.983 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.579 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 32.6 m -70.23 -53.91 21.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.534 ' N ' HG23 ' A' ' 15' ' ' VAL . 0.6 OUTLIER -59.09 -22.15 60.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 110.261 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 12.9 tmtt? -86.57 -22.36 26.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 109.33 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -80.62 -43.69 20.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.11 . . . . 0.0 111.019 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -42.38 -59.7 1.75 Allowed 'General case' 0 C--N 1.327 -0.396 0 O-C-N 124.476 1.11 . . . . 0.0 110.353 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -172.24 83.29 0.06 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.424 1.078 . . . . 0.0 109.367 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 56.77 165.66 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.526 1.141 . . . . 0.0 109.308 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.482 ' HE2' HD23 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -129.78 75.76 1.67 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.303 -179.953 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.482 HD23 ' HE2' ' A' ' 22' ' ' LYS . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.467 1.105 . . . . 0.0 109.305 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 1.4 m . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.035 -0.357 . . . . 0.0 110.035 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 52.5 tp -103.18 -61.7 1.38 Allowed 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.519 1.137 . . . . 0.0 109.321 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.89 170.91 14.99 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.565 1.166 . . . . 0.0 109.349 179.946 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 162.88 56.21 0.02 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.531 1.144 . . . . 0.0 111.01 -179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.405 ' O ' ' CG ' ' A' ' 6' ' ' ARG . 0.2 OUTLIER 45.08 33.37 1.06 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.49 0.759 . . . . 0.0 110.981 179.946 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.405 ' CG ' ' O ' ' A' ' 5' ' ' PHE . 22.3 ptt-85 41.09 34.86 0.33 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 110.269 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.783 ' O ' HG23 ' A' ' 11' ' ' VAL . 0.2 OUTLIER -62.19 -45.86 91.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.448 1.093 . . . . 0.0 109.228 -179.937 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 75.9 t -65.66 -43.89 93.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.316 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.438 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 3.5 mt -63.58 -25.22 68.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 82.9 t80 -84.48 -21.64 30.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.565 1.166 . . . . 0.0 111.014 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.783 HG23 ' O ' ' A' ' 7' ' ' LEU . 78.1 t -76.38 -30.71 19.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 109.325 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.5 tptt -83.81 0.34 47.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.299 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.646 HH11 HH21 ' A' ' 16' ' ' ARG . 0.0 OUTLIER -93.77 -49.0 6.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.439 1.087 . . . . 0.0 110.243 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.607 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -63.21 -30.67 71.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 111.0 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.586 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 31.6 m -70.86 -54.02 19.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.464 1.103 . . . . 0.0 109.254 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.646 HH21 HH11 ' A' ' 13' ' ' ARG . 2.0 mtm105 -61.07 -20.31 62.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.27 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 13.0 tmtt? -88.42 -23.11 23.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 109.279 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -71.18 -54.53 10.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 110.958 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.47 -48.49 76.99 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.399 1.062 . . . . 0.0 110.28 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.17 -176.07 2.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 60.46 151.44 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.442 1.089 . . . . 0.0 109.305 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 20.9 tttt -125.17 127.66 47.16 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 109.338 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.262 -179.944 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.367 0 N-CA-C 110.039 -0.356 . . . . 0.0 110.039 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.4 HD22 ' HA ' ' A' ' 2' ' ' LEU . 0.3 OUTLIER 47.21 80.21 0.05 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 109.338 179.973 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.18 97.01 9.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 109.29 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -175.63 -68.36 0.05 OUTLIER Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.435 1.085 . . . . 0.0 110.986 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 70.6 m-85 -108.76 179.13 4.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.563 0.802 . . . . 0.0 110.982 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.0 ptt180 -132.97 54.6 1.95 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.436 1.085 . . . . 0.0 110.322 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -105.0 -53.19 2.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.257 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 52.9 t -61.74 -31.59 51.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.447 1.092 . . . . 0.0 109.306 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.1 mt -77.48 -23.1 50.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 109.265 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 31.3 t80 -84.64 -20.74 30.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 110.992 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.419 ' O ' ' CD2' ' A' ' 14' ' ' TYR . 3.8 t -77.89 -36.15 21.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.288 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.402 ' C ' HG22 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -78.56 -1.55 34.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.554 1.159 . . . . 0.0 109.345 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -92.01 -47.26 7.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 110.36 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.605 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.88 -33.29 74.98 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.47 1.106 . . . . 0.0 110.941 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.578 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 33.8 m -67.14 -53.58 32.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.123 . . . . 0.0 109.273 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.522 ' N ' HG23 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -65.19 -21.75 66.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.153 . . . . 0.0 110.278 -179.952 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -88.93 -19.19 26.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -69.71 -53.93 16.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 111.023 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -65.43 -34.81 79.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.283 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 6.4 mmtt -140.83 106.37 5.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.234 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.42 HD23 ' H ' ' A' ' 21' ' ' LEU . 0.8 OUTLIER -101.68 131.29 48.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.299 179.998 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 60.06 162.85 0.05 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 4.4 mm? . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.565 1.166 . . . . 0.0 109.293 -179.981 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . 0.476 ' OG ' HG11 ' A' ' 8' ' ' VAL . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.998 -0.371 . . . . 0.0 109.998 . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.2 tt -150.38 104.62 3.25 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 4.0 ttpm? -156.67 -67.35 0.1 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.464 1.102 . . . . 0.0 109.294 -179.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -157.82 -77.66 0.02 OUTLIER Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.542 1.151 . . . . 0.0 111.043 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -43.85 167.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 0.742 . . . . 0.0 110.975 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 1.6 mtt180 -131.87 16.3 4.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.141 . . . . 0.0 110.315 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.5 ' O ' HG23 ' A' ' 11' ' ' VAL . 0.4 OUTLIER -71.5 -49.37 41.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.4 1.062 . . . . 0.0 109.255 -179.968 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.476 HG11 ' OG ' ' A' ' 1' ' ' SER . 85.2 t -54.63 -33.34 27.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.433 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 6.6 mt -72.31 -25.36 61.54 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.503 1.127 . . . . 0.0 109.33 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.4 m-85 -83.59 -21.53 32.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.112 . . . . 0.0 111.023 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.523 ' O ' HG13 ' A' ' 15' ' ' VAL . 62.4 t -78.33 -30.21 15.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.29 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.402 ' C ' HG22 ' A' ' 15' ' ' VAL . 1.8 mptp? -83.95 -0.0 49.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.16 . . . . 0.0 109.347 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.433 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 3.5 mpt_? -93.44 -49.15 6.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.522 1.139 . . . . 0.0 110.324 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.607 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.94 -30.78 71.82 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.489 1.118 . . . . 0.0 111.045 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.569 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 32.2 m -70.24 -53.92 20.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.537 ' N ' HG23 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -63.51 -21.83 66.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 110.291 179.964 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 7.8 mmmt -83.41 -19.35 36.15 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.144 . . . . 0.0 109.244 -179.938 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 4.1 ttp -78.06 -48.14 16.76 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.473 1.108 . . . . 0.0 110.958 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.2 mpt_? -91.77 81.05 5.24 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.541 1.151 . . . . 0.0 110.264 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.9 ttpp -149.14 -60.13 0.22 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.465 1.103 . . . . 0.0 109.262 179.926 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 12.5 mt 41.77 70.97 0.23 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 0.0 109.304 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -102.53 121.53 42.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.574 1.171 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.566 HD22 ' C ' ' A' ' 23' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 109.351 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 12.5 m . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.058 -0.349 . . . . 0.0 110.058 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.2 tt -98.18 154.17 17.95 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.575 1.172 . . . . 0.0 109.254 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -149.89 -71.34 0.19 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.262 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 177.36 -42.8 0.1 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.444 1.09 . . . . 0.0 110.979 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 10.2 m-85 -51.09 139.27 18.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 0.747 . . . . 0.0 111.005 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.94 -20.69 9.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.535 1.147 . . . . 0.0 110.287 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -45.02 -45.29 10.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 109.332 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 59.1 t -60.39 -49.4 84.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.319 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.428 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 2.2 mt -61.29 -25.02 66.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.339 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -82.44 -21.82 35.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.454 1.096 . . . . 0.0 110.994 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.415 ' O ' HG13 ' A' ' 15' ' ' VAL . 6.9 t -76.58 -35.25 25.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.56 1.162 . . . . 0.0 109.303 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.4 ' C ' HG22 ' A' ' 15' ' ' VAL . 0.2 OUTLIER -79.38 -1.51 37.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.28 -179.94 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.428 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.7 OUTLIER -92.16 -47.5 7.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.16 . . . . 0.0 110.239 -179.982 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.605 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.92 -32.81 74.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 111.049 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.578 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 33.8 m -67.87 -53.48 30.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.517 ' N ' HG23 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -60.91 -21.63 63.55 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.56 1.163 . . . . 0.0 110.293 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.92 -21.18 31.96 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.521 1.138 . . . . 0.0 109.268 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -83.14 -45.44 13.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.14 . . . . 0.0 110.976 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.55 -48.71 78.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 110.267 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -179.29 168.18 1.5 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.301 179.943 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 19.9 tp -118.07 72.46 0.86 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.19 174.95 8.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 109.281 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 7.1 tp . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.434 1.084 . . . . 0.0 109.342 179.999 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 12.9 m . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.032 -0.359 . . . . 0.0 110.032 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.2 tp -157.91 172.72 17.95 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.469 1.105 . . . . 0.0 109.32 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 1.7 tttp 76.5 -72.45 0.1 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.484 1.115 . . . . 0.0 109.318 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 153.82 60.51 0.01 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.442 1.089 . . . . 0.0 111.048 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -171.54 121.4 0.5 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 0.786 . . . . 0.0 111.036 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -136.12 57.17 1.79 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.15 . . . . 0.0 110.186 -179.937 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.2 tt -98.15 -58.37 1.99 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.432 1.082 . . . . 0.0 109.345 179.917 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 61.9 t -59.57 -16.87 11.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 0.0 109.279 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.434 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 5.0 mt -87.41 -25.57 23.73 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 179.936 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 23.7 t80 -86.5 -20.16 28.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 110.99 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.497 ' O ' HG13 ' A' ' 15' ' ' VAL . 0.5 OUTLIER -80.49 -25.77 11.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.155 . . . . 0.0 109.326 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.406 ' C ' HG22 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -87.31 -1.95 58.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 -179.993 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.434 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 2.7 mpt_? -92.39 -47.63 7.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 0.0 110.258 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.605 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.85 -32.2 73.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.546 1.154 . . . . 0.0 111.064 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.549 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 33.3 m -68.42 -53.89 25.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.282 179.94 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.534 ' N ' HG23 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -61.96 -21.71 65.03 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.289 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.67 -22.3 34.65 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.0 -43.25 22.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.098 . . . . 0.0 110.992 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 4.6 mtt85 -85.6 -63.68 1.28 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.477 1.111 . . . . 0.0 110.242 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 22' ' ' LYS . 9.8 mtpt -80.4 -171.53 3.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 109.328 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.557 HD23 ' HB2' ' A' ' 22' ' ' LYS . 0.4 OUTLIER 64.79 -77.75 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 109.307 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.557 ' HB2' HD23 ' A' ' 21' ' ' LEU . 2.6 mttp -137.01 144.92 43.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 1.1 . . . . 0.0 109.238 -179.92 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 2.5 mt . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 179.926 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 110.024 -0.362 . . . . 0.0 110.024 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 2.5 mm? -61.43 178.81 0.26 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 0.0 109.275 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.64 164.54 14.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 109.35 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.448 ' C ' ' CD1' ' A' ' 5' ' ' PHE . . . 139.22 -53.26 0.7 Allowed Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.48 1.112 . . . . 0.0 110.964 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.448 ' CD1' ' C ' ' A' ' 4' ' ' GLY . 74.4 m-85 -157.78 154.33 27.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.569 0.805 . . . . 0.0 111.003 179.914 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.74 46.81 2.48 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.577 1.173 . . . . 0.0 110.331 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -90.7 -54.06 4.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.156 . . . . 0.0 109.307 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 53.5 t -60.64 -18.33 16.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.566 1.166 . . . . 0.0 109.323 179.944 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.5 mt -87.49 -22.86 24.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 109.346 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 49.8 t80 -84.58 -21.96 30.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 111.033 179.925 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.62 ' O ' HG13 ' A' ' 15' ' ' VAL . 0.8 OUTLIER -80.92 -29.68 11.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 0.0 109.293 -179.973 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -85.06 2.27 44.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.429 1.081 . . . . 0.0 109.257 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.27 -49.09 5.35 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 0.0 110.329 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.607 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -64.92 -27.0 68.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.391 1.057 . . . . 0.0 110.963 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.62 HG13 ' O ' ' A' ' 11' ' ' VAL . 29.6 m -72.99 -53.89 17.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.112 . . . . 0.0 109.269 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.536 ' N ' HG23 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -58.36 -21.93 51.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 110.252 -179.937 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.62 -22.82 27.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 109.328 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -89.26 -52.66 4.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.469 1.106 . . . . 0.0 110.938 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.6 -40.32 88.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 110.287 -179.946 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.412 ' CB ' ' O ' ' A' ' 16' ' ' ARG . 1.7 ttmt -87.97 165.99 14.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.443 1.09 . . . . 0.0 109.367 179.943 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.689 HD13 ' N ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -135.38 56.52 1.83 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.562 1.163 . . . . 0.0 109.291 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 5.3 mmtt -121.65 165.3 15.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.128 . . . . 0.0 109.265 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 109.292 -179.978 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.024 -0.361 . . . . 0.0 110.024 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -174.61 153.31 1.8 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.526 1.141 . . . . 0.0 109.232 179.973 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -167.47 -64.13 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 109.252 179.93 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 132.22 65.62 0.08 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.45 1.094 . . . . 0.0 111.004 -179.937 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -165.88 151.79 9.15 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.501 0.765 . . . . 0.0 111.023 -179.99 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -82.32 -17.02 47.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.12 . . . . 0.0 110.26 -179.958 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -53.53 -48.57 68.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.288 -179.997 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.498 ' HA ' HG12 ' A' ' 11' ' ' VAL . 59.0 t -61.06 -34.74 61.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.565 1.166 . . . . 0.0 109.27 -179.955 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.5 mt -71.27 -19.33 62.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 109.331 179.997 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -93.15 -19.98 20.94 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 110.964 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.498 HG12 ' HA ' ' A' ' 8' ' ' VAL . 0.9 OUTLIER -97.81 -1.29 10.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.458 1.099 . . . . 0.0 109.345 179.941 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -109.08 -13.17 14.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 0.0 109.349 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -101.09 -15.21 17.49 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.278 -179.964 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 1.018 ' CE1' HG13 ' A' ' 15' ' ' VAL . 0.1 OUTLIER -92.55 -18.33 23.27 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.548 1.155 . . . . 0.0 110.987 -179.978 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 1.018 HG13 ' CE1' ' A' ' 14' ' ' TYR . 2.4 m -84.38 -40.09 15.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.322 -179.964 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.47 -22.51 60.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 0.0 110.267 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.486 ' CD ' ' HA ' ' A' ' 14' ' ' TYR . 0.3 OUTLIER -77.82 -25.5 48.91 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.46 1.1 . . . . 0.0 109.287 -179.925 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 1.1 ttp -76.68 -50.37 13.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 110.931 -179.984 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -47.94 -53.97 14.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.147 . . . . 0.0 110.351 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.91 -68.78 0.36 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 179.977 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.4 ' CB ' ' O ' ' A' ' 17' ' ' LYS . 1.5 tp -44.8 112.74 0.46 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 109.271 -179.955 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 66.9 112.72 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.572 1.17 . . . . 0.0 109.333 -179.977 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.589 ' O ' HD23 ' A' ' 23' ' ' LEU . 6.5 tt . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 109.334 179.973 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.027 -0.36 . . . . 0.0 110.027 . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -152.92 59.33 0.79 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.475 1.109 . . . . 0.0 109.319 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 3.6 mttt -151.92 78.3 1.24 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 109.235 -179.947 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.43 ' O ' HD12 ' A' ' 7' ' ' LEU . . . 129.31 72.98 0.14 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.49 1.119 . . . . 0.0 110.971 179.92 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.454 ' O ' ' CB ' ' A' ' 6' ' ' ARG . 1.3 t80 -45.66 111.96 0.41 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.471 0.748 . . . . 0.0 110.933 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.454 ' CB ' ' O ' ' A' ' 5' ' ' PHE . 2.9 mtt180 161.98 -27.61 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.496 1.122 . . . . 0.0 110.337 179.968 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.43 HD12 ' O ' ' A' ' 4' ' ' GLY . 2.1 mp -50.93 -52.31 43.48 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.67 ' O ' HG12 ' A' ' 11' ' ' VAL . 93.0 t -55.31 -37.35 43.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.59 1.181 . . . . 0.0 109.315 -179.985 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.437 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 0.8 OUTLIER -75.13 -23.52 57.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.093 . . . . 0.0 109.311 179.969 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -87.18 -21.64 25.79 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.979 -179.998 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.67 HG12 ' O ' ' A' ' 8' ' ' VAL . 0.6 OUTLIER -78.06 -27.3 14.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.261 179.995 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.21 -0.84 56.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.448 1.092 . . . . 0.0 109.327 179.966 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.437 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 3.5 mpt_? -93.18 -48.38 6.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 110.303 -179.987 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.608 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -62.98 -31.35 72.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 111.063 179.942 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.565 HG12 ' CZ ' ' A' ' 14' ' ' TYR . 32.7 m -69.83 -53.8 22.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.517 1.135 . . . . 0.0 109.358 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.532 ' N ' HG23 ' A' ' 15' ' ' VAL . 3.0 ttp180 -58.62 -21.01 52.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.265 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.1 tttt -87.6 -21.66 25.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.267 -179.987 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 34.7 mmm -77.79 -47.64 18.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 110.961 -179.974 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -49.78 -49.9 46.77 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 110.339 -179.975 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 4.4 tttt -69.34 -63.87 0.98 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 109.243 -179.967 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 9.7 tp 74.93 65.61 0.07 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 -179.982 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.0 mtmt -153.09 103.96 2.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 0.0 109.286 179.982 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.347 179.958 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 73.2 m . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.016 -0.364 . . . . 0.0 110.016 . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 3.8 tt -50.5 153.9 1.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 109.305 179.974 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.01 154.25 0.26 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.094 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -101.99 -54.95 0.89 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.518 1.136 . . . . 0.0 110.988 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 19.7 m-85 -39.79 121.22 1.23 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 0.757 . . . . 0.0 110.962 -179.96 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.25 -16.52 34.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 110.293 -179.96 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.6 mm? -46.43 -51.97 14.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.29 179.972 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 70.8 t -52.48 -42.2 38.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.428 ' O ' ' CD ' ' A' ' 13' ' ' ARG . 5.0 mt -65.95 -24.89 66.9 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 109.27 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 11.2 t80 -83.09 -21.59 33.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 110.942 -179.974 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.545 ' O ' HG13 ' A' ' 15' ' ' VAL . 40.5 t -77.02 -34.09 21.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.551 1.157 . . . . 0.0 109.317 179.996 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.423 ' C ' HG22 ' A' ' 15' ' ' VAL . 0.0 OUTLIER -80.4 0.63 32.43 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.564 1.165 . . . . 0.0 109.291 179.986 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.428 ' CD ' ' O ' ' A' ' 9' ' ' LEU . 0.3 OUTLIER -95.21 -47.49 6.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.307 -179.975 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.612 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -64.34 -28.69 69.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 0.0 111.027 179.99 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.545 HG13 ' O ' ' A' ' 11' ' ' VAL . 33.0 m -69.51 -53.69 23.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 179.969 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.524 ' N ' HG23 ' A' ' 15' ' ' VAL . 2.0 ttt85 -63.17 -21.77 66.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 0.0 110.275 179.962 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.39 -22.83 40.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 2.0 ttm -77.69 -55.76 5.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.541 1.151 . . . . 0.0 110.943 -179.989 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 2.6 mmt-85 -58.05 -36.64 73.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.108 . . . . 0.0 110.391 179.92 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 1.6 ttmt 69.56 152.11 0.1 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.431 1.082 . . . . 0.0 109.332 -179.947 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -43.08 109.83 0.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.57 1.169 . . . . 0.0 109.354 -179.971 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.33 174.63 5.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.395 179.938 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.265 -179.952 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 64.5 m . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.026 -0.361 . . . . 0.0 110.026 . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -101.76 148.54 25.16 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.12 . . . . 0.0 109.249 -179.965 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -92.09 114.11 26.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.259 -179.985 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -150.45 -66.06 0.01 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.522 1.138 . . . . 0.0 111.04 179.954 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 12.3 m-85 -100.45 137.36 38.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 0.777 . . . . 0.0 111.0 179.981 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 3.9 mtp180 -53.0 -20.32 3.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.479 1.112 . . . . 0.0 110.286 -179.949 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.504 ' O ' HG23 ' A' ' 11' ' ' VAL . 0.8 OUTLIER -49.86 -47.26 51.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 -179.997 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 62.0 t -56.99 -35.5 47.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 0.0 109.288 179.964 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.508 HD22 ' NH1' ' A' ' 13' ' ' ARG . 3.4 mt -72.67 -26.33 61.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.257 -179.917 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -80.22 -21.87 42.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 110.981 179.948 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.504 HG23 ' O ' ' A' ' 7' ' ' LEU . 81.9 t -74.84 -42.3 46.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 109.307 -179.98 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.2 tptt -69.66 -7.88 42.85 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 109.307 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.508 ' NH1' HD22 ' A' ' 9' ' ' LEU . 0.4 OUTLIER -91.84 -38.26 12.44 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.439 1.087 . . . . 0.0 110.338 -179.99 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.629 ' C ' ' CD1' ' A' ' 14' ' ' TYR . 0.1 OUTLIER -67.35 -30.72 70.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 0.0 110.948 -179.955 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.527 HG23 ' N ' ' A' ' 16' ' ' ARG . 33.5 m -69.61 -54.12 21.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.527 ' N ' HG23 ' A' ' 15' ' ' VAL . 13.3 ttm180 -64.89 -22.22 66.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 1.152 . . . . 0.0 110.285 -179.994 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -82.71 -23.16 34.2 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 18' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.43 -47.08 44.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 111.035 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 3.4 mpt_? -67.75 -43.96 78.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 110.317 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 40.7 89.68 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 0.0 109.327 -179.996 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -114.38 125.38 53.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 109.364 179.981 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.04 133.26 51.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.363 -179.998 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.4 mt . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.323 179.993 . . . . . . . . 0 0 . 1 stop_ save_